<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="-6.48698"
                        y3="1.70407"
                        z3="-3.20021"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.43663"
                        y3="-1.57663"
                        z3="-1.38902"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4489"
                        y3="2.2765"
                        z3="-0.29894"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.64703"
                        y3="-0.25168"
                        z3="2.58643"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.25875"
                        y3="-1.95435"
                        z3="2.36741"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.0023"
                        y3="0.71098"
                        z3="-2.2574"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.65493"
                        y3="3.12124"
                        z3="0.07616"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.90972"
                        y3="-0.6465"
                        z3="1.14578"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.97604"
                        y3="-1.43189"
                        z3="0.58625"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.16836"
                        y3="-0.41402"
                        z3="-1.12776"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.13344"
                        y3="3.62915"
                        z3="1.47424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.86728"
                        y3="0.11704"
                        z3="0.41365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.67224"
                        y3="-0.28858"
                        z3="1.88792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.11589"
                        y3="-0.68754"
                        z3="-0.4485"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.36045"
                        y3="-1.41875"
                        z3="1.94865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1551"
                        y3="0.0794"
                        z3="-1.35337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30641"
                        y3="-1.08014"
                        z3="0.37844"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.47851"
                        y3="-0.32563"
                        z3="-0.75554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22171"
                        y3="-0.15436"
                        z3="1.45831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.00063"
                        y3="1.58717"
                        z3="-1.51229"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.47054"
                        y3="-1.50167"
                        z3="1.26028"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.77328"
                        y3="0.01123"
                        z3="-1.28951"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.34172"
                        y3="-2.61717"
                        z3="-0.95146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.01473"
                        y3="0.30862"
                        z3="0.27758"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.79005"
                        y3="-1.27443"
                        z3="0.67198"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.95678"
                        y3="-0.5990"
                        z3="-0.51088"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.09614"
                        y3="-0.4688"
                        z3="-0.16021"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.70084"
                        y3="1.52123"
                        z3="-0.35241"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.94697"
                        y3="-1.82205"
                        z3="1.44279"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.52505"
                        y3="3.04068"
                        z3="0.37872"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.86658"
                        y3="-0.0407"
                        z3="-1.24416"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.47007"
                        y3="1.96016"
                        z3="-1.4329"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.53878"
                        y3="1.16893"
                        z3="-1.86229"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.08704"
                        y3="1.13744"
                        z3="0.06778"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.70667"
                        y3="0.40626"
                        z3="2.72989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.11908"
                        y3="-1.27338"
                        z3="2.74953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.12078"
                        y3="-2.40821"
                        z3="2.12865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.06082"
                        y3="-0.37065"
                        z3="-2.38806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.02885"
                        y3="1.89322"
                        z3="-1.77249"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.72874"
                        y3="1.96881"
                        z3="-2.26358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.33537"
                        y3="-2.18509"
                        z3="-0.79912"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.97788"
                        y3="-3.10844"
                        z3="-0.0461"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.3266"
                        y3="-3.30191"
                        z3="-1.80788"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.33876"
                        y3="-1.40416"
                        z3="0.3482"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.85948"
                        y3="2.13389"
                        z3="-0.00594"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.61326"
                        y3="-2.27116"
                        z3="2.39547"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.6733"
                        y3="-1.0422"
                        z3="1.70405"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.46444"
                        y3="-2.61519"
                        z3="0.88664"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.22858"
                        y3="0.18159"
                        z3="-1.94444"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.02643"
                        y3="-0.6902"
                        z3="-0.68665"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.7089"
                        y3="-0.63575"
                        z3="-1.59743"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.23902"
                        y3="2.90318"
                        z3="-1.92997"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.13726"
                        y3="3.59362"
                        z3="1.58154"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.6448"
                        y3="4.36459"
                        z3="1.96637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C22H21ClN4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.7115999999997</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/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/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-19715.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=000275963.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000275963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 23 23 23 24 24 25 25 27 27 28 28 29 29 29 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">33 14 23 20 30 19 21 22 30 12 13 19 14 15 17 26 49 50 30 53 54 13 14 34 15 35 16 36 37 18 20 38 18 21 22 24 39 40 25 26 41 42 43 27 28 26 29 31 44 32 45 46 47 48 33 51 33 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.725 1.4072 1.4469 1.4657 1.3772 1.2096 1.2147 1.2161 1.2208 1.4852 1.4867 1.4357 1.5377 1.4951 1.3917 1.3721 1.0126 1.0036 1.3844 1.0102 1.0109 1.5414 1.5353 1.0996 1.5321 1.0922 1.577 1.1127 1.1149 1.5076 1.524 1.1323 1.3729 1.52 1.4405 1.4958 1.1051 1.1137 1.4625 1.5425 1.0942 1.0924 1.0966 1.402 1.4021 1.3723 1.4942 1.3971 1.0919 1.3971 1.0969 1.1048 1.0973 1.0982 1.3974 1.0901 1.3973 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 20 12 13 14 14 15 26 26 49 30 30 53 8 8 13 13 14 8 8 12 12 15 2 2 2 9 9 12 9 9 9 13 13 36 14 14 14 18 18 20 9 9 18 16 16 17 4 4 8 3 3 3 16 16 39 5 5 17 6 6 18 2 2 2 41 41 42 19 19 27 21 21 26 10 10 22 24 24 31 24 24 32 25 25 25 46 46 47 3 3 7 27 27 33 28 28 33 1 1 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 3 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">23 30 19 19 15 17 17 49 50 50 53 54 54 14 34 14 34 34 15 35 15 35 35 9 12 16 12 16 16 13 36 37 36 37 37 18 20 38 20 38 38 18 21 21 17 22 22 8 24 24 16 39 40 39 40 40 17 25 25 18 26 26 41 42 43 42 43 43 27 28 28 26 29 29 22 25 25 31 44 44 32 45 45 46 47 48 47 48 48 7 11 11 33 51 51 33 52 52 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">119.8583 117.5893 124.9251 124.713 112.2478 108.1735 121.8335 119.6306 121.3513 117.7443 120.385 118.8209 117.0153 117.1855 119.4631 108.5507 124.7721 115.9535 113.7807 120.7801 108.4997 124.4649 117.3853 111.3168 117.0627 100.5154 103.5329 104.6493 119.2967 104.3528 112.1061 108.4843 113.0605 111.7229 107.0993 102.7255 118.3068 106.0314 113.337 109.1885 106.8292 112.4623 125.1268 122.3842 111.4167 125.3945 123.1869 119.7873 125.0791 114.7567 110.3637 110.4617 101.381 113.1406 110.0675 110.813 119.9064 125.5805 114.4897 126.788 119.0054 114.2057 109.0377 111.4512 101.7856 111.386 111.5819 111.2138 118.9345 120.2441 120.7951 122.1971 115.7305 122.0723 113.4047 124.1364 122.4522 119.8504 120.0682 120.0807 119.7329 120.8531 119.4137 111.0973 112.0177 111.6092 106.4716 106.583 108.7809 124.2668 109.2954 126.3578 118.6264 120.6822 120.6908 118.7419 120.493 120.7651 118.8615 118.8876 122.2509</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">23 23 23 14 14 14 30 30 30 20 20 19 19 19 19 12 12 13 13 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 49 49 50 50 53 53 54 54 14 14 34 34 8 8 8 13 13 13 34 34 34 8 8 8 12 12 12 35 35 35 2 2 2 9 9 9 12 12 12 14 14 20 20 38 38 14 14 14 18 18 18 38 38 38 9 9 21 21 9 9 18 