<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167284</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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">#popt=(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="N"
                        id="a1"
                        x3="2.9945"
                        y3="-0.8597"
                        z3="-0.4138"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.2549"
                        y3="1.9460"
                        z3="-0.3127"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.2098"
                        y3="-1.5738"
                        z3="0.1612"/>
                  <atom elementType="N" id="a4" x3="6.3972" y3="2.3314" z3="0.1677"/>
                  <atom elementType="N" id="a5" x3="7.0391" y3="0.0079" z3="0.4830"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4076"
                        y3="-1.3497"
                        z3="-0.4406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2826"
                        y3="-0.5075"
                        z3="0.4918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0385"
                        y3="-1.4038"
                        z3="0.0568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7372"
                        y3="-0.4799"
                        z3="0.0117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9799"
                        y3="-2.1648"
                        z3="-0.8846"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6577"
                        y3="0.3280"
                        z3="0.9336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4436"
                        y3="-2.1923"
                        z3="-0.4506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.0786"
                        y3="0.4301"
                        z3="0.4389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3205"
                        y3="-0.5819"
                        z3="-0.1193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.4379"
                        y3="1.4845"
                        z3="-0.3870"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.0024"
                        y3="-0.5323"
                        z3="0.8178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.8125"
                        y3="0.7185"
                        z3="-0.0942"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.1426"
                        y3="0.9842"
                        z3="0.2022"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.7521"
                        y3="1.5790"
                        z3="-0.8449"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-8.3166"
                        y3="-0.4377"
                        z3="0.3598"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.6914"
                        y3="0.6178"
                        z3="-0.4715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.2426"
                        y3="2.8803"
                        z3="-0.1445"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.4884"
                        y3="-1.2244"
                        z3="0.4392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8077"
                        y3="-2.3683"
                        z3="-0.5091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4332"
                        y3="-0.9225"
                        z3="-1.4503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8935"
                        y3="0.5166"
                        z3="0.5411"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2419"
                        y3="-0.9198"
                        z3="1.5071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0650"
                        y3="-1.8763"
                        z3="1.0466"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3988"
                        y3="-0.3772"
                        z3="0.1899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7727"
                        y3="-0.0578"
                        z3="-1.0009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1154"
                        y3="-1.5072"
                        z3="-0.0671"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.9136"
                        y3="-1.7201"
                        z3="-1.8859"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.6248"
                        y3="-3.1986"
                        z3="-0.9775"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2505"
                        y3="1.3395"
                        z3="1.0637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.6538"
                        y3="-0.1165"
                        z3="1.9375"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0090"
                        y3="-2.8091"
                        z3="-1.1592"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.5246"
                        y3="-2.6590"
                        z3="0.5381"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.3983"
                        y3="-0.0748"
                        z3="-0.6508"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.7131"
                        y3="2.2367"
                        z3="-0.6851"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.7196"
                        y3="-1.3591"
                        z3="1.4631"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.0439"
                        y3="2.4005"
                        z3="-1.4926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.0480"
                        y3="-1.1864"
                        z3="0.6500"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2910"
                        y3="2.1346"
