<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000043588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.9608"
                        y3="-2.6180"
                        z3="1.0517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7304"
                        y3="0.8934"
                        z3="1.6827"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3789"
                        y3="-2.2558"
                        z3="-1.1106"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.3636"
                        y3="1.1413"
                        z3="-1.7732"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.3030"
                        y3="-1.1321"
                        z3="-1.7698"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9434"
                        y3="-0.4324"
                        z3="0.7558"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.5955"
                        y3="0.3228"
                        z3="-0.2538"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.2760"
                        y3="2.9937"
                        z3="-0.5386"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.6432"
                        y3="-1.0019"
                        z3="0.1160"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-6.2861"
                        y3="-0.4134"
                        z3="1.1585"/>
                  <atom elementType="N"
                        id="a11"
                        x3="7.5800"
                        y3="1.0028"
                        z3="0.3053"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-6.9314"
                        y3="-1.4297"
                        z3="-0.7077"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8537"
                        y3="0.3037"
                        z3="0.1090"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4983"
                        y3="-0.3601"
                        z3="0.4198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2334"
                        y3="0.0944"
                        z3="0.3424"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9248"
                        y3="1.7802"
                        z3="0.5071"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3550"
                        y3="-0.6819"
                        z3="1.0459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6518"
                        y3="0.9106"
                        z3="0.4497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7364"
                        y3="1.6140"
                        z3="-0.3738"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.5853"
                        y3="-1.8231"
                        z3="0.0162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.5190"
                        y3="0.3528"
                        z3="-1.7108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.0963"
                        y3="1.6199"
                        z3="0.3505"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.3106"
                        y3="-0.0706"
                        z3="-1.1623"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.7323"
                        y3="-0.1835"
                        z3="0.6708"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.8644"
                        y3="0.3352"
                        z3="0.1257"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.2958"
                        y3="1.0346"
                        z3="0.7883"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.2522"
                        y3="-0.2760"
                        z3="-1.0094"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.7579"
                        y3="-0.2378"
                        z3="-0.0912"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.9337"
                        y3="-1.4831"
                        z3="0.6058"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9882"
                        y3="0.2585"
                        z3="-0.9728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6622"
                        y3="-0.3053"
                        z3="1.5039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8498"
                        y3="-0.3695"
                        z3="1.7692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.3627"
                        y3="1.1465"
                        z3="0.6152"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0330"
                        y3="2.3207"
                        z3="0.1722"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7668"
                        y3="2.3123"
                        z3="0.0565"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.9789"
                        y3="1.8998"
                        z3="1.5953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2477"
                        y3="-0.5896"
                        z3="2.1350"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2805"
                        y3="-1.7530"
                        z3="0.8125"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8515"
                        y3="1.1663"
                        z3="-1.3624"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.5946"
                        y3="1.3821"
                        z3="-2.0679"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.6036"
                        y3="-0.0699"
                        z3="-2.1244"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.3588"
                        y3="-0.2233"
                        z3="-2.1128"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.9901"
                        y3="1.8217"
                        z3="1.4235"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.7238"
                        y3="2.4280"
                        z3="-0.0517"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.2051"
                        y3="3.4505"
                        z3="0.3700"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.3447"
                        y3="3.0179"
                        z3="-0.9485"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.5390"
                        y3="-1.9832"
                        z3="-0.1082"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.8712"
                        y3="1.9435"
                        z3="1.1887"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.0319"
                        y3="-3.5588"
                        z3="0.7831"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.1577"
                        y3="-0.2352"
                        z3="2.1463"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.0958"
                        y3="0.0285"
                        z3="-2.0338"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.4004"
                        y3="1.0569"
                        z3="-2.7497"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.6577"
                        y3="-0.6427"
                        z3="-0.5320"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.3810"
                        y3="-2.2590"
                        z3="1.2108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C 17 H 25 N 7 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22579999999977</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/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/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-9758.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=000043588.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000043588</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">16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">20 49 18 20 23 52 23 13 15 32 14 18 21 19 45 46 24 28 47 25 29 50 26 28 27 29 14 16 30 20 31 17 23 33 34 35 36 24 37 38 19 22 39 40 41 42 25 43 44 26 27 48 51 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.3584 0.981 1.2356 1.2245 1.3582 0.9808 1.2231 1.4655 1.4535 1.0197 1.4574 1.3986 1.4593 1.4638 1.0194 1.0178 1.3444 1.3672 1.012 1.3435 1.3672 1.0119 1.3724 1.3145 1.3724 1.3146 1.5379 1.5309 1.0911 1.5201 1.0978 1.5348 1.5157 1.0946 1.0953 1.0932 1.0961 1.512 1.0983 1.0988 1.5327 1.5408 1.0913 1.0921 1.0898 1.0949 1.5136 1.097 1.0993 1.3473 1.3463 1.0801 1.0801 1.0807 1.0808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">20 23 13 13 15 14 14 18 19 19 45 24 24 28 25 25 29 26 27 6 6 6 14 14 16 7 7 7 13 13 20 6 6 6 17 17 23 13 13 13 34 34 35 15 15 15 24 24 37 2 2 7 8 8 8 18 18 22 1 1 3 7 7 7 40 40 41 19 19 19 25 25 43 4 4 5 9 9 17 10 10 22 11 11 24 12 12 25 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">49 52 15 32 32 18 21 21 45 46 46 28 47 47 29 50 50 28 29 14 16 30 16 30 30 13 20 31 20 31 31 17 23 33 23 33 33 34 35 36 35 36 36 24 37 38 37 38 38 7 19 19 18 22 39 22 39 39 3 14 14 40 41 42 41 42 42 25 43 44 43 44 44 5 15 15 17 26 26 22 27 27 24 48 48 25 51 51 11 53 53 12 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">111.872 111.8689 110.6323 109.8407 109.9863 122.2107 115.5713 122.218 110.1134 110.8268 106.5381 105.9467 127.7327 126.3207 105.8952 127.7687 126.3361 104.7536 104.7543 110.3465 109.5812 108.9738 113.8643 106.91 106.9818 111.4812 106.5688 108.7019 114.3343 108.0159 107.559 109.5668 106.7451 112.4791 111.2701 106.5957 110.2458 111.0159 113.4547 111.4511 105.1233 106.8526 108.5472 112.6593 109.9161 110.2522 107.8973 109.2932 106.6157 122.9641 119.8353 117.1966 105.6926 109.0818 108.5329 111.9468 111.9048 109.5313 122.771 112.1245 125.0811 110.0116 114.5174 108.3944 107.4341 108.8302 107.5081 112.0137 112.029 109.5495 110.5208 106.2552 106.1348 123.4525 110.5716 125.9632 121.2604 107.6377 131.1019 121.2023 107.7453 131.0524 109.8607 121.1844 128.9549 109.808 121.1431 129.0487 111.8014 122.0901 126.1084 111.7972 122.1029 126.