18 16 16 17 17 4 4 8 8 5 5 17 17 6 6 18 18 19 19 28 28 19 19 27 27 21 21 29 29 21 21 21 26 26 26 24 24 44 44 24 24 45 45 27 27 51 51 28 28 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">2 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">14 14 14 23 23 23 20 20 20 30 30 12 12 13 13 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 26 26 26 26 30 30 30 30 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">9 12 16 41 42 43 16 39 40 7 11 14 34 15 35 4 24 4 24 2 12 16 2 12 16 13 36 37 13 36 37 18 21 18 21 22 25 22 25 3 7 3 7 15 35 15 35 2 9 16 2 9 16 2 9 16 9 36 37 9 36 37 9 36 37 18 20 38 18 20 38 18 20 38 17 22 17 22 17 22 3 39 40 3 39 40 3 39 40 16 22 16 22 5 25 5 25 6 26 6 26 27 28 27 28 26 29 26 29 10 25 10 25 31 44 31 44 32 45 32 45 10 22 10 22 46 47 48 46 47 48 33 51 33 51 33 52 33 52 1 32 1 32 1 31 1 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">61.7269 -57.0526 172.1251 79.5719 -43.7979 -162.4269 -119.1323 6.735 124.2486 4.1869 -178.8882 -149.0524 -0.2684 146.9563 -0.9883 -130.6501 56.0435 -52.2846 134.409 -111.4486 15.1529 140.8241 111.3218 -122.0767 3.5945 -17.6164 -140.3229 101.6166 112.9709 -9.7356 -127.7961 -7.3171 174.5338 -139.6041 42.2468 7.6685 -173.2552 174.4866 -6.4372 10.3318 -172.8238 167.7931 -15.3626 -3.9999 140.8805 -146.6524 -1.772 52.8124 -70.0652 174.2562 116.5913 -6.2864 -121.9649 -97.065 140.0574 24.3788 76.0157 -161.9034 -40.9991 12.8291 134.91 -104.1858 -134.8833 -12.8025 108.1018 -114.6331 119.7119 -0.0838 0.8774 -124.7775 115.4268 115.9654 -9.6895 -129.4852 -5.2619 174.2432 123.5582 -56.9367 -117.4943 62.0108 75.2794 -49.0633 -173.6398 -45.0427 -169.3854 66.0381 -165.3392 70.3181 -54.2584 8.1906 -171.3273 -173.6019 6.8801 -15.3023 166.3615 166.7233 -11.6129 3.3403 -176.9968 -177.2102 2.4527 -65.0023 113.1476 107.897 -73.9531 -171.244 8.6183 6.9826 -173.1551 -8.2586 172.6475 172.0501 -7.0438 178.7016 -0.9816 0.5622 -179.121 -178.36 1.4294 -0.245 179.5445 -177.0254 1.97 3.121 -177.8837 -3.5979 -122.5342 115.2092 176.2646 57.3283 -64.9283 -0.4357 179.8461 179.2475 -0.4708 -0.1857 179.7905 -179.9782 -0.002 -179.9401 0.0022 -0.2219 179.7204 -179.7476 0.3101 0.2763 -179.666</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">316</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 153383 LenC2= 24183 LenP2D= 73409.</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= 380 RedAO= T EigKep= 1.40D-04 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 22 out of a maximum of 316</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="306">3.44227 2.79738 2.79565 2.81090 2.66253 2.39405 2.43071 2.43277 2.37865 2.82931 2.80124 2.67469 2.83520 2.81158 2.60379 2.58474 1.93860 1.92098 2.59892 1.92277 1.92042 2.90358 2.90304 2.06834 2.90486 2.06740 2.96849 2.08121 2.08483 2.88053 2.90880 2.08889 2.62793 2.84330 2.69983 2.83157 2.08718 2.08343 2.74841 2.89482 2.08505 2.08825 2.08137 2.68265 2.68552 2.64459 2.86073 2.66178 2.06853 2.66598 2.07081 2.08218 2.09509 2.09490 2.66478 2.06659 2.66292 2.06646 2.05387 2.04059 2.22784 2.16962 2.00136 1.91209 2.25072 2.02911 2.13836 2.11551 2.10102 2.07154 2.10843 1.98943 2.06500 1.89104 2.11784 2.10822 2.00672 2.04840 1.89885 2.12732 2.09336 1.96442 1.96764 1.80668 1.80076 1.82560 2.09784 1.80197 1.91793 1.94614 1.96065 1.94957 1.88754 1.77042 2.06170 1.85560 1.96207 1.95352 1.85954 1.94656 2.16892 2.16764 1.92198 2.25160 2.10485 2.10912 2.14816 2.02374 1.93236 1.89989 1.85088 1.96014 1.89615 1.92133 2.08576 2.16937 2.02806 2.19096 2.07125 2.02066 1.94614 1.93214 1.82067 1.92155 1.92697 1.91413 2.05234 2.14422 2.08659 2.08385 2.07503 2.12430 1.95625 2.16755 2.15915 2.10766 2.06667 2.10885 2.09757 2.10644 2.07911 1.90720 1.95627 1.95460 1.88229 1.88011 1.88045 2.18060 1.90497 2.19749 2.06793 2.11198 2.10327 2.07594 2.10623 2.10101 2.07703 2.07549 2.13067 0.51984 -1.50840 2.48100 1.11341 -1.03226 -3.08992 -2.18338 -0.02061 2.04608 0.12738 -3.03089 -2.60171 0.03699 2.50820 -0.09994 -2.02157 1.18851 -0.64136 2.56872 -1.88487 0.24105 2.44886 1.71375 -2.44350 -0.23570 -0.22946 -2.32428 1.86617 2.34792 0.25310 -1.83964 0.08258 -3.07082 -2.51720 0.61259 0.01346 -3.10579 3.13308 0.01382 0.06902 -3.08945 3.13998 -0.01850 0.01890 2.57358 -2.53730 0.01738 0.87842 -1.24533 3.01617 1.97658 -0.14718 -2.16885 -1.74658 2.41285 0.39117 1.24075 -2.97716 -0.85251 0.11897 2.18425 -1.97429 -2.44904 -0.38377 1.74088 -1.78061 2.35020 0.26395 0.27973 -1.87264 2.32430 2.28851 0.13614 -1.95011 -0.24801 2.99946 1.97100 -1.06472 -2.21994 1.02753 1.10605 -1.02176 3.13187 -0.94698 -3.07479 1.07884 -3.09295 1.06243 -1.06713 0.11593 -3.12121 -3.01386 0.03218 -0.04445 3.09708 3.08387 -0.05779 -0.06346 3.05054 -3.08951 0.02449 0.15568 -2.97725 -3.05609 0.09417 -3.11890 0.02263 0.02275 -3.11890 -0.06238 3.05700 3.10480 -0.05900 -3.13851 -0.00057 -0.00528 3.13266 3.13708 0.00811 0.00432 -3.12466 -3.13291 0.03357 0.00875 -3.10796 -0.02135 -2.10687 2.06039 3.12018 1.03466 -1.08127 0.00199 -3.13973 -3.13585 0.00562 -0.00014 -3.13877 3.12903 -0.00959 3.14119 0.00232 -0.00028 -3.13915 3.14107 -0.00324 -0.00348 3.13539</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000133 0.000017 0.006674 0.001171</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">-1.683218e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 23 23 23 24 24 25 25 27 27 28 28 29 29 29 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">33 14 23 20 30 19 21 22 30 12 13 19 14 15 17 26 49 50 30 53 54 13 14 34 15 35 16 36 37 18 20 38 18 21 22 24 39 40 25 26 41 42 43 27 28 26 29 31 44 32 45 46 47 48 33 51 33 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8216 1.4804 1.4794 1.4874 1.4089 1.2669 1.2863 1.2873 1.2587 1.4972 1.4823 1.4154 1.5003 1.4878 1.3778 1.3678 1.0259 1.0165 1.3753 1.0175 1.0162 1.5365 1.5362 1.0945 1.5372 1.094 1.571 1.1013 1.1033 1.5243 1.5393 1.1054 1.3906 1.5046 1.4287 1.4984 1.1045 1.1025 1.4544 1.5319 1.1034 1.105 1.1014 1.4196 1.4211 1.3995 1.5138 1.4085 1.0946 1.4108 1.0958 1.1018 1.1087 1.1086 1.4102 1.0936 1.4092 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 20 12 13 14 14 15 26 26 49 30 30 53 8 8 13 13 14 8 8 12 12 15 2 2 2 9 9 12 9 9 9 13 13 36 14 14 14 18 18 20 9 9 18 16 16 17 4 4 8 3 3 3 16 16 39 5 5 17 6 6 18 2 2 2 41 41 42 19 19 27 21 21 26 10 10 22 24 24 31 24 24 32 25 25 25 46 46 47 3 3 7 27 27 33 28 28 33 1 1 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 3 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">23 30 19 19 15 17 17 49 50 50 53 54 54 14 34 14 34 34 15 35 15 35 35 9 12 16 12 16 16 13 36 37 36 37 37 18 20 38 20 38 38 18 21 21 17 22 22 8 24 24 16 39 40 39 40 40 17 25 25 18 26 26 41 42 43 42 43 43 27 28 28 26 29 29 22 25 25 31 44 44 32 45 45 46 47 48 47 48 48 7 11 11 33 51 51 33 52 52 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.6836 116.9307 127.6716 124.3127 114.6733 109.5549 128.9613 116.2605 122.5195 121.2077 120.3793 118.6906 120.8028 113.9796 118.315 108.3525 121.3466 120.7932 114.9784 117.366 108.7932 121.889 119.9385 112.5532 112.7388 103.5112 103.1719 104.5987 120.2047 103.2452 109.8931 111.5059 112.3336 111.7035 108.1467 101.4309 118.1423 106.3176 112.4142 111.9271 106.541 111.5294 124.2686 124.1984 110.1228 129.0063 120.5976 120.8465 123.0822 115.9465 110.7272 108.8558 106.0423 112.3083 108.635 110.084 119.5044 124.2965 116.1991 125.5322 118.6757 115.7745 111.5035 110.7066 104.3226 110.0991 110.3989 109.6708 117.5927 122.8523 119.5531 119.3958 118.8906 121.7136 112.0871 124.189 123.7105 120.7599 118.4082 120.8316 120.1818 120.6909 119.1234 109.2764 112.0859 111.9907 107.8468 107.7217 107.7412 124.9433 109.1464 125.9027 118.4851 121.0078 120.5071 118.9414 120.6793 120.3791 119.0043 118.9177 122.0778</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">23 23 23 14 14 14 30 30 30 20 20 19 19 19 19 12 12 13 13 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 49 49 50 50 53 53 54 54 14 14 34 34 8 8 8 13 13 13 34 34 34 8 8 8 12 12 12 35 35 35 2 2 2 9 9 9 12 12 12 14 14 20 20 38 38 14 14 14 18 18 18 38 38 38 9 9 21 21 9 9 18 18 16 16 17 17 4 4 8 8 5 5 17 17 6 6 18 18 19 19 28 28 19 19 27 27 21 21 29 29 21 21 21 26 26 26 24 24 44 44 24 24 45 45 27 27 51 51 28 28 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">2 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">14 14 14 23 23 23 20 20 20 30 30 12 12 13 13 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 26 26 26 26 30 30 30 30 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">9 12 16 41 42 43 16 39 40 7 11 14 34 15 35 4 24 4 24 2 12 16 2 12 16 13 36 37 13 36 37 18 21 18 21 22 25 22 25 3 7 3 7 15 35 15 35 2 9 16 2 9 16 2 9 16 9 36 37 9 36 37 9 36 37 18 20 38 18 20 38 18 20 38 17 22 17 22 17 22 3 39 40 3 39 40 3 39 40 16 22 16 22 5 25 5 25 6 26 6 26 27 28 27 28 26 29 26 29 10 25 10 25 31 44 31 44 32 45 32 45 10 22 10 22 46 47 48 46 47 48 33 51 33 51 33 52 33 52 1 32 1 32 1 31 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">29.7878 -86.4178 142.1511 63.742 -59.1998 -177.0989 -125.0353 -1.1103 117.2995 7.2486 -173.7047 -149.0614 2.1141 143.6821 -5.7547 -115.815 68.1236 -36.7176 147.221 -107.9935 13.8123 140.3161 98.1755 -140.0188 -13.5149 -13.14 -133.1619 106.9318 134.5525 14.5306 -105.3757 4.7303 -175.9364 -144.2459 35.0875 0.7787 -177.9333 179.5164 0.8043 3.9505 -177.0142 179.8822 -1.0826 1.0967 147.4643 -145.3765 0.9911 50.3221 -71.3585 172.808 113.2395 -8.4411 -124.2746 -100.0673 138.2521 22.4185 71.0781 -170.5879 -48.8582 6.804 125.138 -113.1323 -140.3294 -21.9954 99.7343 -102.0033 134.6759 15.1368 16.0441 -107.2767 133.1842 131.137 7.8161 -111.723 -14.2283 171.8491 112.9237 -60.9989 -127.2073 58.8701 63.3955 -58.5269 179.4627 -54.2338 -176.1562 61.8334 -177.1819 60.8957 -61.1147 6.6567 -178.828 -172.6772 1.8381 -2.5433 177.4344 176.7069 -3.3154 -3.6627 174.7807 -177.0309 1.4126 8.9094 -170.5951 -175.1264 5.369 -178.7105 1.2808 1.313 -178.6957 -3.5481 175.1712 177.8957 -3.385 -179.8293 -0.0345 -0.3078 179.4871 179.7526 0.4698 0.2574 -179.0254 -179.5167 1.918 0.4922 -178.0731 -1.2262 -120.7179 118.0493 178.7649 59.2732 -61.9596 0.1113 -179.899 -179.6785 0.3112 -0.0143 -179.8494 179.2796 -0.5554 179.9816 0.1398 -0.008 -179.8499 179.9699 -0.1882 -0.1946</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.486978"
                                 y3="1.704066"
                                 z3="-3.200208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.436631"
                                 y3="-1.576625"
                                 z3="-1.389023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.448897"