                        z3="-0.5542"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.7146"
                        y3="0.6910"
                        z3="-0.8282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0539"
                        y3="3.9377"
                        z3="-0.2636"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.1609"
                        y3="-2.0473"
                        z3="0.6563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2260999999998</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/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/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-6407.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=000167284.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">000167284</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">12 14 38 17 22 43 14 23 18 22 18 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 15 16 17 19 39 20 40 18 21 41 21 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4425 1.3864 1.0138 1.3658 1.3699 1.0114 1.3614 1.3543 1.3715 1.316 1.3549 1.3505 1.5311 1.5302 1.0965 1.0967 1.532 1.0966 1.0966 1.5335 1.0971 1.0961 1.5329 1.0976 1.0975 1.5269 1.0976 1.097 1.508 1.0981 1.0979 1.0965 1.0963 1.3867 1.3868 1.3906 1.3949 1.0863 1.3949 1.0863 1.3884 1.3949 1.0861 1.3949 1.0861 1.0861 1.0807 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 14 17 17 22 14 18 18 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 1 1 1 10 10 36 11 11 15 1 1 3 13 13 19 13 13 20 2 2 14 4 4 5 15 15 21 16 16 21 19 19 20 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 38 38 22 43 43 23 22 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 15 16 16 3 17 17 19 39 39 20 40 40 14 18 18 5 17 17 21 41 41 21 42 42 20 44 44 4 45 45 5 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">123.7661 118.9937 117.1938 107.3946 126.5024 126.103 118.1011 104.6438 112.3945 111.1966 109.9071 109.4552 109.4081 109.5794 107.2077 111.2029 109.7723 109.6217 109.5205 109.4 107.2371 113.4624 109.3484 108.4817 108.9833 109.727 106.6111 113.0269 109.0707 109.4394 109.4335 109.2419 106.4134 115.0192 108.777 108.7189 108.9346 108.5049 106.5586 113.8402 109.5139 109.5355 109.0198 109.3122 105.2645 110.8986 109.8307 110.0021 108.7082 109.5617 107.7734 119.4059 119.4094 121.1847 121.5023 121.9782 116.5195 119.4153 121.1363 119.4482 119.3944 121.1375 119.4679 133.8775 104.6715 121.451 126.1711 111.1285 122.7004 119.9925 120.01 119.9975 120.0097 119.9964 119.9939 120.0033 120.004 119.9928 112.1616 121.8622 125.9762 128.8335 115.5113 115.6551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">14 14 14 38 38 38 12 12 38 38 22 22 43 43 17 17 43 43 23 23 14 14 22 22 18 18 23 23 18 18 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 11 11 16 16 11 11 15 15 1 1 3 3 13 13 39 39 13 13 40 40 2 2 14 14 15 15 41 41 16 16 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">12 12 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 14 14 23 23 18 18 22 22 18 18 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">10 36 37 10 36 37 3 17 3 17 14 18 14 18 4 45 4 45 1 17 5 46 5 17 2 45 4 17 3 46 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 36 37 1 36 37 1 36 37 15 16 15 16 15 16 19 39 19 39 20 40 20 40 2 18 2 18 21 41 21 41 21 42 21 42 4 5 4 5 20 44 20 44 19 44 19 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-176.6669 -56.4894 61.9741 0.783 120.9604 -120.576 -0.0084 179.9993 -177.5008 2.507 -179.9946 0.0009 0.013 -179.9915 -0.0023 -179.9977 179.9901 -0.0052 179.9893 -0.0181 0.0213 -179.9911 179.9832 -0.002 0.0026 179.9977 -179.9932 -0.0096 -0.0067 -179.9943 -178.6868 59.96 -57.586 -57.3884 -178.7416 63.7124 60.1027 -61.2505 -178.7965 -176.5199 61.5931 -54.3086 61.8902 -59.9968 -175.8986 -55.3822 -177.2692 66.8291 178.7392 -59.2927 56.7512 -59.7605 62.2077 178.2516 57.5085 179.4767 -64.4794 177.6376 55.1653 -60.4948 -60.2722 177.2555 61.5954 56.1204 -66.352 177.988 176.8554 54.5379 -60.431 55.0911 -67.2264 177.8047 -61.0459 176.6366 61.6678 -62.528 176.6286 59.0896 59.8597 -60.9837 -178.5227 175.4887 54.6453 -62.8937 -89.9772 90.0071 32.6119 -147.4038 147.1869 -32.8288 179.9885 0.1218 0.0045 -179.8623 -179.9873 -0.1146 -0.0033 179.8695 -0.0087 179.9963 179.9987 0.0037 -0.006 -179.967 179.8631 -0.0979 0.0036 179.9632 -179.8713 0.0883 0.0006 -179.9852 179.9969 0.0111 0.0063 -179.9781 179.9673 -0.0171 -0.0051 179.9794 -179.9647 0.0197</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 12262 LenP2D= 37824.</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= 276 RedAO= T EigKep= 1.03D-03 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 10 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00137 0.00212 0.00328 0.00358 0.00364 0.00384 0.00413 0.00874 0.01140 0.01609 0.01802 0.02068 0.02105 0.02156 0.02157 0.02159 0.02160 0.02178 0.02181 0.02202 0.02212 0.02215 0.02220 0.02235 0.02246 0.02315 0.02363 0.02791 0.03394 0.03463 0.03471 0.03478 0.03497 0.04112 0.04375 0.04751 0.04789 0.04801 0.04803 0.04815 0.05010 0.05475 0.05522 0.08343 0.08381 0.08417 0.08445 0.08700 0.09031 0.09401 0.12235 0.12250 0.12277 0.12340 0.12501 0.12757 0.12844 0.15629 0.15933 0.15999 0.16000 0.16002 0.16003 0.16019 0.16038 0.16111 0.21314 0.21792 0.21903 0.21918 0.21953 0.21982 0.22000 0.22006 0.22135 0.22508 0.23274 0.23625 0.24023 0.24474 0.24978 0.24995 0.25640 0.28812 0.29202 0.29280 0.29330 0.29467 0.29786 0.29929 0.31959 0.33864 0.33904 0.33951 0.33965 0.33981 0.34013 0.34037 0.34055 0.34059 0.34068 0.34087 0.34111 0.34279 0.34429 0.35244 0.35260 0.35266 0.35286 0.35334 0.35485 0.35970 0.38377 0.40768 0.42457 0.42946 0.45383 0.45512 0.45655 0.45867 0.46504 0.46878 0.47756 0.47834 0.48686 0.50408 0.50619 0.51621 0.52948 0.54519 0.55679 0.61611</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.16368644D-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">0.00137643 