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">49 49 52 52 15 15 15 32 32 32 13 13 13 32 32 32 18 18 18 21 21 21 14 14 21 21 14 14 14 18 18 18 45 45 45 46 46 46 28 28 47 47 24 24 47 47 29 29 50 50 25 25 50 50 28 28 26 26 29 29 27 27 6 6 6 16 16 16 30 30 30 6 6 6 14 14 14 30 30 30 7 7 13 13 31 31 6 6 6 23 23 23 33 33 33 6 6 17 17 33 33 15 15 37 37 38 38 2 2 2 7 7 7 8 8 8 18 18 18 39 39 39 19 19 43 43 44 44 9 9 17 17 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">20 20 23 23 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 28 28 27 27 29 29 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">3 14 5 15 14 16 30 14 16 30 17 23 33 17 23 33 13 20 31 13 20 31 2 19 2 19 40 41 42 40 41 42 18 22 39 18 22 39 17 26 17 26 11 53 11 53 22 27 22 27 12 54 12 54 24 48 9 53 25 51 10 54 7 20 31 7 20 31 7 20 31 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 24 37 38 24 37 38 24 37 38 4 5 4 5 4 5 9 26 9 26 9 26 8 22 39 8 22 39 25 43 44 25 43 44 25 43 44 10 27 10 27 10 27 11 48 11 48 12 51 12 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">0.6183 178.9415 -0.3689 -179.1399 173.4056 -60.4451 56.3054 -64.985 61.1643 177.9149 179.3326 -60.071 60.9655 57.8091 178.4054 -60.558 -119.6092 115.0046 -0.6548 60.3855 -65.0007 179.3399 -0.0057 179.269 179.9999 -0.7254 -125.9144 -4.812 115.1967 54.0803 175.1827 -64.8086 -62.6412 57.8878 177.1675 54.981 175.51 -65.2102 -179.9998 0.0001 0.031 -179.9691 -0.026 -179.9673 179.9438 0.0025 -179.9969 -0.0156 -0.0362 179.9451 -0.0107 179.9942 -179.9722 0.0327 -0.0392 179.9335 0.0398 179.9783 -0.0411 -179.9105 0.0315 -179.9736 -177.8183 -56.8674 62.8192 58.4768 179.4278 -60.8856 -59.4472 61.5038 -178.8096 -170.7596 71.1186 -51.7707 -46.6412 -164.763 72.3476 71.2414 -46.8803 -169.7697 -110.5061 67.771 125.8615 -55.8613 5.9191 -175.8037 -179.6541 -59.2924 57.9569 62.5394 -177.0989 -59.8496 -57.6927 62.669 179.9183 115.4127 -63.3205 -125.0871 56.1797 -7.0359 174.2309 -121.656 58.3441 116.8287 -63.1712 1.2709 -178.7289 90.7484 -27.8922 -151.2943 -88.5501 152.8094 29.4072 159.4432 -75.7032 41.8 -83.9443 40.9092 158.4124 40.7856 165.6391 -76.8577 123.8848 -56.0917 -1.7992 178.2243 -116.5213 63.5022 0.0243 -179.9455 -179.9758 0.0543 0.0357 179.8918 -179.9855 -0.1294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">295</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 19365 LenP2D= 58458.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 1.72D-03 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 26 out of a maximum of 295</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00059 0.00228 0.00263 0.00354 0.00419 0.00492 0.00559 0.00695 0.00779 0.00855 0.00922 0.00970 0.01037 0.01177 0.01321 0.01459 0.01648 0.01697 0.01747 0.02016 0.02191 0.02256 0.02379 0.02422 0.02493 0.02524 0.02545 0.02675 0.02766 0.03007 0.03477 0.03677 0.03844 0.03967 0.04174 0.04412 0.04453 0.04612 0.04734 0.04977 0.05143 0.05242 0.05295 0.05349 0.05411 0.05484 0.05588 0.05739 0.05915 0.06170 0.06746 0.06906 0.07293 0.07371 0.07586 0.09477 0.09662 0.13052 0.13315 0.13614 0.15017 0.15433 0.15692 0.15812 0.15913 0.15946 0.15993 0.15997 0.16000 0.16003 0.16010 0.16017 0.16057 0.16107 0.16179 0.16407 0.16878 0.17239 0.17546 0.17863 0.18580 0.19174 0.19690 0.20908 0.22687 0.22951 0.23427 0.23481 0.23660 0.23934 0.24396 0.24560 0.24816 0.25063 0.25367 0.25725 0.25869 0.26541 0.27060 0.27367 0.29007 0.29093 0.29529 0.29751 0.30268 0.30614 0.30813 0.31682 0.33547 0.33825 0.33845 0.33947 0.34031 0.34129 0.34166 0.34194 0.34278 0.34404 0.34569 0.34640 0.34671 0.34910 0.35897 0.35918 0.35985 0.35991 0.36596 0.36967 0.38172 0.38479 0.39356 0.40990 0.43951 0.44008 0.44347 0.44627 0.45016 0.45081 0.45634 0.45890 0.46587 0.48209 0.49632 0.50952 0.51266 0.51712 0.52265 0.52743 0.54850 0.55096 0.55473 0.60127 0.61452 0.86962 0.93243 0.93533</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.74566861D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00211733 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="285">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000037 0.000009 0.009563 0.002118</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">-1.485808e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">20 49 18 20 23 52 23 13 15 32 14 18 21 19 45 46 24 28 47 25 29 50 26 28 27 29 14 16 30 20 31 17 23 33 34 35 36 24 37 38 19 22 39 40 41 42 25 43 44 26 27 48 51 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.395 0.997 1.2818 1.2526 1.3899 0.9957 1.2544 1.4784 1.4804 1.026 1.4861 1.3896 1.4828 1.4763 1.0267 1.025 1.4043 1.3879 1.0243 1.406 1.3883 1.0238 1.4046 1.3498 1.4064 1.3495 1.5547 1.5461 1.1051 1.5352 1.1044 1.5511 1.5394 1.1104 1.1051 1.1053 1.1059 1.5037 1.1057 1.1082 1.5502 1.5594 1.1016 1.1048 1.1004 1.1041 1.5044 1.1072 1.1026 1.4011 1.4013 1.0885 1.0883 1.0872 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">20 23 13 13 15 14 14 18 19 19 45 24 24 28 25 25 29 26 27 6 6 6 14 14 16 7 7 7 13 13 20 6 6 6 17 17 23 13 13 13 34 34 35 15 15 15 24 24 37 2 2 7 8 8 8 18 18 22 1 1 3 7 7 7 40 40 41 19 19 19 25 25 43 4 4 5 9 9 17 10 10 22 11 11 24 12 12 25 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">49 52 15 32 32 18 21 21 45 46 46 28 47 47 29 50 50 28 29 14 16 30 16 30 30 13 20 31 20 31 31 17 23 33 23 33 33 34 35 36 35 36 36 24 37 38 37 38 38 7 19 19 18 22 39 22 39 39 3 14 14 40 41 42 41 42 42 25 43 44 43 44 44 5 15 15 17 26 26 22 27 27 24 48 48 25 51 51 11 53 53 12 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">109.4442 110.5367 119.6827 114.5164 113.7526 117.7159 118.7342 123.4783 112.5802 115.0324 112.2523 107.8768 123.3641 128.6725 108.0091 124.0026 127.8773 105.058 105.0437 105.8289 113.9161 106.2737 111.8347 108.8687 109.8342 114.2974 109.6309 105.3447 109.8111 109.2238 108.299 109.8269 105.1764 112.3405 111.6076 109.4286 108.4199 111.4669 110.2067 111.034 107.7606 107.8074 108.4411 115.5537 107.357 107.7476 107.8995 110.5419 107.4181 121.6382 118.9387 119.4115 111.0279 109.1153 108.043 108.7782 111.3509 108.4678 122.2382 111.3264 126.3605 111.4943 108.7633 111.4222 108.5156 109.2349 107.276 114.5647 107.3456 107.1307 110.1502 109.8873 107.4797 122.4574 110.464 126.9813 123.3197 104.7026 131.9316 122.6572 104.5392 132.8011 110.9933 120.9315 128.0724 111.0858 120.9357 127.9723 111.3675 123.3338 125.2987 111.3207 123.2598 125.4146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">49 49 52 52 15 15 15 32 32 32 13 13 13 32 32 32 18 18 18 21 21 21 14 14 21 21 14 14 14 18 18 18 45 45 45 46 46 46 28 28 47 47 24 24 47 47 29 29 50 50 25 25 50 50 28 28 26 26 29 29 27 27 6 6 6 16 16 16 30 30 30 6 6 6 14 14 14 30 30 30 7 7 13 13 31 31 6 6 6 23 23 23 33 33 33 6 6 17 17 33 33 15 15 37 37 38 38 2 2 2 7 7 7 8 8 8 18 18 18 39 39 39 19 19 43 43 44 44 9 9 17 17 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">20 20 23 23 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 28 28 27 27 29 29 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">3 14 5 15 14 16 30 14 16 30 17 23 33 17 23 33 13 20 31 13 20 31 2 19 2 19 40 41 42 40 41 42 18 22 39 18 22 39 17 26 17 26 11 53 11 53 22 27 22 27 12 54 12 54 24 48 9 53 25 51 10 54 7 20 31 7 20 31 7 20 31 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 24 37 38 24 37 38 24 37 38 4 5 4 5 4 5 9 26 9 26 9 26 8 22 39 8 22 39 25 43 44 25 43 44 25 43 44 10 27 10 27 10 27 11 48 11 48 12 51 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">0.4284 177.4687 10.326 -166.3173 152.4088 -84.318 36.7544 -67.2803 55.9929 177.0653 152.4383 -87.3366 30.4019 11.8448 132.0699 -110.1915 -118.4622 117.7693 1.4385 64.5068 -59.2617 -175.5925 1.6399 -179.6133 178.5185 -2.7346 -122.2915 -2.6724 115.3751 60.8597 -179.5211 -61.4736 -53.7086 66.1744 -176.0833 76.5955 -163.5215 -45.7792 -178.2268 -0.4323 4.8953 -177.3102 0.3755 -179.6352 177.0354 -2.9754 179.8464 0.3489 -3.7214 176.7812 -0.3596 -179.5972 -176.6123 4.1502 -0.1387 179.287 -0.147 179.864 0.025 -179.1435 0.2052 179.4229 178.6777 -57.6506 60.9729 54.0988 177.7705 -63.606 -67.4495 56.2222 174.8457 175.6717 56.067 -64.1102 -64.3855 176.0097 55.8326 56.6043 -63.0004 176.8224 -101.1631 75.728 132.4779 -50.6309 13.2856 -169.8233 179.0468 -60.5311 54.8941 62.8069 -176.771 -61.3458 -57.1989 63.2232 178.6484 76.6972 -99.757 -164.2618 19.284 -43.6641 139.8817 -74.9351 107.9329 164.938 -12.194 47.7472 -129.3848 68.8942 -51.1894 -170.6711 -109.8867 130.0297 10.548 -174.8539 -52.1992 62.9868 -53.592 69.0627 -175.7513 67.6717 -169.6735 -54.4875 76.6962 -103.9668 -44.4283 134.9086 -162.6564 16.6806 0.357 -179.0172 177.8796 -1.4946 -0.234 178.8613 -179.6573</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-0.9608"
                                 y3="-2.6180"
                                 z3="1.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.7304"
                                 y3="0.8934"
                                 z3="1.6827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3789"
                                 y3="-2.2558"
                                 z3="-1.1106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.3636"
                                 y3="1.1413"
                                 z3="-1.7732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.3030"
                                 y3="-1.1321"
                                 z3="-1.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.9434"
                                 y3="-0.4324"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.5955"
                                 y3="0.3228"
                                 z3="-0.2538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2760"
                                 y3="2.9937"
                                 z3="-0.5386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.6432"
                                 y3="-1.0019"
                                 z3="0.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.2861"
                                 y3="-0.4134"
                                 z3="1.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.5800"
                                 y3="1.0028"
                                 z3="0.3053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-6.9314"
                                 y3="-1.4297"
                                 z3="-0.7077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8537"
                                 y3="0.3037"
                                 z3="0.1090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.4983"
                                 y3="-0.3601"
                                 z3="0.4198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2334"
                                 y3="0.0944"
                                 z3="0.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9248"
                                 y3="1.7802"
                                 z3="0.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.3550"
                                 y3="-0.6819"
                                 z3="1.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6518"
                                 y3="0.9106"
                                 z3="0.4497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.7364"
                                 y3="1.6140"
                                 z3="-0.3738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.5853"
                                 y3="-1.8231"
                                 z3="0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.5190"
                                 y3="0.3528"
                                 z3="-1.7108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.0963"
                                 y3="1.6199"
                                 z3="0.3505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.3106"
                                 y3="-0.0706"
                                 z3="-1.1623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.7323"