                                 y3="2.276502"
                                 z3="-0.298938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.647029"
                                 y3="-0.251679"
                                 z3="2.58643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.258752"
                                 y3="-1.954349"
                                 z3="2.367405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.002297"
                                 y3="0.71098"
                                 z3="-2.257402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.654932"
                                 y3="3.121239"
                                 z3="0.076162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.909724"
                                 y3="-0.6465"
                                 z3="1.145784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.976044"
                                 y3="-1.43189"
                                 z3="0.586245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.168359"
                                 y3="-0.414022"
                                 z3="-1.127756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.133437"
                                 y3="3.629146"
                                 z3="1.474239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.867282"
                                 y3="0.117043"
                                 z3="0.413651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.672244"
                                 y3="-0.288579"
                                 z3="1.887919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.115886"
                                 y3="-0.687536"
                                 z3="-0.448497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.360451"
                                 y3="-1.418751"
                                 z3="1.948645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.155103"
                                 y3="0.079404"
                                 z3="-1.353367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.306411"
                                 y3="-1.080136"
                                 z3="0.378438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.478508"
                                 y3="-0.325629"
                                 z3="-0.755544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.22171"
                                 y3="-0.154356"
                                 z3="1.458308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.000625"
                                 y3="1.587167"
                                 z3="-1.512286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.470537"
                                 y3="-1.50167"
                                 z3="1.260277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.773276"
                                 y3="0.011231"
                                 z3="-1.289514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.34172"
                                 y3="-2.617174"
                                 z3="-0.95146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.014735"
                                 y3="0.308623"
                                 z3="0.277579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.79005"
                                 y3="-1.27443"
                                 z3="0.671984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.956785"
                                 y3="-0.598996"
                                 z3="-0.510882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.096139"
                                 y3="-0.468799"
                                 z3="-0.160206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.700842"
                                 y3="1.521232"
                                 z3="-0.352407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.946968"
                                 y3="-1.822049"
                                 z3="1.442793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.525047"
                                 y3="3.040679"
                                 z3="0.37872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.866582"
                                 y3="-0.040696"
                                 z3="-1.244156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.47007"
                                 y3="1.960163"
                                 z3="-1.432897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.538785"
                                 y3="1.16893"
                                 z3="-1.862292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.08704"
                                 y3="1.13744"
                                 z3="0.067778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.706672"
                                 y3="0.406261"
                                 z3="2.729886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.119078"
                                 y3="-1.273377"
                                 z3="2.749532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.120776"
                                 y3="-2.408212"
                                 z3="2.128646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.06082"
                                 y3="-0.370651"
                                 z3="-2.388063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.028852"
                                 y3="1.893215"
                                 z3="-1.772485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.728738"
                                 y3="1.968814"
                                 z3="-2.263584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.33537"
                                 y3="-2.185093"
                                 z3="-0.799117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.97788"
                                 y3="-3.108443"
                                 z3="-0.046099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.326596"
                                 y3="-3.301905"
                                 z3="-1.807883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.338761"
                                 y3="-1.404155"
                                 z3="0.348196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.85948"
                                 y3="2.133892"
                                 z3="-0.005941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.613264"
                                 y3="-2.271164"
                                 z3="2.395467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.673301"
                                 y3="-1.042201"
                                 z3="1.704048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.464436"
                                 y3="-2.615186"
                                 z3="0.886641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.228575"
                                 y3="0.181589"
                                 z3="-1.944435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.026434"
                                 y3="-0.690204"
                                 z3="-0.686649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.708899"
                                 y3="-0.635747"
                                 z3="-1.597429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.239015"
                                 y3="2.903182"
                                 z3="-1.929965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.137264"
                                 y3="3.593621"
                                 z3="1.581544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.644797"
                                 y3="4.364586"
                                 z3="1.966365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H21ClN4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.7115999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2422220 0.0674721 0.0636445</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="257">-0.12335 -0.06634 -0.05409 -0.03570 -0.02153 -0.01606 -0.00754 0.01272 0.01934 0.03174 0.05102 0.05327 0.06764 0.07318 0.08080 0.08310 0.08527 0.08941 0.09389 0.09864 0.10237 0.10436 0.10569 0.11248 0.11993 0.12222 0.12715 0.13234 0.14235 0.14397 0.14667 0.14930 0.15181 0.15331 0.15722 0.15789 0.16426 0.16993 0.17843 0.18330 0.18802 0.19285 0.19671 0.19737 0.20566 0.20949 0.21317 0.21666 0.21822 0.23237 0.23364 0.23773 0.23894 0.24460 0.25010 0.25205 0.25744 0.26403 0.26762 0.27419 0.27569 0.27921 0.28096 0.28408 0.28755 0.29722 0.29810 0.30169 0.30429 0.30899 0.31327 0.32313 0.32716 0.33621 0.33721 0.34188 0.34358 0.34928 0.35187 0.35632 0.35846 0.36052 0.36972 0.37527 0.37638 0.38087 0.38389 0.39083 0.39500 0.39636 0.39927 0.40539 0.40803 0.41035 0.41707 0.42125 0.42494 0.42751 0.43402 0.44009 0.44404 0.44891 0.45849 0.46039 0.46734 0.47114 0.48083 0.48351 0.48837 0.49280 0.50337 0.50484 0.50731 0.51318 0.52486 0.53053 0.53636 0.54891 0.54965 0.55485 0.56317 0.57874 0.58203 0.58659 0.59550 0.60025 0.61302 0.61619 0.62054 0.63071 0.63996 0.64380 0.65184 0.66562 0.66662 0.67095 0.69120 0.69453 0.70454 0.71049 0.72424 0.72754 0.73490 0.74821 0.76956 0.77246 0.77813 0.78298 0.80293 0.80341 0.81153 0.82323 0.83688 0.84020 0.85161 0.86631 0.87067 0.88027 0.88897 0.88968 0.89869 0.90780 0.91556 0.92431 0.93216 0.94045 0.94603 0.95144 0.95697 0.96141 0.96335 0.97123 0.98185 0.99674 1.00185 1.00572 1.02369 1.02856 1.03793 1.04986 1.06546 1.07772 1.08058 1.09430 1.09550 1.10476 1.11199 1.11374 1.12820 1.13941 1.14881 1.15787 1.17458 1.17779 1.19560 1.19985 1.20836 1.22591 1.24237 1.25965 1.26824 1.28018 1.30004 1.30953 1.31680 1.37065 1.38904 1.41857 1.43081 1.46086 1.48760 1.51601 1.56637 1.64902 1.68042 1.69984 1.73485 1.75347 1.78571 1.85312 5.86831 5.90206 5.90295 8.84833 22.27792 22.31511 22.36105 22.47349 22.49557 22.53067 22.54249 22.55091 22.56562 22.57034 22.60161 22.60657 22.61660 22.63284 22.64241 22.64739 22.67648 22.70538 22.71054 22.75841 22.78963 22.80409 31.43229 31.47014 31.51203 31.58507 41.51468 41.53802 41.54452 41.54766 41.57713 41.59579 217.76368</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="380">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                                 id="a26"