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</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">0.000034 0.000007 0.006787 0.001376</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">-1.093101e-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">12 14 38 17 22 43 14 23 18 22 18 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 15 16 17 19 39 20 40 18 21 41 21 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4764 1.3784 1.0187 1.4042 1.4018 1.0185 1.3708 1.3749 1.4119 1.3401 1.3729 1.3573 1.5453 1.5456 1.1098 1.1102 1.5446 1.1107 1.1102 1.5479 1.1093 1.1112 1.5544 1.1089 1.1087 1.541 1.1102 1.1074 1.5218 1.1081 1.1081 1.1065 1.1074 1.4192 1.4193 1.4277 1.4134 1.0976 1.4132 1.0976 1.4319 1.4142 1.0962 1.4144 1.0961 1.0958 1.0883 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 14 17 17 22 14 18 18 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 1 1 1 10 10 36 11 11 15 1 1 3 13 13 19 13 13 20 2 2 14 4 4 5 15 15 21 16 16 21 19 19 20 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 38 38 22 43 43 23 22 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 15 16 16 3 17 17 19 39 39 20 40 40 14 18 18 5 17 17 21 41 41 21 42 42 20 44 44 4 45 45 5 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">122.4153 117.8988 119.6684 106.5518 127.9194 125.5287 118.5825 104.7311 113.0893 113.2368 109.2721 109.3181 109.0661 109.5126 106.1921 113.1036 109.3965 109.2992 109.2823 109.3267 106.199 112.8477 109.4804 108.6767 109.0204 110.6477 105.9315 112.8583 109.7879 109.6752 109.0396 109.0055 106.2553 114.5227 109.8821 108.7296 109.7429 107.444 106.1533 112.5627 108.6061 108.4968 110.0725 110.1266 106.7898 110.9809 108.9052 109.1753 110.7324 110.5888 106.3288 120.8805 120.8259 118.26 118.186 124.1592 117.6548 121.0079 119.3119 119.6793 120.9996 119.3246 119.6748 135.8494 105.2232 118.9273 126.4393 110.2585 123.3021 120.1293 119.9008 119.9692 120.1394 119.8953 119.9646 119.4637 120.2697 120.2659 113.2354 121.9721 124.7925 128.4438 115.1438 116.4124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">14 14 14 38 38 38 12 12 38 38 22 22 43 43 17 17 43 43 23 23 14 14 22 22 18 18 23 23 18 18 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 11 11 16 16 11 11 15 15 1 1 3 3 13 13 39 39 13 13 40 40 2 2 14 14 15 15 41 41 16 16 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">12 12 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 14 14 23 23 18 18 22 22 18 18 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">10 36 37 10 36 37 3 17 3 17 14 18 14 18 4 45 4 45 1 17 5 46 5 17 2 45 4 17 3 46 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 36 37 1 36 37 1 36 37 15 16 15 16 15 16 19 39 19 39 20 40 20 40 2 18 2 18 21 41 21 41 21 42 21 42 4 5 4 5 20 44 20 44 19 44 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">179.9844 -57.8685 57.8363 1.5122 123.6592 -120.636 0.3902 -179.6218 178.8363 -1.1757 179.9241 -0.0141 -0.196 179.8658 0.008 -180.003 -179.8756 0.1134 -179.992 0.0193 0.0669 -179.9854 179.9742 -0.0111 0.0019 -179.9867 180.0135 -0.003 -0.0736 179.9792 -178.8578 59.0811 -56.8101 -57.0733 -179.1345 64.9744 58.7507 -63.3104 -179.2016 -179.1659 59.2219 -56.0498 58.9343 -62.6779 -177.9496 -56.8827 -178.4949 66.2334 -179.9782 -58.1139 58.2822 -57.8532 64.0111 -179.5928 57.9895 179.8538 -63.7501 -174.1304 61.827 -53.9584 -52.2585 -176.301 67.9136 63.8562 -60.1863 -175.9717 -179.7948 58.0625 -57.6602 57.9201 -64.2226 -179.9453 -57.678 -179.8206 64.4567 -64.8386 174.0843 56.4829 59.2781 -61.799 -179.4003 174.2773 53.2002 -64.4011 -90.3556 87.502 30.9546 -151.1877 148.4356 -33.7068 177.7865 -2.5692 -0.1249 179.5195 -177.7865 2.5727 0.1261 -179.5147 -0.0047 179.9271 179.9833 -0.0848 0.0161 179.7045 -179.6269 0.0614 -0.0186 -179.7209 179.6209 -0.0814 0.0159 -179.97 -179.9349 0.0792 0.0939 179.7854 -179.5942 0.0973 -0.0927 -179.7842 179.6094</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="2.9945"
                                 y3="-0.8597"
                                 z3="-0.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.2549"
                                 y3="1.9460"
                                 z3="-0.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.2098"
                                 y3="-1.5738"
                                 z3="0.1612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="6.3972" y3="2.3314" z3="0.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="7.0391" y3="0.0079" z3="0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4076"
                                 y3="-1.3497"
                                 z3="-0.4406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2826"
                                 y3="-0.5075"
                                 z3="0.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0385"
                                 y3="-1.4038"
                                 z3="0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.7372"
                                 y3="-0.4799"
                                 z3="0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9799"
                                 y3="-2.1648"
                                 z3="-0.8846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6577"
                                 y3="0.3280"
                                 z3="0.9336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4436"
                                 y3="-2.1923"
                                 z3="-0.4506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.0786"
                                 y3="0.4301"
                                 z3="0.4389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3205"
                                 y3="-0.5819"