                                 y3="-0.1835"
                                 z3="0.6708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.8644"
                                 y3="0.3352"
                                 z3="0.1257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.2958"
                                 y3="1.0346"
                                 z3="0.7883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.2522"
                                 y3="-0.2760"
                                 z3="-1.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.7579"
                                 y3="-0.2378"
                                 z3="-0.0912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.9337"
                                 y3="-1.4831"
                                 z3="0.6058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9882"
                                 y3="0.2585"
                                 z3="-0.9728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6622"
                                 y3="-0.3053"
                                 z3="1.5039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.8498"
                                 y3="-0.3695"
                                 z3="1.7692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.3627"
                                 y3="1.1465"
                                 z3="0.6152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0330"
                                 y3="2.3207"
                                 z3="0.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7668"
                                 y3="2.3123"
                                 z3="0.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.9789"
                                 y3="1.8998"
                                 z3="1.5953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2477"
                                 y3="-0.5896"
                                 z3="2.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2805"
                                 y3="-1.7530"
                                 z3="0.8125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8515"
                                 y3="1.1663"
                                 z3="-1.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.5946"
                                 y3="1.3821"
                                 z3="-2.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.6036"
                                 y3="-0.0699"
                                 z3="-2.1244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.3588"
                                 y3="-0.2233"
                                 z3="-2.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.9901"
                                 y3="1.8217"
                                 z3="1.4235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.7238"
                                 y3="2.4280"
                                 z3="-0.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.2051"
                                 y3="3.4505"
                                 z3="0.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.3447"
                                 y3="3.0179"
                                 z3="-0.9485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.5390"
                                 y3="-1.9832"
                                 z3="-0.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.8712"
                                 y3="1.9435"
                                 z3="1.1887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.0319"
                                 y3="-3.5588"
                                 z3="0.7831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.1577"
                                 y3="-0.2352"
                                 z3="2.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.0958"
                                 y3="0.0285"
                                 z3="-2.0338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.4004"
                                 y3="1.0569"
                                 z3="-2.7497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.6577"
                                 y3="-0.6427"
                                 z3="-0.5320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.3810"
                                 y3="-2.2590"
                                 z3="1.2108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 25 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22579999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4593436 0.0604072 0.0580811</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.05822 -14.04885 -14.04878 -14.00684 -13.99518 -13.98126 -13.97338 -10.04854 -10.04452 -10.00477 -9.96316 -9.95741 -9.95203 -9.94766 -9.94632 -9.93836 -9.93831 -9.93775 -9.92912 -9.92567 -9.90990 -9.90527 -9.89882 -9.89639 -1.05289 -1.04521 -0.97756 -0.96645 -0.96535 -0.95869 -0.95745 -0.88929 -0.87271 -0.84163 -0.81892 -0.80991 -0.75545 -0.72281 -0.71834 -0.68731 -0.67278 -0.66361 -0.65395 -0.63888 -0.60893 -0.59678 -0.57451 -0.56828 -0.56563 -0.55525 -0.54998 -0.54005 -0.51577 -0.49553 -0.49194 -0.48874 -0.48102 -0.47421 -0.46508 -0.45449 -0.44165 -0.43850 -0.42977 -0.42484 -0.42260 -0.41693 -0.41184 -0.40816 -0.40709 -0.40258 -0.39884 -0.39043 -0.38616 -0.38078 -0.37218 -0.37038 -0.36840 -0.36673 -0.36465 -0.36120 -0.35759 -0.34855 -0.34600 -0.34216 -0.33802 -0.33454 -0.33318 -0.32318 -0.31712 -0.29632 -0.28738 -0.25935 -0.25075 -0.24832 -0.24695 -0.23599 -0.21892 -0.21106 -0.20845 -0.20366 -0.20046 -0.19878 -0.19226</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.06367 -0.05732 -0.03200 -0.00814 0.00171 0.02357 0.02387 0.02951 0.03298 0.03719 0.04631 0.05270 0.05643 0.06769 0.08093 0.08687 0.08985 0.09502 0.10001 0.10232 0.10847 0.11374 0.11973 0.12321 0.12600 0.12794 0.13592 0.13929 0.14404 0.14665 0.15283 0.15743 0.15786 0.16097 0.16304 0.16827 0.17359 0.17450 0.17772 0.18385 0.18945 0.19491 0.19805 0.20194 0.20570 0.21145 0.21898 0.22304 0.22406 0.23145 0.23290 0.23700 0.24354 0.24742 0.25403 0.26115 0.26581 0.27310 0.27587 0.28030 0.28425 0.29179 0.29399 0.29860 0.30717 0.31221 0.31540 0.32343 0.32527 0.33062 0.33858 0.34633 0.34846 0.35201 0.36123 0.36594 0.37268 0.37995 0.38217 0.38921 0.39143 0.39850 0.40560 0.40900 0.41559 0.41920 0.42272 0.43307 0.43704 0.44713 0.44955 0.46324 0.47234 0.47781 0.48281 0.48772 0.48946 0.49638 0.50282 0.50473 0.50895 0.51151 0.51674 0.51952 0.52255 0.53009 0.53406 0.53946 0.54650 0.55122 0.55761 0.56129 0.56927 0.57485 0.58485 0.59522 0.59939 0.60278 0.62120 0.62932 0.63019 0.63246 0.64607 0.65400 0.66567 0.68134 0.68829 0.70087 0.71267 0.72580 0.73456 0.74291 0.75557 0.75778 0.76523 0.77625 0.77881 0.78652 0.79934 0.80725 0.81315 0.82086 0.82773 0.83533 0.84315 0.85607 0.86295 0.86844 0.87758 0.88157 0.88534 0.89450 0.91649 0.92613 0.92910 0.94893 0.95440 0.97165 0.97701 0.98473 0.99698 1.00510 1.01069 1.01586 1.04218 1.05096 1.05853 1.06978 1.08345 1.10198 1.11204 1.11995 1.12265 1.13207 1.14378 1.14995 1.16206 1.17190 1.18128 1.20186 1.21014 1.22319 1.23733 1.25868 1.28134 1.29985 1.31361 1.36252 1.37412 1.39675 1.40664 1.41248 1.41626 1.48194 1.49132 1.49770 1.57354 1.58957 1.68942 1.70815 1.72432 1.74489 1.78415 22.37461 22.41002 22.44078 22.46557 22.47048 22.50354 22.50629 22.55875 22.57296 22.61004 22.61898 22.64446 22.65498 22.66601 22.67266 22.69625 22.70636 31.46203 31.46593 31.48048 31.52109 31.52861 31.53817 31.54821 41.44947 41.46579 41.53883 41.55566 41.57043</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <atom elementType="O"
                                 id="a5"
                                 x3="3.664755"
                                 y3="-2.186978"
                                 z3="-0.768778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.760909"
                                 y3="0.089189"
                                 z3="0.615394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.762508"
                                 y3="0.885742"
                                 z3="-0.508141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.006035"
                                 y3="3.487374"
                                 z3="0.064625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.175477"
                                 y3="-1.352755"
                                 z3="0.348976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.649227"
                                 y3="-0.993692"
                                 z3="0.9165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.852031"
                                 y3="0.087726"
                                 z3="0.825684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.814649"
                                 y3="-2.280578"
                                 z3="-0.531525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.759313"
                                 y3="0.908202"
                                 z3="-0.099898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.604579"
                                 y3="0.193762"
                                 z3="0.115414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.168197"
                                 y3="0.085661"
                                 z3="0.155942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.713945"
                                 y3="2.384205"
                                 z3="0.358183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.110672"
                                 y3="-0.217857"
                                 z3="1.3499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.776459"
                                 y3="1.332674"
                                 z3="0.330433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.007133"
                                 y3="2.051643"
                                 z3="-0.279265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.524351"
                                 y3="-1.248408"
                                 z3="-0.404779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.810893"
                                 y3="1.004518"
                                 z3="-1.985369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.30343"
                                 y3="1.392649"
                                 z3="0.283855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.239186"
                                 y3="-1.016254"
                                 z3="-0.916661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.576834"
                                 y3="-0.274598"
                                 z3="1.020795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.373386"
                                 y3="-0.099833"