                                 x3="4.934828"
                                 y3="-0.708864"
                                 z3="-0.662953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.522183"
                                 y3="0.505932"
                                 z3="0.30515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.733424"
                                 y3="-0.098279"
                                 z3="-1.263349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.875178"
                                 y3="-2.17771"
                                 z3="1.190624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.775587"
                                 y3="3.269979"
                                 z3="1.043481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.406436"
                                 y3="0.727407"
                                 z3="-0.768646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.61054"
                                 y3="0.119569"
                                 z3="-2.346667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.932137"
                                 y3="0.530713"
                                 z3="-2.081999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.193934"
                                 y3="1.508979"
                                 z3="0.165331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.031727"
                                 y3="0.634819"
                                 z3="2.697663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.068892"
                                 y3="-0.776296"
                                 z3="2.713344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.049948"
                                 y3="-2.055664"
                                 z3="2.167121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.964915"
                                 y3="0.389645"
                                 z3="-2.331349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.296345"
                                 y3="2.574042"
                                 z3="-1.300437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.056107"
                                 y3="2.496166"
                                 z3="-1.711349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.558404"
                                 y3="-2.545006"
                                 z3="-0.228663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.125285"
                                 y3="-3.066727"
                                 z3="-0.640331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.144632"
                                 y3="-3.037498"
                                 z3="-1.920979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.851362"
                                 y3="0.642025"
                                 z3="1.340193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.708556"
                                 y3="-0.429547"
                                 z3="-1.4652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.489599"
                                 y3="-2.70364"
                                 z3="2.078762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.653824"
                                 y3="-1.464846"
                                 z3="1.529271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.365412"
                                 y3="-2.929333"
                                 z3="0.539726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.167647"
                                 y3="0.092624"
                                 z3="-2.07811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.004563"
                                 y3="-0.949042"
                                 z3="-0.90299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.438128"
                                 y3="1.044546"
                                 z3="-0.592648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.273625"
                                 y3="-0.030118"
                                 z3="-3.376172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.288687"
                                 y3="3.268222"
                                 z3="2.476175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.841945"
                                 y3="4.19818"
                                 z3="2.887443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H21ClN4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.7115999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2275240 0.0617183 0.0611691</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= 342 343 343 344 345 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 29890 NPrTT= 153383 LenC2= 23895 LenP2D= 72321.</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= 380 RedAO= T EigKep= 1.28D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 342 342 342 342 343 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.68035695174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.46521162412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.215145327616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.04088445120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.575672827079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.13931453161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098430080407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.27340027448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134085742868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.28354316057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010142886096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29633046137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012787300801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29787366663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001543205256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29838925174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515585114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29842673931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037487570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29871058068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283841366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29872417111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013590431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29871304680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011124310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873255982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019513024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873310980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873321304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873321818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873321859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873321871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.29873321870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1979.29873322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.972706687232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.198599717176e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.362618807116e+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=      456418 IEndB=      456418 NGot=   939524096 MDV=   939229099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229099 LenY=   939084258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.98524534e+00 7.69749257e-01 -4.38312727e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025343743 0.014217026 -0.035696485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040493 -0.005420571 -0.018944827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010169780 -0.000343692 0.006488830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030949663 -0.003842605 0.069340042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009826938 -0.037788661 0.082344089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014076087 0.051818206 -0.073500448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057732517 0.011436048 -0.011719477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006912087 0.007399895 -0.001060813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007680665 0.013322042 0.011055027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456319 0.003237953 0.003976565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003159128 0.004568718 -0.005084682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008394466 0.005032605 -0.003675605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002289933 -0.002644062 -0.000381364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012284788 0.001135852 0.001152201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000537482 -0.011317057 0.007175472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319516 -0.003478557 -0.009100840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063042 -0.009523353 -0.002687077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003292902 0.007247186 -0.008950424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035697437 -0.004878469 -0.056234808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009668876 0.006083340 -0.014982744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001350140 0.038461785 -0.084015926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007249149 -0.051910455 0.074594266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230946 -0.002395829 -0.008213061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006628051 -0.004316226 0.007051533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716204 -0.009426099 0.017254039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824790 0.004593438 -0.016283226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577143 -0.006257496 0.004209360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009455698 0.006955211 0.001602237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005162013 -0.004717776 0.008962050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046839973 0.001810774 0.025095172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400421 -0.006217849 0.000395404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002940088 