                                 z3="-0.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.4379"
                                 y3="1.4845"
                                 z3="-0.3870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.0024"
                                 y3="-0.5323"
                                 z3="0.8178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.8125"
                                 y3="0.7185"
                                 z3="-0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.1426"
                                 y3="0.9842"
                                 z3="0.2022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.7521"
                                 y3="1.5790"
                                 z3="-0.8449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.3166"
                                 y3="-0.4377"
                                 z3="0.3598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.6914"
                                 y3="0.6178"
                                 z3="-0.4715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.2426"
                                 y3="2.8803"
                                 z3="-0.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.4884"
                                 y3="-1.2244"
                                 z3="0.4392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8077"
                                 y3="-2.3683"
                                 z3="-0.5091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.4332"
                                 y3="-0.9225"
                                 z3="-1.4503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8935"
                                 y3="0.5166"
                                 z3="0.5411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2419"
                                 y3="-0.9198"
                                 z3="1.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.0650"
                                 y3="-1.8763"
                                 z3="1.0466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3988"
                                 y3="-0.3772"
                                 z3="0.1899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7727"
                                 y3="-0.0578"
                                 z3="-1.0009">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.1154"
                                 y3="-1.5072"
                                 z3="-0.0671">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.9136"
                                 y3="-1.7201"
                                 z3="-1.8859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.6248"
                                 y3="-3.1986"
                                 z3="-0.9775">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2505"
                                 y3="1.3395"
                                 z3="1.0637">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.6538"
                                 y3="-0.1165"
                                 z3="1.9375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0090"
                                 y3="-2.8091"
                                 z3="-1.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.5246"
                                 y3="-2.6590"
                                 z3="0.5381">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.3983"
                                 y3="-0.0748"
                                 z3="-0.6508">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.7131"
                                 y3="2.2367"
                                 z3="-0.6851">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.7196"
                                 y3="-1.3591"
                                 z3="1.4631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.0439"
                                 y3="2.4005"
                                 z3="-1.4926">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.0480"
                                 y3="-1.1864"
                                 z3="0.6500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.2910"
                                 y3="2.1346"
                                 z3="-0.5542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.7146"
                                 y3="0.6910"
                                 z3="-0.8282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.0539"
                                 y3="3.9377"
                                 z3="-0.2636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.1609"
                                 y3="-2.0473"
                                 z3="0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2260999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-56.9112 33.3576 23.5536 -1.1073 -7.9864 -6.7449</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-678.5683 39.1216 3.3196 -6.7852 -99.8780 -72.5775 13.3334 2.6906 -11.3939 13.9693</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28015.9398 -1702.7524 -417.2122 -702.5144 -91.1020 85.2248 -31.9163 -3.9366 -2.4909 -4336.9069 -4140.7439 -372.6093 -328.0718 -7.2831 -4.9229</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-0.734925"
                                 z3="-0.513686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.729408"
                                 y3="2.019663"
                                 z3="-0.348485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
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                                 y3="-1.687772"
                                 z3="0.248123">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="6.912515"