                                 z3="0.108157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.635257"
                                 y3="0.597422"
                                 z3="1.307811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.08636"
                                 y3="-0.922251"
                                 z3="-0.774425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.534933"
                                 y3="-1.091407"
                                 z3="0.250389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.939636"
                                 y3="-2.28449"
                                 z3="0.49588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.024814"
                                 y3="0.856125"
                                 z3="-1.171328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.831144"
                                 y3="0.160582"
                                 z3="1.195856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.659508"
                                 y3="0.088361"
                                 z3="1.636359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.462176"
                                 y3="1.049292"
                                 z3="-0.310999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.008527"
                                 y3="2.975875"
                                 z3="-0.253067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.713702"
                                 y3="2.845239"
                                 z3="0.260248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.394523"
                                 y3="2.462482"
                                 z3="1.414052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.961309"
                                 y3="0.581143"
                                 z3="2.099433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.778105"
                                 y3="-1.16999"
                                 z3="1.809237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.019681"
                                 y3="1.963806"
                                 z3="-1.377239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.875852"
                                 y3="2.060162"
                                 z3="-2.304692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.892362"
                                 y3="0.568131"
                                 z3="-2.405833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.663271"
                                 y3="0.44376"
                                 z3="-2.407312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.366574"
                                 y3="1.653621"
                                 z3="1.358022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.157603"
                                 y3="1.870524"
                                 z3="-0.223834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.929888"
                                 y3="3.650598"
                                 z3="1.075453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.347793"
                                 y3="4.061354"
                                 z3="-0.471907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.646812"
                                 y3="-2.144306"
                                 z3="-0.029298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.597034"
                                 y3="1.548489"
                                 z3="1.835851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.013548"
                                 y3="-3.072646"
                                 z3="0.141784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.985821"
                                 y3="-0.702617"
                                 z3="1.639851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.783276"
                                 y3="-0.621887"
                                 z3="-1.554504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.523649"
                                 y3="-1.334395"
                                 z3="-2.727989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.23916"
                                 y3="-1.764167"
                                 z3="-0.232893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.5151"
                                 y3="-3.17201"
                                 z3="0.958445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 25 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22579999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3963469 0.0670007 0.0623459</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= 308 308 308 308 308 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 19716 LenP2D= 59451.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 1.72D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 314 314 314 315 315 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">-1419.74173291700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.57359106380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168141853195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.14070983303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.567118769224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.10984585845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030863974576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.30121967356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191373815109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35560437834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054384704777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35723521701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001630838677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35745741422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222197204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35752066373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063249514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35748697750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033686229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749184733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004869830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749013915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001708178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749258729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002448131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749272442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749272905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749272935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749272945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.35749272940</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">-1420.35749273</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.416289652735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.994038988442e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.319901214327e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.30361213e-01 7.79547407e-02 9.29695937e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006625271 -0.000894796 0.027609765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808096 -0.001002016 0.051081414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006851620 -0.015056900 -0.038872780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000442511 0.030528540 -0.003588937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002796668 -0.033129240 -0.019090702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009123290 -0.012856866 -0.002587001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567449 0.007099659 0.000575234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001952810 0.017091552 -0.004634919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021436774 -0.026240354 -0.014674101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010527691 -0.017599218 0.030790460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023640820 0.028640973 -0.001200661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014895142 -0.024700111 -0.024180523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717453 0.005362832 0.001962744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103367 0.005068703 0.019060644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013676253 -0.010508289 0.010060011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017193851 0.011604946 -0.000497350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014745437 -0.002276011 -0.001661286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003431187 -0.019317416 -0.034765875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004975238 0.000404343 0.004544807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010531414 0.015628798 0.013018406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016093508 0.004473117 -0.009867567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011154960 -0.009196440 -0.010556228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005374747 0.006282877 0.021487964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076761210 -0.023599047 0.021131262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046888866 0.070828039 0.015220960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156474 0.044255333 0.012201579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002558505 -0.003498524 -0.046561590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036568577 -0.021556296 -0.019121101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018616393 -0.031612450 0.029950912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004039059 -0.005189734 -0.008404549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005427166 0.001594248 0.004311677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089936 -0.002816092 0.010876495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819430 0.010054748 -0.003379739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007337690 0.003620554 -0.001206930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005922687 -0.001057692 -0.003149646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017020 -0.000023623 0.007103354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673230 0.001362670 0.005660840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004593953 -0.003582085 -0.002276463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002935409 -0.001935792 -0.004799466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738418 0.007889845 -0.006533922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003800152 -0.004943763 0.003977136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059259 -0.003424340 -0.009170701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006185584 -0.000354171 0.004581806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115903 0.007317499 -0.005062902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003900432 0.006969611 0.009421345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008688184 0.004346912 -0.010605395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769795 -0.004898043 -0.001310824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002553626 0.003871685 0.002049274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000867949 -0.011195441 -0.005176052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003184368 0.002285733 0.004395387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692693 0.002529063 -0.004623696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854341 -0.001824556 -0.012946314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101903 -0.000331865 -0.001863444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822962 -0.004491109 0.001297188</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076761210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016426231</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">-1420.42466823353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467704767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008814133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467638866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000659005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467714323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000754572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467716315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467716532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467716551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42467716550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1420.42467717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.413973298996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.032589193792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.340529765861e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-18.831780 -18.830877 -18.788888 -18.788187 -18.753887 -14.065359 -14.047493 -14.043837 -14.019130 -13.998527 -13.981591 -13.978332 -10.059307 -10.057348 -10.015571 -9.975343 -9.972639 -9.961912 -9.960087 -9.952555 -9.947921 -9.944364 -9.942818 -9.936280 -9.935145 -9.916401 -9.911807 -9.908610 -9.906650 -1.038720 -1.037464 -0.967773 -0.958412 -0.957085 -0.929591 -0.925051 -0.883399 -0.862643 -0.828832 -0.794765 -0.789966 -0.757121 -0.719981 -0.712693 -0.686182 -0.669598 -0.665047 -0.651960 -0.633415 -0.604750 -0.592739 -0.563826 -0.555143 -0.550882 -0.548897 -0.533387 -0.528699 -0.516681 -0.494390 -0.489105 -0.487924 -0.481214 -0.477092 -0.469305 -0.452231 -0.445675 -0.440606 -0.435524 -0.430190 -0.427261 -0.410873 -0.407073 -0.403034 -0.399983 -0.393564 -0.389134 -0.385492 -0.384006 -0.378551 -0.374674 -0.371194 -0.369031 -0.366354 -0.363827 -0.362753 -0.359033 -0.355862 -0.352994 -0.349343 -0.342026 -0.338883 -0.329855 -0.325063 -0.322801 -0.299200 -0.293688 -0.262915 -0.258660 -0.244252 -0.240828 -0.235158 -0.231990 -0.209367 -0.207603 -0.205605 -0.202586 -0.200020 -0.193185 -0.079723 -0.076393 -0.052425 -0.016932 -0.012463 0.016147 0.017687 0.023820 0.027036 0.038464 0.048636 0.060197 0.067335 0.072415 0.073985 0.080443 0.088028 0.093561 0.095992 0.102565 0.104645 0.107040 0.109242 0.115143 0.119967 0.122176 0.123636 0.126217 0.131428 0.139083 0.141330 0.147005 0.151283 0.152026 0.152586 0.156217 0.157388 0.161933 0.165803 0.170065 0.171831 0.180402 0.182516 0.188534 0.194368 0.197225 0.205310 0.207640 0.213417 0.219241 0.220520 0.227542 0.231261 0.238458 0.247420 0.248397 0.250617 0.253598 0.256972 0.264240 0.273821 0.281138 0.284729 0.290601 0.298054 0.301561 0.306683 0.308738 0.312523 0.317679 0.320705 0.329409 0.338589 0.342292 0.346748 0.350957 0.362638 0.370239 0.375465 0.377422 0.386079 0.390625 0.396345 0.396804 0.400836 0.411461 0.415759 0.419387 0.425715 0.432421 0.438707 0.440582 0.444974 0.450288 0.456360 0.461532 0.464810 0.465522 0.474001 0.475878 0.480943 0.483757 0.488654 0.491585 0.499081 0.503966 0.509818 0.530602 0.537993 0.549780 0.551778 0.556089 0.567064 0.569719 0.575970 0.589982 0.591834 0.597728 0.604083 0.610454 0.616761 0.638879 0.645321 0.656287 0.661474 0.670440 0.677689 0.692148 0.697907 0.713392 0.723356 0.734156 0.739327 0.748394 0.763471 0.777556 0.786911 0.792460 0.802949 0.813572 0.815492 0.821586 0.835874 0.842300 0.845192 0.851754 0.864313 0.868675 0.882013 0.886663 0.894066 0.904734 0.914231 0.926889 0.931059 0.944646 0.949048 0.954068 0.972392 0.974240 0.983647 0.997029 1.007053 1.018008 1.024647 1.041344 1.057846 1.060957 1.083722 1.095873 1.104519 1.113162 1.121878 1.123795 1.131022 1.138821 1.145204 1.147223 1.161475 1.184861 1.197621 1.200575 1.222544 1.233259 1.247140 1.278776 1.298213 1.328842 1.371517 1.384647 1.393685 1.409488 1.432258 1.457055 1.476717 1.494267 1.502725 1.541263 1.614088 1.661866 1.751007 1.760090 1.768458 22.352334 22.377206 22.403806 22.447393 22.479767 22.480825 22.495530 22.533742 22.542831 22.582918 22.593467 22.629367 22.634140 22.650038 22.656740 22.671386 22.678929 31.454866 31.469440 31.479225 31.500636 31.512709 31.517114 31.527508 41.435963 41.452130 41.530913 41.549784 41.576120</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.115746 29.115528 29.116859 29.116727 29.117418 22.046193 22.044208 22.044264 22.048271 22.049054 22.048247 22.048309 15.957035 15.957363 15.956530 15.958092 15.955917 15.958966 15.958516 15.957098 15.955731 15.955784 15.956187 15.956375 15.956393 15.956443 15.954797 15.956153 15.954896 2.502918 2.516996 2.367783 2.837369 2.852456 1.810664 1.805193 2.044414 1.809107 1.789301 2.065804 2.081965 1.546194 1.632636 1.625073 1.580610 1.683593 1.625993 1.701527 1.662107 1.702136 1.593826 1.785701 1.656303 1.676757 1.645275 1.491664 1.501136 1.439440 1.395254 1.400003 1.275876 1.453416 1.259999 1.513528 1.455299 1.625854 1.880169 2.205931 1.758159 1.352971 1.280732 1.385837 1.514723 1.377162 1.673251 1.384871 1.391547 1.277439 1.355718 1.534753 1.768723 1.763102 1.425960 1.533279 1.594347 1.440877 1.645626 1.518030 1.692489 1.535656 1.432761 1.535499 1.361674 1.500786 2.339995 2.424007 2.379692 2.381740 1.631078 1.665219 2.161098 2.116011 1.782040 1.842780 1.837253 1.667062 1.487188 1.563142 2.316978 2.318918 2.145605 1.773127 1.778254 1.587119 1.728948 1.677397 1.611956 1.200137 1.486959 1.454928 1.295075 1.427986 1.359548 1.406912 1.334660 1.809055 1.181397 1.247118 1.698672 1.611374 1.275438 1.812555 1.451889 1.497238 1.443978 1.364443 1.444579 1.252269 1.234233 1.490623 1.210567 1.474731 1.305592 1.532663 1.721098 1.821680 1.538000 1.628300 1.685535 1.838272 1.565465 1.462680 1.605776 1.371317 1.773939 1.658536 1.619595 1.711785 1.552360 1.755401 1.637661 1.425119 1.695098 1.381037 1.890714 1.503415 1.504200 1.784673 1.790530 1.607576 1.929524 1.524682 1.620524 1.908633 1.904822 1.798921 1.725016 1.808720 1.749391 1.920807 2.000111 1.854424 1.765083 1.894986 1.926017 1.853952 1.758519 2.037836 1.790740 2.031976 2.537237 2.263131 2.074087 1.916260 1.849511 1.810687 2.258307 2.365517 1.849325 2.556082 2.601225 2.647635 2.815965 2.508572 2.664438 2.593387 2.376115 2.769910 2.482589 2.823783 2.491804 2.740353 1.976518 1.930556 2.343251 2.246810 1.965447 2.195396 2.030062 1.954030 2.297164 2.366905 2.241877 2.312944 2.553608 2.372324 2.246509 2.195593 2.533594 2.254810 2.325212 2.321676 2.432727 2.162035 2.328848 2.452754 2.321847 2.634784 2.486764 2.595694 2.507640 2.504200 2.617899 2.750843 2.708703 2.726482 2.467925 2.631663 2.718425 2.502626 2.606142 2.629005 2.770922 2.810706 2.830296 2.710011 2.846926 2.893861 2.837744 2.835608 2.836993 2.901074 2.817967 2.909271 2.879029 2.919283 2.856892 2.908911 2.971015 2.834371 2.882701 2.821778 2.911005 2.819659 2.777367 2.862726 2.743217 2.749678 2.802375 2.771782 2.785852 2.820565 2.828930 2.893153 2.805671 2.879822 2.963420 2.961094 3.002456 2.961574 2.856255 2.717361 2.842145 2.860367 2.878875 2.906678 3.050622 3.142792 3.653687 3.455261 3.378299 3.672082 3.853224 3.822874 3.541678 4.001877 4.891247 4.690441 5.217902 5.294377 5.192864 57.409987 57.408994 57.403748 57.404929 57.399272 57.398476 57.400962 57.405784 57.395794 57.398935 57.404132 57.400233 57.389736 57.381822 57.389350 57.388712 57.384527 80.072620 80.071988 80.071755 80.070766 80.071004 80.072559 80.072944 105.854007 105.852101 105.840790 105.839025 105.841345</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.413973298996D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24001.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T20:39:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
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                        z3="-0.25306652"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.71370214"
                        y3="2.84523925"
                        z3="0.26024828"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.39452273"
                        y3="2.46248159"
                        z3="1.41405228"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.96130904"
                        y3="0.58114325"
                        z3="2.09943308"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.77810479"
                        y3="-1.16999019"
                        z3="1.80923705"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.01968089"
                        y3="1.96380576"
                        z3="-1.37723904"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.87585231"
                        y3="2.0601624"
                        z3="-2.30469216"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.89236225"
                        y3="0.56813132"
                        z3="-2.40583272"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.66327063"
                        y3="0.44376049"
                        z3="-2.40731231"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.36657433"
                        y3="1.65362116"
                        z3="1.35802233"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.15760329"
                        y3="1.87052402"
                        z3="-0.22383441"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.92988754"
                        y3="3.65059813"
                        z3="1.07545325"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.34779302"
                        y3="4.06135423"
                        z3="-0.47190724"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.64681191"
                        y3="-2.14430555"
                        z3="-0.02929836"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.59703405"
                        y3="1.54848876"