0.006631822 -0.001171861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012332146 -0.006459422 0.016985353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370824 -0.005548798 0.007633625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005257831 0.003514819 -0.001380856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003156689 0.000529020 -0.008912082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001791 0.007397158 0.001516984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961303 0.006439249 0.013660988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968673 -0.000333144 -0.000034959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007791719 -0.007501022 -0.001236270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006578582 -0.004111653 0.002586360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436210 -0.004819356 0.005772626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004835009 -0.006866757 0.000701763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527203 -0.001545610 0.001200246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002570180 0.001057461 -0.000841924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001080 0.001434630 -0.001988455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006898889 0.004234615 0.000763494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005173562 -0.003691474 -0.003574967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005430549 0.004342168 -0.007813299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010211630 -0.005714597 0.006287680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002037233 -0.000828470 -0.001496722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220094 0.001731153 -0.001269157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733581 -0.004439735 -0.001084198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006986600 0.001706624 0.003531149</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084015926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018880018</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">-1979.34974369003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976383756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020147522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976181773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002019822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976395230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002134570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976404453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976405642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976406188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976406212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976406220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976406223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1979.34976406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.971075075786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.186272621952e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.301823875450e+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=      456418 IEndB=      456418 NGot=   939524096 MDV=   939229099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229099 LenY=   939084258</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>
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                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="380">-100.709268 -18.812633 -18.780835 -18.761424 -18.757867 -18.753408 -18.752515 -14.059810 -14.043704 -14.043008 -14.041330 -10.065203 -10.020330 -10.015661 -9.993623 -9.992586 -9.978758 -9.977578 -9.975024 -9.970708 -9.969456 -9.966480 -9.959909 -9.938989 -9.938455 -9.933565 -9.928829 -9.928560 -9.925899 -9.925439 -9.919855 -9.918815 -9.898994 -9.188289 -7.013999 -7.000459 -6.999890 -1.019717 -0.975224 -0.960226 -0.948954 -0.942480 -0.939937 -0.917960 -0.893797 -0.869054 -0.854178 -0.818522 -0.778634 -0.771587 -0.746621 -0.727946 -0.701249 -0.697578 -0.689851 -0.675904 -0.647673 -0.641240 -0.628039 -0.602532 -0.595324 -0.572681 -0.570805 -0.563712 -0.550675 -0.543930 -0.531437 -0.521472 -0.514216 -0.503788 -0.496217 -0.485573 -0.476813 -0.464948 -0.446243 -0.445726 -0.438223 -0.432459 -0.429900 -0.425907 -0.418109 -0.415689 -0.409329 -0.403127 -0.400715 -0.396038 -0.393143 -0.388804 -0.385604 -0.383921 -0.378579 -0.375482 -0.370609 -0.365937 -0.363109 -0.357339 -0.354977 -0.347952 -0.346653 -0.343793 -0.341315 -0.334572 -0.331269 -0.320572 -0.314168 -0.310368 -0.307899 -0.293921 -0.292311 -0.282562 -0.274138 -0.263647 -0.253900 -0.249818 -0.246494 -0.243033 -0.230668 -0.225330 -0.221061 -0.214897 -0.211876 -0.208490 -0.189585 -0.137428 -0.093859 -0.057171 -0.030151 -0.023040 -0.019107 -0.017731 -0.014043 0.004737 0.023751 0.041756 0.048816 0.052612 0.065648 0.069537 0.075237 0.084786 0.090598 0.093651 0.097326 0.099668 0.100032 0.103178 0.104814 0.106130 0.116026 0.121355 0.130706 0.134108 0.137062 0.138676 0.143088 0.145398 0.147190 0.150938 0.154622 0.162301 0.164339 0.171118 0.176365 0.179982 0.183620 0.185649 0.188564 0.195254 0.201584 0.205169 0.213392 0.215856 0.219942 0.226176 0.231206 0.237037 0.240002 0.242960 0.246423 0.249031 0.253499 0.258264 0.263999 0.265711 0.271937 0.276354 0.281174 0.283539 0.285176 0.291284 0.294892 0.299551 0.302241 0.305570 0.313434 0.320046 0.324304 0.328584 0.336764 0.338468 0.339808 0.341137 0.347022 0.351394 0.354819 0.358527 0.361711 0.369917 0.371355 0.375352 0.381421 0.386440 0.388958 0.392169 0.399485 0.403783 0.404238 0.407546 0.410008 0.412845 0.419421 0.423538 0.428055 0.437040 0.443368 0.444908 0.452483 0.457738 0.464873 0.471733 0.473072 0.480226 0.485411 0.490376 0.499130 0.501652 0.507069 0.512236 0.517959 0.521532 0.532119 0.543582 0.548685 0.553496 0.561191 0.563532 0.572777 0.584329 0.587293 0.591497 0.604000 0.609815 0.615991 0.618221 0.635479 0.649402 0.658715 0.673024 0.677483 0.686502 0.689913 0.698510 0.713355 0.719523 0.727138 0.741991 0.745468 0.761246 0.767674 0.782026 0.786482 0.793299 0.804382 0.817017 0.826711 0.830108 0.837669 0.841833 0.848245 0.854210 0.861452 0.877931 0.880763 0.889445 0.902085 0.904799 0.910696 0.916374 0.924829 0.933140 0.945063 0.949873 0.956487 0.963304 0.979024 0.988535 0.998837 1.005146 1.006371 1.016543 1.032959 1.054162 1.061406 1.065462 1.066874 1.073092 1.085304 1.088003 1.096984 1.107882 1.110285 1.119152 1.130295 1.133411 1.144915 1.153758 1.158495 1.172491 1.190733 1.196013 1.209093 1.233503 1.236834 1.252099 1.278482 1.299705 1.307319 1.311076 1.363256 1.370293 1.405052 1.426919 1.465092 1.483981 1.520083 1.551140 1.621728 1.675807 1.692182 1.707943 1.742921 1.776028 1.825725 5.868708 5.901002 5.903842 8.800592 22.270068 22.307247 22.348349 22.469690 22.471108 22.514348 22.538646 22.552331 22.554881 22.565178 22.587498 22.595657 22.606931 22.622950 22.630552 22.642133 22.654862 22.693594 22.697004 22.736380 22.770097 22.790821 31.429982 31.462738 31.518229 31.573122 41.506694 41.534469 41.545982 41.551264 41.571034 41.572021 217.702131</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="380">137.016882 29.116229 29.117090 29.117553 29.117572 29.117402 29.117213 22.044291 22.044421 22.045996 22.045743 15.960058 15.960100 15.956163 15.954336 15.954855 15.956566 15.954745 15.952047 15.956102 15.954169 15.957914 15.957457 15.958003 15.955270 15.953863 15.954538 15.954503 15.953701 15.954444 15.950801 15.953856 15.956053 21.398077 20.479096 20.497382 20.497684 2.418587 2.054504 2.347801 2.507689 2.571189 2.770165 2.232794 2.100721 2.014929 2.079926 1.886374 1.703048 2.172549 1.640341 1.765456 1.744847 1.715827 1.680629 1.809262 1.855133 1.574462 1.711605 1.745325 1.651110 1.565656 1.602466 1.643761 1.583813 1.474590 1.558841 1.456562 1.472671 1.422366 1.356262 1.475770 1.686357 1.488968 1.670934 1.411340 1.737786 1.448857 1.461399 1.523748 1.485008 1.432766 1.438412 1.603693 1.449342 1.337245 1.462430 1.545629 1.445673 1.725835 1.560738 1.425595 1.952669 1.762591 1.455286 1.515748 1.477914 1.428741 1.431256 1.633383 1.597401 1.571694 1.776591 1.587225 1.731046 1.897349 1.662204 1.853171 1.855732 2.045187 2.376179 2.292318 1.953412 1.617099 2.031690 2.023198 1.830881 2.221022 2.344380 1.876586 2.303620 2.248944 1.682055 2.031331 1.826355 1.395265 1.682220 2.368870 2.638092 2.120128 1.943267 1.912216 1.868109 1.451689 1.954771 1.901525 1.727308 1.628601 1.538585 1.731138 1.452271 1.692057 1.519046 1.677514 1.580060 1.481173 1.472966 1.643956 1.570899 1.559194 1.597398 1.824282 1.347888 1.505259 1.560930 1.675608 1.464667 1.424595 1.579612 1.591417 1.382352 1.572009 1.513277 1.396013 1.301507 1.353624 1.724486 1.683995 1.355666 1.572191 1.827296 1.546287 1.603832 1.967528 1.641913 1.461114 1.849081 1.920541 1.986292 1.818033 1.853903 1.643450 1.627235 1.768677 1.545117 1.756436 1.644924 1.788468 1.687754 2.031792 1.955262 1.503440 1.816473 1.837503 1.523276 1.912108 2.052656 2.089511 1.650374 1.760446 1.846513 2.057706 1.751242 2.081850 2.192301 1.820548 2.112514 1.980810 1.869012 2.266162 2.014825 1.881536 1.971232 2.034318 1.889130 2.079239 1.973992 1.958790 2.023666 2.136733 2.070649 2.004076 2.248512 2.173474 2.232637 2.098065 2.125410 2.151820 1.938741 2.593806 2.444731 2.658986 2.449858 2.626158 2.155338 2.354851 2.487886 2.368774 2.012451 1.848317 2.338243 2.094963 1.986165 2.083557 2.511734 2.336814 2.455762 1.991656 2.442029 2.151186 2.323602 2.649992 2.668252 2.186249 2.823390 2.392468 2.255135 2.584987 2.305671 2.724470 2.432470 2.366913 2.390081 2.629663 2.532052 2.554944 2.584536 2.536919 2.675819 2.654938 2.841211 2.693395 2.655641 2.486570 2.578857 2.626845 2.726836 2.634728 2.604447 2.691894 2.622952 2.934352 2.671666 2.881532 2.930777 2.810179 2.736797 2.830725 2.971343 2.836345 2.964004 2.951898 2.820199 2.861632 2.814842 2.860283 2.887561 2.869184 2.954406 2.814671 2.782026 2.826915 2.651626 2.910106 2.796652 2.984640 2.909846 2.947929 2.983731 2.912615 2.903962 2.875200 2.971145 2.851895 2.950507 2.977620 2.844553 2.886567 2.850590 2.972860 2.821633 3.040749 3.004768 2.995434 2.866923 2.879437 2.927777 2.861838 3.231340 3.389969 3.115640 3.424476 3.343888 3.206536 3.465023 3.540615 4.523408 5.104213 5.094528 5.106969 5.238798 5.089360 5.366177 16.518933 16.514643 16.580733 34.859809 57.409513 57.416984 57.394513 57.417689 57.407541 57.400242 57.407383 57.404752 57.406265 57.402266 57.405662 57.406677 57.392544 57.394486 57.390197 57.390093 57.392274 57.397143 57.396534 57.397401 57.383348 57.390807 80.074117 80.071597 80.073032 80.071353 105.845169 105.846305 105.844102 105.843613 105.840849 105.840206 561.919329</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.971075075786D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33471.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T21:00:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="380">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</array>