                        z3="1.83585051"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.01354777"
                        y3="-3.07264639"
                        z3="0.14178435"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.98582145"
                        y3="-0.70261729"
                        z3="1.63985149"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.78327629"
                        y3="-0.62188682"
                        z3="-1.55450373"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.52364889"
                        y3="-1.33439548"
                        z3="-2.72798919"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.23916"
                        y3="-1.76416681"
                        z3="-0.23289294"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.51510025"
                        y3="-3.17201005"
                        z3="0.95844538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22579999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000043588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H25N7O5)]</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="O"
                        id="a1"
                        x3="-1.04149"
                        y3="-2.15211"
                        z3="0.5236"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.71043"
                        y3="1.18686"
                        z3="1.60218"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.11375"
                        y3="-1.60963"
                        z3="-1.53173"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6807"
                        y3="-0.57062"
                        z3="-2.10885"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.66476"
                        y3="-2.18698"
                        z3="-0.76878"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.76091"
                        y3="0.08919"
                        z3="0.61539"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.76251"
                        y3="0.88574"
                        z3="-0.50814"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.00603"
                        y3="3.48737"
                        z3="0.06463"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.17548"
                        y3="-1.35276"
                        z3="0.34898"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.64923"
                        y3="-0.99369"
                        z3="0.9165"/>
                  <atom elementType="N"
                        id="a11"
                        x3="7.85203"
                        y3="0.08773"
                        z3="0.82568"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.81465"
                        y3="-2.28058"
                        z3="-0.53153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.75931"
                        y3="0.9082"
                        z3="-0.0999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.60458"
                        y3="0.19376"
                        z3="0.11541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1682"
                        y3="0.08566"
                        z3="0.15594"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.71395"
                        y3="2.38421"
                        z3="0.35818"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.11067"
                        y3="-0.21786"
                        z3="1.3499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.77646"
                        y3="1.33267"
                        z3="0.33043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.00713"
                        y3="2.05164"
                        z3="-0.27927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.52435"
                        y3="-1.24841"
                        z3="-0.40478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.81089"
                        y3="1.00452"
                        z3="-1.98537"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.30343"
                        y3="1.39265"
                        z3="0.28386"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.23919"
                        y3="-1.01625"
                        z3="-0.91666"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.57683"
                        y3="-0.2746"
                        z3="1.0208"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.37339"
                        y3="-0.09983"
                        z3="0.10816"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.63526"
                        y3="0.59742"
                        z3="1.30781"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.08636"
                        y3="-0.92225"
                        z3="-0.77443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.53493"
                        y3="-1.09141"
                        z3="0.25039"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.93964"
                        y3="-2.28449"
                        z3="0.49588"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.02481"
                        y3="0.85613"
                        z3="-1.17133"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.83114"
                        y3="0.16058"
                        z3="1.19586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.65951"
                        y3="0.08836"
                        z3="1.63636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.46218"
                        y3="1.04929"
                        z3="-0.3110"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.00853"
                        y3="2.97588"
                        z3="-0.25307"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7137"
                        y3="2.84524"
                        z3="0.26025"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.39452"
                        y3="2.46248"
                        z3="1.41405"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.96131"
                        y3="0.58114"
                        z3="2.09943"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.77811"
                        y3="-1.16999"
                        z3="1.80924"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.01968"
                        y3="1.96381"
                        z3="-1.37724"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.87585"
                        y3="2.06016"
                        z3="-2.30469"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.89236"
                        y3="0.56813"
                        z3="-2.40583"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.66327"
                        y3="0.44376"
                        z3="-2.40731"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.36657"
                        y3="1.65362"
                        z3="1.35802"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.1576"
                        y3="1.87052"
                        z3="-0.22383"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.92989"
                        y3="3.6506"
                        z3="1.07545"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.34779"
                        y3="4.06135"
                        z3="-0.47191"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.64681"
                        y3="-2.14431"
                        z3="-0.0293"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.59703"
                        y3="1.54849"
                        z3="1.83585"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.01355"
                        y3="-3.07265"
                        z3="0.14178"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.98582"
                        y3="-0.70262"
                        z3="1.63985"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.78328"
                        y3="-0.62189"
                        z3="-1.5545"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.52365"
                        y3="-1.3344"
                        z3="-2.72799"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.23916"
                        y3="-1.76417"
                        z3="-0.23289"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.5151"
                        y3="-3.17201"
                        z3="0.95845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C 17 H 25 N 7 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22579999999977</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/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/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-11208.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=000043588-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">000043588</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">16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000395 0.000074 0.094748 0.023592</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">-2.893214e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2857.6614055613</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">C17H25N7O5</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="O"
                                 id="a1"
                                 x3="0.931321"
                                 y3="-2.031858"
                                 z3="-0.938049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.78894"
                                 y3="1.338862"
                                 z3="-1.471801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.115827"
                                 y3="-1.81991"
                                 z3="1.222832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.5780"
                                 y3="-0.734026"
                                 z3="2.109223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.71796"
                                 y3="-2.012811"
                                 z3="0.546539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.710488"
                                 y3="0.356884"
                                 z3="-0.490813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.89678"
                                 y3="0.71435"
                                 z3="0.591374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.29383"
                                 y3="3.233314"
                                 z3="0.394045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.202361"
                                 y3="-0.834022"
                                 z3="-0.282458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.594729"
                                 y3="-1.046042"
                                 z3="-1.284023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-7.790683"
                                 y3="0.77026"
                                 z3="-0.411223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.718061"
                                 y3="-2.646495"
                                 z3="-0.149239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.630146"
                                 y3="0.96712"
                                 z3="0.312985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.672588"
                                 y3="0.221542"
                                 z3="-0.091964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.097713"
                                 y3="0.355939"
                                 z3="0.026074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.498629"
                                 y3="2.496484"
                                 z3="0.127974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.100117"
                                 y3="0.3357"
                                 z3="-1.157435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.909334"
                                 y3="1.244226"
                                 z3="-0.199206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.207438"
                                 y3="1.761564"
                                 z3="0.471983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.510833"
                                 y3="-1.283887"
                                 z3="0.161827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.00489"
                                 y3="0.556533"
                                 z3="2.061768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.434465"
                                 y3="1.138445"
                                 z3="-0.261427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.207365"
                                 y3="-0.917729"
                                 z3="0.883676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.554284"
                                 y3="0.31013"
                                 z3="-0.775457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.406911"
                                 y3="-0.362337"
                                 z3="-0.362223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.559108"
                                 y3="1.283708"
                                 z3="-0.849822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.091586"
                                 y3="-1.375319"
                                 z3="0.322426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.536155"
                                 y3="-0.51178"
                                 z3="-0.074383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.809503"
                                 y3="-2.407568"
                                 z3="-1.118084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.861001"
                                 y3="0.735616"
                                 z3="1.368578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.858401"
                                 y3="0.373466"
                                 z3="-1.170008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.64514"
                                 y3="0.537351"
                                 z3="-1.498689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.307695"
                                 y3="1.233685"
                                 z3="0.6730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.267035"
                                 y3="2.921091"
                                 z3="0.802349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.459992"
                                 y3="2.992533"
                                 z3="0.354632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.211655"
                                 y3="2.747503"
                                 z3="-0.910127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.922029"
                                 y3="1.24801"
                                 z3="-1.756171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.850601"
                                 y3="-0.534546"
                                 z3="-1.796624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.252242"
                                 y3="1.47293"
                                 z3="1.534105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.15398"
                                 y3="1.529496"
                                 z3="2.563452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.073584"
                                 y3="0.107911"
                                 z3="2.439034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.830581"
                                 y3="-0.123743"
                                 z3="2.334701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.477957"
                                 y3="1.587884"
                                 z3="-1.272387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.336929"
                                 y3="1.46125"
                                 z3="0.283625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.19389"
                                 y3="3.583826"
                                 z3="-0.565834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.696111"
                                 y3="3.738509"
                                 z3="1.055945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.716928"
                                 y3="-1.712702"
                                 z3="-0.078969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.473543"
                                 y3="2.31138"
                                 z3="-1.198224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.853013"
                                 y3="-3.003355"
                                 z3="-0.728247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.928212"
                                 y3="-0.586641"
                                 z3="-1.910741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.834486"
                                 y3="-1.266983"
                                 z3="1.110333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.452719"
                                 y3="-1.606754"
                                 z3="2.571832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.267991"
                                 y3="-1.217067"
                                 z3="0.311737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.308566"
                                 y3="-3.167075"
                                 z3="-1.713148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 25 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22579999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3963469 0.0670007 0.0623459</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 19716 LenP2D= 59451.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 1.72D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 314 314 314 314 315 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">-1419.84777735754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.01165436742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163877009882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.15624061204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144586244614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.09672940954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.059511202499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.33720886536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.240479455825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.39917250004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061963634676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42357208449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024399584451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42439473259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000822648100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42460510542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210372832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42461193160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006826173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42464797560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036044003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465196255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003986948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42464899997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002962577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465316292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004162951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465329073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465329438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465329458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465329471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42465329472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1420.42465329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.413973390604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.032589107416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.340529657956e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370102 IEndB=      370102 NGot=   939524096 MDV=   939286575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939286575 LenY=   939170534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 3.43D+02 6.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.75D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 5.44D-01 7.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 3.26D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 4.72D-08 1.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 3.64D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.40D-15 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 778 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 242.71 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">298.087 10.364 242.505 4.099 -5.137 187.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.905 24.315 450.454 4.699 -20.360 396.581</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">PT11095.