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                            delimiter="|"
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                        id="a32"
                        x3="-4.61053963"
                        y3="0.11956889"
                        z3="-2.34666716"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.93213745"
                        y3="0.530713"
                        z3="-2.08199922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19393406"
                        y3="1.50897919"
                        z3="0.16533101"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.03172702"
                        y3="0.63481869"
                        z3="2.6976634"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.06889167"
                        y3="-0.77629577"
                        z3="2.71334364"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.04994801"
                        y3="-2.05566449"
                        z3="2.16712138"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.96491492"
                        y3="0.38964504"
                        z3="-2.33134901"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.29634496"
                        y3="2.5740417"
                        z3="-1.30043659"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.05610725"
                        y3="2.49616609"
                        z3="-1.71134933"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.55840372"
                        y3="-2.54500607"
                        z3="-0.22866267"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.12528504"
                        y3="-3.06672722"
                        z3="-0.64033121"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.14463202"
                        y3="-3.03749757"
                        z3="-1.92097872"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.85136155"
                        y3="0.64202549"
                        z3="1.3401927"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.70855552"
                        y3="-0.42954746"
                        z3="-1.46519959"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.48959907"
                        y3="-2.70364047"
                        z3="2.07876172"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.65382367"
                        y3="-1.46484629"
                        z3="1.52927065"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.36541214"
                        y3="-2.92933306"
                        z3="0.5397259"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.16764654"
                        y3="0.09262374"
                        z3="-2.07811007"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.00456337"
                        y3="-0.9490417"
                        z3="-0.90298961"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.43812806"
                        y3="1.04454637"
                        z3="-0.59264794"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.27362531"
                        y3="-0.03011794"
                        z3="-3.37617176"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.28868724"
                        y3="3.26822228"
                        z3="2.4761752"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.84194526"
                        y3="4.19818047"
                        z3="2.88744263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.7115999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H21ClN4O6)]</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="-7.06384"
                        y3="0.8126"
                        z3="-3.48125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44486"
                        y3="-1.16971"
                        z3="-1.44168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64496"
                        y3="2.42277"
                        z3="0.32825"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.74183"
                        y3="-0.11978"
                        z3="2.45399"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.09607"
                        y3="-2.27897"
                        z3="2.08926"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.12972"
                        y3="0.8064"
                        z3="-2.38121"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.35313"
                        y3="3.65261"
                        z3="0.6385"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.95023"
                        y3="-0.42555"
                        z3="0.98979"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.95581"
                        y3="-0.98241"
                        z3="0.59526"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.15253"
                        y3="-0.52269"
                        z3="-1.25741"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.34905"
                        y3="3.58803"
                        z3="2.25238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91306"
                        y3="0.47672"
                        z3="0.39666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81223"
                        y3="-0.01816"
                        z3="1.84778"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.14757"
                        y3="-0.25583"
                        z3="-0.43901"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.32869"
                        y3="-1.04395"
                        z3="1.94302"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.20469"
                        y3="0.56066"
                        z3="-1.2659"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.29166"
                        y3="-0.92135"
                        z3="0.26322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.50312"
                        y3="-0.1255"
                        z3="-0.85741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.30522"
                        y3="-0.12261"
                        z3="1.26472"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.25974"
                        y3="2.08625"
                        z3="-1.06848"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.38694"
                        y3="-1.6154"
                        z3="1.02645"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.81863"
                        y3="0.05154"
                        z3="-1.38589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.77673"
                        y3="-2.54447"
                        z3="-1.00737"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.18337"
                        y3="0.09638"
                        z3="0.07055"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.73092"
                        y3="-1.4791"
                        z3="0.48754"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.93483"
                        y3="-0.70886"
                        z3="-0.66295"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.52218"
                        y3="0.50593"
                        z3="0.30515"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.73342"
                        y3="-0.09828"
                        z3="-1.26335"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.87518"
                        y3="-2.17771"
                        z3="1.19062"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.77559"
                        y3="3.26998"
                        z3="1.04348"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.40644"
                        y3="0.72741"
                        z3="-0.76865"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.61054"
                        y3="0.11957"
                        z3="-2.34667"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.93214"
                        y3="0.53071"
                        z3="-2.0820"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19393"
                        y3="1.50898"
                        z3="0.16533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.03173"
                        y3="0.63482"
                        z3="2.69766"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.06889"
                        y3="-0.7763"
                        z3="2.71334"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.04995"
                        y3="-2.05566"
                        z3="2.16712"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.96492"
                        y3="0.38965"
                        z3="-2.33135"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.29635"
                        y3="2.57404"
                        z3="-1.30044"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.05611"
                        y3="2.49617"
                        z3="-1.71135"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.5584"
                        y3="-2.54501"
                        z3="-0.22866"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.12529"
                        y3="-3.06673"
                        z3="-0.64033"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.14463"
                        y3="-3.0375"
                        z3="-1.92098"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.85136"
                        y3="0.64203"
                        z3="1.34019"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.70856"
                        y3="-0.42955"
                        z3="-1.4652"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.4896"
                        y3="-2.70364"
                        z3="2.07876"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.65382"
                        y3="-1.46485"
                        z3="1.52927"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.36541"