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T21:26:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.83177 -18.83088 -18.78889 -18.78821 -18.75387 -14.06536 -14.04749 -14.04384 -14.01911 -13.99852 -13.98159 -13.97833 -10.05932 -10.05735 -10.01556 -9.97535 -9.97265 -9.96192 -9.96008 -9.95255 -9.94792 -9.94437 -9.94282 -9.93629 -9.93516 -9.91640 -9.91181 -9.90860 -9.90665 -1.03872 -1.03747 -0.96777 -0.95841 -0.95709 -0.92959 -0.92505 -0.88340 -0.86264 -0.82883 -0.79477 -0.78997 -0.75713 -0.71998 -0.71269 -0.68618 -0.66960 -0.66505 -0.65196 -0.63342 -0.60475 -0.59274 -0.56383 -0.55514 -0.55088 -0.54890 -0.53339 -0.52870 -0.51668 -0.49439 -0.48911 -0.48792 -0.48122 -0.47709 -0.46931 -0.45223 -0.44568 -0.44061 -0.43553 -0.43019 -0.42726 -0.41087 -0.40707 -0.40304 -0.39998 -0.39356 -0.38913 -0.38549 -0.38401 -0.37854 -0.37467 -0.37119 -0.36903 -0.36635 -0.36383 -0.36275 -0.35904 -0.35586 -0.35299 -0.34935 -0.34203 -0.33888 -0.32985 -0.32506 -0.32280 -0.29920 -0.29369 -0.26292 -0.25866 -0.24425 -0.24083 -0.23515 -0.23199 -0.20936 -0.20760 -0.20560 -0.20259 -0.20002 -0.19319</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.07973 -0.07639 -0.05243 -0.01693 -0.01247 0.01616 0.01768 0.02382 0.02704 0.03846 0.04864 0.06021 0.06734 0.07241 0.07400 0.08046 0.08803 0.09357 0.09602 0.10256 0.10465 0.10703 0.10925 0.11514 0.11996 0.12218 0.12365 0.12621 0.13144 0.13908 0.14134 0.14701 0.15128 0.15203 0.15260 0.15621 0.15739 0.16195 0.16581 0.17007 0.17183 0.18041 0.18253 0.18855 0.19439 0.19725 0.20533 0.20769 0.21344 0.21925 0.22051 0.22755 0.23126 0.23845 0.24745 0.24838 0.25065 0.25358 0.25699 0.26423 0.27384 0.28110 0.28473 0.29061 0.29804 0.30157 0.30671 0.30874 0.31258 0.31767 0.32069 0.32939 0.33860 0.34225 0.34677 0.35095 0.36260 0.37025 0.37547 0.37741 0.38608 0.39063 0.39634 0.39679 0.40086 0.41147 0.41583 0.41938 0.42574 0.43242 0.43870 0.44058 0.44499 0.45030 0.45636 0.46152 0.46481 0.46551 0.47400 0.47588 0.48095 0.48376 0.48864 0.49160 0.49909 0.50399 0.50984 0.53060 0.53802 0.54976 0.55177 0.55612 0.56706 0.56972 0.57597 0.58998 0.59183 0.59771 0.60409 0.61046 0.61677 0.63889 0.64533 0.65627 0.66148 0.67042 0.67768 0.69214 0.69793 0.71337 0.72336 0.73416 0.73932 0.74841 0.76347 0.77755 0.78690 0.79246 0.80295 0.81358 0.81550 0.82161 0.83589 0.84230 0.84519 0.85176 0.86432 0.86866 0.88201 0.88666 0.89406 0.90473 0.91423 0.92689 0.93106 0.94465 0.94905 0.95407 0.97240 0.97424 0.98365 0.99705 1.00706 1.01800 1.02465 1.04136 1.05785 1.06098 1.08371 1.09587 1.10454 1.11317 1.12188 1.12380 1.13102 1.13882 1.14520 1.14722 1.16147 1.18486 1.19763 1.20057 1.22254 1.23324 1.24715 1.27878 1.29823 1.32884 1.37151 1.38466 1.39362 1.40949 1.43228 1.45707 1.47672 1.49426 1.50274 1.54126 1.61410 1.66185 1.75102 1.76014 1.76848 22.35233 22.37720 22.40380 22.44739 22.47976 22.48082 22.49553 22.53374 22.54283 22.58291 22.59347 22.62936 22.63413 22.65003 22.65674 22.67138 22.67893 31.45487 31.46944 31.47923 31.50065 31.51271 31.51712 31.52751 41.43597 41.45213 41.53091 41.54977 41.57614</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">O O O O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.403938 -0.322568 -0.254193 -0.414413 -0.268561 -0.378406 -0.162355 -0.547280 -0.419673 -0.421452 -0.077606 -0.082589 -0.061611 -0.199293 -0.117654 -0.707747 -0.614044 0.252437 -0.257618 0.219255 -0.667343 -0.521862 0.246144 0.412671 0.413828 -0.480641 -0.484666 -0.242416 -0.246025 0.258419 0.289944 0.287083 0.260157 0.221280 0.227000 0.223307 0.233556 0.244853 0.260731 0.229901 0.268526 0.262110 0.227560 0.250016 0.286119 0.272276 0.354866 0.259379 0.383735 0.348565 0.261423 0.390354 0.256452 0.252002</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N N N N N N 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="29">-0.020203 -0.322568 -0.254193 -0.024058 -0.268561 -0.091323 -0.162355 0.011114 -0.064806 -0.072887 -0.077606 -0.082589 0.196808 0.090652 0.142503 -0.036160 -0.135635 0.252437 0.003113 0.219255 0.093194 -0.044285 0.246144 0.412671 0.413828 -0.221262 -0.223242 0.014036 0.005978</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">2.62918773e-01 9.77320153e-01 5.23301041e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98087270e+02 1.03637923e+01 2.42505306e+02 4.09934347e+00 -5.13712371e+00 1.87536074e+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">-5.9976 -3.7784 -0.0009 -0.0008 -0.0002 4.0307 8.9404 14.9641 20.7032</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">3.1907 14.3840 20.5464 26.6098 35.5244 43.6896 49.5826 59.1145 71.4373 75.0922 83.1571 99.5751 104.2388 111.0691 129.4964 136.5349 146.4136 157.5486 169.2460 176.9105 199.5897 203.8681 219.2781 233.1662 238.4964 254.7050 284.9139 297.1497 304.3022 317.9317 323.0023 335.9991 344.5995 360.5708 381.5133 399.0199 417.1169 466.8478 474.9242 515.4617 545.2397 575.0108 585.8109 594.1638 612.9242 621.7109 641.9665 647.5446 652.2151 657.9366 660.6245 694.3463 709.1269 715.5601 741.8374 747.7039 758.2708 777.2637 780.7378 781.1192 784.2274 788.3253 824.5219 827.0119 846.1885 891.9453 897.5949 899.6079 928.5063 942.2226 952.3307 954.0124 983.2751 996.0964 1005.4973 1033.4115 1054.3990 1069.4856 1079.6286 1087.2833 1091.7839 1094.1923 1096.7842 1110.6131 1112.6024 1117.5205 1121.6238 1128.4686 1145.4893 1159.9053 1182.1321 1191.0943 1208.4633 1230.6535 1235.3905 1237.9181 1238.5821 1247.4041 1262.9900 1267.1236 1277.6341 1310.2336 1314.0337 1319.0040 1326.0201 1336.5901 1348.5248 1356.9888 1360.7523 1363.0867 1368.2752 1373.3338 1377.7391 1385.7093 1386.5387 1431.0955 1433.0783 1446.5436 1452.0112 1454.6689 1461.4844 1463.9095 1476.7203 1481.6339 1499.2271 1547.4974 1559.9117 1565.6228 1637.7852 1647.0138 1649.4497 2961.2319 2977.7523 2987.2898 2988.4159 3001.2715 3032.2570 3049.3866 3054.1907 3064.9685 3072.0921 3076.8581 3079.9055 3087.5195 3115.5423 3219.1868 3220.9499 3239.2323 3240.4940 3444.4111 3482.3696 3495.9433 3513.3124 3516.9172 3521.5135 3575.3294</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">7.2195 6.9977 6.3967 4.7648 6.2856 5.3874 6.8797 4.6170 4.5882 4.8387 3.6435 5.3811 5.7452 6.2891 4.5637 5.5496 4.5242 3.0523 4.7032 1.2035 1.1369 4.9560 4.0462 3.9124 2.9946 3.2130 1.8016 2.1627 5.8055 2.3064 2.7636 3.3252 4.9672 3.4974 2.6972 3.3735 3.2442 3.3070 3.3836 2.5153 3.7565 2.5602 1.8747 2.6842 2.5011 1.4394 3.6443 2.8731 2.8069 3.4229 3.0841 3.8295 4.8034 3.5571 3.2734 1.8326 2.1949 1.8853 1.4124 2.7419 2.1547 1.2640 1.4802 1.4444 2.7814 2.6707 5.7055 4.5706 1.7501 3.3699 2.3868 2.2229 3.1878 3.5262 2.8944 3.3516 2.1085 3.3790 2.0601 2.2182 2.1423 2.2618 2.2565 1.8461 1.3647 1.8463 2.5491 1.4690 2.4135 2.8576 1.6007 1.8623 2.1458 2.4450 1.7779 1.5943 1.5557 1.4554 1.5187 1.6049 1.4826 1.4701 1.5253 1.3344 1.6183 1.5026 2.2384 2.1493 1.6994 1.9565 2.8253 2.2994 1.5710 1.9476 1.2683 3.0545 2.9318 1.1361 1.1629 1.1734 1.1265 1.0616 1.0899 1.0659 1.0708 6.5384 4.7501 4.7684 1.0949 7.8697 7.8997 1.0832 1.0357 1.0360 1.0613 1.0642 1.0851 1.0851 1.1000 1.0860 1.1028 1.0990 1.0994 1.0975 1.0983 1.0980 1.0978 1.0993 1.0994 1.0447 1.0754 1.0638 1.0763 1.0709 1.0833 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0000 0.0009 0.0016 0.0020 0.0047 0.0061 0.0100 0.0095 0.0138 0.0161 0.0148 0.0314 0.0368 0.0457 0.0451 0.0610 0.0571 0.0446 0.0794 0.0222 0.0267 0.1214 0.1146 0.1253 0.1004 0.1228 0.0862 0.1125 0.3167 0.1374 0.1699 0.2212 0.3475 0.2679 0.2313 0.3165 0.3326 0.4247 0.4497 0.3938 0.6580 0.4987 0.3790 0.5583 0.5536 0.3278 0.8849 0.7098 0.7035 0.8730 0.7930 1.0878 1.4231 1.0731 1.0614 0.6036 0.7435 0.6711 0.5073 0.9857 0.7808 0.4628 0.5929 0.5820 1.1734 1.2518 2.7084 2.1794 0.8890 1.7627 1.2754 1.1920 1.8159 2.0614 1.7242 2.1089 1.3811 2.2771 1.4148 1.5450 1.5045 1.5955 1.5993 1.3416 0.9953 1.3585 1.8894 1.1022 1.8659 2.2651 1.3180 1.5567 1.8464 2.1817 1.5987 1.4395 1.4061 1.3342 1.4273 1.5183 1.4259 1.4870 1.5518 1.3678 1.6765 1.5815 2.3984 2.3318 1.8540 2.1418 3.1165 2.5551 1.7569 2.2035 1.4367 3.6858 3.5475 1.4006 1.4445 1.4630 1.4177 1.3404 1.4003 1.3786 1.4181 9.2254 6.8101 6.8865 1.7304 12.5777 12.6631 5.5965 5.4110 5.4472 5.5845 5.6477 5.8785 5.9446 6.0457 6.0107 6.1321 6.1300 6.1442 6.1644 6.2811 6.7039 6.7100 6.7958 6.8020 7.3026 7.6838 7.6603 7.8270 7.8045 7.9154 8.2695</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">1.8741 1.8777 1.6575 0.0483 0.9047 2.6901 2.9717 3.2141 2.2575 6.2804 2.6233 3.0736 1.4979 9.0573 2.3427 7.7148 2.6332 0.8429 3.4697 0.1005 0.4062 5.4147 10.3282 5.3275 6.1105 3.7522 57.4859 8.0882 6.0905 1.9508 1.3747 12.0211 6.0515 5.1075 10.1477 1.8228 59.8646 14.2040 27.5885 45.3499 15.5805 53.6851 162.6858 62.7342 50.5847 229.7840 13.6161 52.9909 103.6176 5.0723 52.2745 33.3112 66.3176 45.8878 1.9163 72.3353 71.1735 68.4709 17.0537 29.3085 83.2884 9.6197 42.2093 45.4661 6.6470 20.7739 9.5387 7.0453 6.1581 6.0115 23.2470 21.9766 13.3120 11.9523 39.5246 74.5505 124.3378 15.0358 199.1690 35.4899 52.1865 8.8283 43.8269 15.7793 1.0749 20.0207 20.8444 1.3401 20.1053 91.2705 7.5384 8.5730 8.3542 17.6793 9.2463 2.8111 15.4849 3.3736 73.9589 4.2190 35.3860 9.3692 5.7801 24.0594 41.9305 9.8138 16.0288 37.9195 4.4488 36.7559 22.2187 23.9381 20.8964 13.2419 12.3518 16.8545 16.2478 9.6923 25.4553 10.0185 9.4608 13.8274 6.6100 33.6540 32.4918 170.8946 29.2282 67.2955 37.9684 230.3736 162.7127 19.0635 17.3963 30.1432 30.5677 18.5548 2.7382 21.9961 11.0586 11.4770 19.1076 45.7515 21.8865 15.1309 3.7364 6.5649 6.2471 1.9093 1.6778 4.0817 3.5792 27.9821 150.2998 17.9770 95.0419 3.3776</array>
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                        x3="5.646812"
                        y3="-2.144306"
                        z3="-0.029298"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.597034"
                        y3="1.548489"
                        z3="1.835851"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.013548"
                        y3="-3.072646"
                        z3="0.141784"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.985821"
                        y3="-0.702617"
                        z3="1.639851"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.783276"
                        y3="-0.621887"
                        z3="-1.554504"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.523649"
                        y3="-1.334395"
                        z3="-2.727989"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.23916"
                        y3="-1.764167"
                        z3="-0.232893"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.5151"
                        y3="-3.17201"
                        z3="0.958445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22579999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H25N7O5/c1-9(23-13(16(26)27)4-11-6-20-8-22-11)14(17(28)29)24(2)15(25)12(18)3-10-5-19-7-21-10/h5-9,12-14,21-23,26,28H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,22,17,27,26,29,28,13,25,24,19,15,14,18,23,20,8,12,11,10,9,6,7,2,4,5,1,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.3,19.2,20.2,25.1,27.1,29.1/rA:54OO1O1OO1NNNNNN2N2CCCCCC3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6;s7s13;s6;s13;s15;s2s7;s8s18;s1s3s14;s7;s19;s4s5s15;s9s17;s10s22;s11s24;s12s25;s9s11;s10s12;s13;s14;s6;s15;s16;s16;s16;s17;s17;s19;s21;s21;s21;s22;s22;s8;s8;s9;s26;s1;s10;s27;s4;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