                        y3="-2.92933"
                        z3="0.53973"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.16765"
                        y3="0.09262"
                        z3="-2.07811"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.00456"
                        y3="-0.94904"
                        z3="-0.90299"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.43813"
                        y3="1.04455"
                        z3="-0.59265"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.27363"
                        y3="-0.03012"
                        z3="-3.37617"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.28869"
                        y3="3.26822"
                        z3="2.47618"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.84195"
                        y3="4.19818"
                        z3="2.88744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C22H21ClN4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.7115999999997</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/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/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-21093.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=000275963-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000435 0.000078 0.048315 0.017402</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.450743e-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">3610.4775474390</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">888</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H21ClN4O6</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="7.28732"
                                 y3="-1.824753"
                                 z3="1.288175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.265869"
                                 y3="-1.774696"
                                 z3="-0.323318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.673265"
                                 y3="1.691457"
                                 z3="1.828766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.036157"
                                 y3="2.135202"
                                 z3="-2.369477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.860027"
                                 y3="0.158312"
                                 z3="-2.663532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.882167"
                                 y3="-1.575659"
                                 z3="2.586788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.374745"
                                 y3="2.79375"
                                 z3="2.266621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.461233"
                                 y3="0.688911"
                                 z3="-1.43402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.395651"
                                 y3="-0.122602"
                                 z3="-1.133267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.179214"
                                 y3="-1.601676"
                                 z3="1.228826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.546614"
                                 y3="3.940805"
                                 z3="1.560353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.625585"
                                 y3="0.707792"
                                 z3="-0.191865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.257347"
                                 y3="1.553572"
                                 z3="-1.420638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.369726"
                                 y3="-0.458021"
                                 z3="-0.091212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.986976"
                                 y3="0.944167"
                                 z3="-2.086432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.199145"
                                 y3="-0.677717"
                                 z3="1.224732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.652873"
                                 y3="-0.423012"
                                 z3="-0.656185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.609206"
                                 y3="-0.84144"
                                 z3="0.669303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.784295"
                                 y3="1.165718"
                                 z3="-1.593802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.121461"
                                 y3="0.40062"
                                 z3="2.320452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.917051"
                                 y3="-0.298813"
                                 z3="-1.462588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.80483"
                                 y3="-1.226295"
                                 z3="1.350173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.381899"
                                 y3="-2.245047"
                                 z3="-1.721187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.849167"
                                 y3="0.399623"
                                 z3="-0.869734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.143416"
                                 y3="-0.718211"
                                 z3="-0.80271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.090569"
                                 y3="-1.175441"
                                 z3="0.518887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.173618"
                                 y3="0.908159"
                                 z3="-0.918855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.585518"
                                 y3="-0.801624"
                                 z3="-0.157605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.447242"
                                 y3="-0.647215"
                                 z3="-1.568678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.835857"
                                 y3="2.820619"
                                 z3="1.922923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.22677"
                                 y3="0.239413"
                                 z3="-0.26491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.632693"
                                 y3="-1.480518"
                                 z3="0.500344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.935895"
                                 y3="-0.948116"
                                 z3="0.437735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.04541"
                                 y3="1.165518"
                                 z3="0.709352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.415207"
                                 y3="2.635847"
                                 z3="-1.445677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.801462"
                                 y3="1.676595"
                                 z3="-2.200865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.755176"
                                 y3="0.52968"
                                 z3="-3.082238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.822324"
                                 y3="-1.613439"
                                 z3="1.676779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.088118"
                                 y3="0.565615"
                                 z3="2.673785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.765001"
                                 y3="0.094926"
                                 z3="3.161831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.033984"
                                 y3="-1.584246"
                                 z3="-2.317451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.614924"
                                 y3="-2.320361"
                                 z3="-2.192106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.827956"
                                 y3="-3.248398"
                                 z3="-1.634926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.356995"
                                 y3="1.830102"
                                 z3="-1.479736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.573094"
                                 y3="-1.219336"
                                 z3="-0.120858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.256462"
                                 y3="-0.239994"
                                 z3="-2.574579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.187962"
                                 y3="0.010457"
                                 z3="-1.070733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.911419"
                                 y3="-1.646398"
                                 z3="-1.691587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.006413"
                                 y3="-1.880698"
                                 z3="2.200773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.114877"
                                 y3="-1.626103"
                                 z3="0.832237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.248271"
                                 y3="0.628426"
                                 z3="-0.29873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.439446"
                                 y3="-2.406736"
                                 z3="1.048591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.537622"
                                 y3="3.872476"
                                 z3="1.340103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.07844"
                                 y3="4.842606"
                                 z3="1.578135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H21ClN4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.7115999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24-25H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,27,28,31,32,15,20,25,24,33,16,13,18,26,17,21,22,12,19,30,14,1,10,11,9,8,5,6,4,7,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,28.1,29.1,30.1,31.1/rA:54ClOOO1O1O1O1NNNNCCCCCC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8s12;s2s9s12;s9s13;s14;s9;s16s17;s4s8;s3s16;s5s17;s6s18;s2;s19;s21;s10s22s25;s24;s24;s25;s3s7s11;s27;s28;s1s31s32;s12;s13;s15;s15;s16;s20;s20;s23;s23;s23;s27;s28;s29;s29;s29;s10;s10;s31;s32;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2275240 0.0617183 0.0611691</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= 29890 NPrTT= 153383 LenC2= 23895 LenP2D= 72321.</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= 380 RedAO= T EigKep= 1.28D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 337 338 340 342 343 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.71516310784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.22134116755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493821940290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.10936219532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.888021027771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.21237866791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103016472589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.32551019707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113131529157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.33873168366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013221486589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34791690523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009185221574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34905344067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001136535440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34965564863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000602207956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34976758049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111931861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34977679048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009209990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34967221072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104579758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969772903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025518306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34968573303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011996000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969888957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013156543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969952602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969956524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969957163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969957258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969957292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.34969957298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1979.34969957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.971075412701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.186272652976e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.301823870043e+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=      457042 IEndB=      457042 NGot=   939524096 MDV=   939228475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939228475 LenY=   939083634</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523172 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= 680000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 8.99D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 4.61D+02 3.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 1.15D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 9.65D-04 3.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 2.28D-07 3.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 3.53D-11 5.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 1.35D-14 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 810 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 310.76 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">429.314 10.324 239.424 -4.543 -56.370 263.532</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">699.806 61.659 487.943 -108.827 -270.470 780.775</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">PT16657.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T22:10:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-100.70927 -18.81263 -18.78085 -18.76142 -18.75786 -18.75342 -18.75251 -14.05980 -14.04371 -14.04301 -14.04134 -10.06519 -10.02032 -10.01566 -9.99362 -9.99258 -9.97876 -9.97758 -9.97502 -9.97071 -9.96945 -9.96648 -9.95990 -9.93900 -9.93844 -9.93357 -9.92884 -9.92857 -9.92590 -9.92544 -9.91985 -9.91881 -9.89899 -9.18829 -7.01400 -7.00045 -6.99989 -1.01972 -0.97522 -0.96022 -0.94895 -0.94248 -0.93994 -0.91796 -0.89380 -0.86906 -0.85418 -0.81852 -0.77863 -0.77159 -0.74662 -0.72794 -0.70125 -0.69758 -0.68985 -0.67590 -0.64767 -0.64124 -0.62804 -0.60253 -0.59532 -0.57268 -0.57080 -0.56371 -0.55067 -0.54393 -0.53144 -0.52147 -0.51422 -0.50379 -0.49622 -0.48557 -0.47681 -0.46495 -0.44624 -0.44573 -0.43822 -0.43246 -0.42990 -0.42591 -0.41811 -0.41569 -0.40933 -0.40313 -0.40071 -0.39604 -0.39315 -0.38880 -0.38560 -0.38392 -0.37858 -0.37548 -0.37061 -0.36594 -0.36311 -0.35734 -0.35498 -0.34795 -0.34665 -0.34379 -0.34131 -0.33458 -0.33127 -0.32057 -0.31417 -0.31037 -0.30790 -0.29393 -0.29231 -0.28257 -0.27414 -0.26365 -0.25390 -0.24982 -0.24649 -0.24304 -0.23067 -0.22533 -0.22106 -0.21490 -0.21188 -0.20850 -0.18959</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="257">-0.13743 -0.09387 -0.05717 -0.03015 -0.02304 -0.01911 -0.01773 -0.01404 0.00471 0.02376 0.04176 0.04881 0.05259 0.06565 0.06954 0.07525 0.08478 0.09059 0.09364 0.09732 0.09966 0.10003 0.10317 0.10482 0.10613 0.11603 0.12136 0.13069 0.13412 0.13706 0.13869 0.14309 0.14540 0.14719 0.15093 0.15463 0.16230 0.16432 0.17112 0.17637 0.18000 0.18364 0.18566 0.18856 0.19525 0.20159 0.20516 0.21338 0.21586 0.21994 0.22619 0.23122 0.23705 0.24001 0.24296 0.24642 0.24903 0.25349 0.25827 0.26401 0.26571 0.27195 0.27637 0.28121 0.28355 0.28523 0.29128 0.29490 0.29958 0.30223 0.30559 0.31343 0.32004 0.32431 0.32858 0.33675 0.33846 0.33980 0.34116 0.34701 0.35138 0.35483 0.35853 0.36172 0.36991 0.37142 0.37534 0.38142 0.38645 0.38895 0.39218 0.39946 0.40378 0.40426 0.40754 0.40998 0.41286 0.41943 0.42355 0.42804 0.43704 0.44332 0.44492 0.45248 0.45773 0.46484 0.47175 0.47304 0.48023 0.48540 0.49040 0.49917 0.50167 0.50707 0.51223 0.51796 0.52156 0.53213 0.54356 0.54869 0.55350 0.56119 0.56352 0.57278 0.58434 0.58729 0.59148 0.60405 0.60980 0.61598 0.61820 0.63548 0.64941 0.65870 0.67303 0.67748 0.68651 0.68990 0.69853 0.71336 0.71954 0.72718 0.74199 0.74547 0.76125 0.76766 0.78204 0.78648 0.79329 0.80441 0.81701 0.82670 0.83014 0.83767 0.84184 0.84826 0.85424 0.86143 0.87793 0.88079 0.88944 0.90209 0.90482 0.91069 0.91641 0.92485 0.93313 0.94508 0.94988 0.95650 0.96332 0.97905 0.98857 0.99885 1.00515 1.00635 1.01656 1.03296 1.05416 1.06142 1.06546 1.06688 1.07313 1.08533 1.08800 1.09697 1.10788 1.11030 1.11916 1.13027 1.13341 1.14491 1.15378 1.15850 1.17247 1.19075 1.19604 1.20910 1.23351 1.23683 1.25211 1.27848 1.29972 1.30733 1.31109 1.36325 1.37031 1.40505 1.42692 1.46510 1.48400 1.52010 1.55111 1.62176 1.67583 1.69219 1.70796 1.74293 1.77605 1.82571 5.86864 5.90098 5.90382 8.80057 22.27007 22.30725 22.34836 22.46969 22.47111 22.51434 22.53864 22.55233 22.55488 22.56517 22.58750 22.59566 22.60693 22.62295 22.63055 22.64214 22.65487 22.69359 22.69701 22.73638 22.77009 22.79083 31.42998 31.46273 31.51822 31.57313 41.50670 41.53448 41.54598 41.55127 41.57102 41.57201 217.70213</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.047532 -0.283779 -0.298442 -0.232144 -0.230966 -0.253398 -0.297806 -0.183011 -0.225831 -0.646996 -0.618077 -0.275337 -0.160607 0.280137 -0.414907 -0.265430 0.149459 0.257083 0.047285 -0.358395 -0.118115 -0.233502 -0.528527 0.265177 0.286155 0.227355 -0.327584 -0.315040 -0.846618 0.318156 -0.215401 -0.240907 -0.099238 0.336362 0.303578 0.256042 0.260352 0.298022 0.248767 0.265901 0.250101 0.235892 0.230060 0.278038 0.290490 0.287988 0.219149 0.223459 0.359109 0.335015 0.259992 0.261075 0.342366 0.345022</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.047532 -0.283779 -0.298442 -0.232144 -0.230966 -0.253398 -0.297806 -0.183011 -0.225831 0.047128 0.069311 0.061025 0.142971 0.280137 0.101487 0.032592 0.149459 0.257083 0.047285 0.156272 -0.118115 -0.233502 0.187526 0.265177 0.286155 0.227355 -0.049546 -0.024549 -0.116021 0.318156 0.044592 0.020168 -0.099238</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">-2.24711590e+00 3.74209738e-01 3.81508097e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.29314170e+02 1.03241533e+01 2.39423913e+02 -4.54258634e+00 -5.63701048e+01 2.63531976e+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">-10.3270 -4.4237 -0.0021 -0.0012 -0.0007 2.9143 16.2184 27.2642 32.8359</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">16.1219 27.2321 32.8024 37.3587 41.8969 57.5451 68.9342 73.0529 85.0055 92.6594 93.8699 111.0701 115.7453 128.9992 132.9205 144.4711 145.7109 156.9270 167.8420 181.7847 204.6797 209.0054 232.3761 247.5349 259.2434 273.6319 282.5565 296.4224 299.2120 317.6703 325.0805 339.5395 357.4145 384.1205 396.5144 414.5288 432.9795 444.0695 447.2936 469.9226 480.6883 490.9201 494.6645 500.0739 517.0215 528.5166 540.6211 559.3628 584.1744 596.4459 607.0711 616.2734 622.0741 664.8923 676.6068 697.7125 699.6904 704.3059 707.2389 723.1022 727.4320 743.0636 751.1306 768.8898 797.4523 816.3042 837.4038 845.8115 847.7431 858.7296 877.2435 915.7129 929.5474 938.5047 954.6278 970.3162 984.8425 988.4687 998.4210 999.7749 1003.9451 1011.7905 1028.2743 1039.6700 1050.3322 1059.1078 1071.2319 1079.3584 1090.1637 1097.4500 1103.2962 1108.2929 1113.5916 1146.9177 1150.2293 1169.7326 1181.0362 1190.3980 1193.9611 1201.9205 1206.3565 1264.7037 1272.7426 1290.9101 1301.8171 1305.5331 1308.0475 1317.7449 1325.5662 1358.1322 1372.9571 1376.5203 1379.0582 1388.1034 1398.8279 1400.5447 1417.7782 1440.6098 1451.7067 1468.2777 1473.7501 1474.5270 1477.1535 1485.0200 1491.3932 1509.0137 1543.9505 1556.4422 1575.8862 1586.7264 1587.1139 1590.6488 1596.8092 1634.9376 1679.7771 2955.6846 2982.8667 3020.8500 3024.2933 3032.2892 3034.1865 3083.7482 3093.5462 3096.4204 3098.9923 3116.1194 3135.0243 3137.1456 3152.4821 3156.0098 3171.4440 3176.8263 3459.1637 3553.5783 3661.0226 3710.9858</array>
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</module>