                                 y3="2.052055"
                                 z3="0.341385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="7.138893"
                                 y3="-0.393538"
                                 z3="0.727538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.438425"
                                 y3="-1.146273"
                                 z3="-0.517978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.363116"
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.846518"
                                 y3="-0.372768"
                                 z3="-0.018478">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 y3="-2.055195"
                                 z3="-0.543424">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-6.231632"
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                                 z3="0.493082">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.394156"
                                 y3="-0.572998"
                                 z3="-0.119667">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.76513"
                                 y3="1.359351"
                                 z3="-0.406177">
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                           </atom>
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                                 x3="-8.108619"
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                                 x3="-8.945858"
                                 y3="0.242294"
                                 z3="-0.37613">
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                                 x3="5.873744"
                                 y3="2.784547"
                                 z3="-0.083135">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.410414"
                                 y3="-1.535616"
                                 z3="0.642735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.791648"
                                 y3="-2.197848"
                                 z3="-0.550441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.521886"
                                 y3="-0.75948"
                                 z3="-1.555292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.020742"
                                 y3="0.73034"
                                 z3="0.431074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.268533"
                                 y3="-0.703679"
                                 z3="1.449119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.128754"
                                 y3="-1.536433"
                                 z3="0.949862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.378665"
                                 y3="-0.067484"
                                 z3="-0.010163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.950146"
                                 y3="0.005516"
                                 z3="-1.055661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.197259"
                                 y3="-1.424416"
                                 z3="-0.035194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.939694"
                                 y3="-1.489578"
                                 z3="-2.040972">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.559329"
                                 y3="-2.957751"
                                 z3="-1.123082">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.417086"
                                 y3="1.504376"
                                 z3="0.927059">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.660115"
                                 y3="0.069984"
                                 z3="1.951072">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.99782"
                                 y3="-2.728535"
                                 z3="-1.207128">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.463984"
                                 y3="-2.505188"
                                 z3="0.46759">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.530774"
                                 y3="0.080195"
                                 z3="-0.774617">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.123627"
                                 y3="2.174493"
                                 z3="-0.764941">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.691561"
                                 y3="-1.38577"
                                 z3="1.653019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.503291"
                                 y3="2.037791"
                                 z3="-1.529743">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.071435"
                                 y3="-1.526791"
                                 z3="0.890836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.838033"
                                 y3="2.383745"
                                 z3="-0.68063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.988838"
                                 y3="0.183713"
                                 z3="-0.70714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.888999"
                                 y3="3.864425"
                                 z3="-0.217465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.922007"
                                 y3="-2.461341"
                                 z3="0.923721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2260999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.519628 4.150787 5.115858 11.814803 11.729237 12.335633 6.318890 4.060892 4.863318 4.942281 6.311378 6.236198 3.782229 3.920956 7.468080 7.405627 2.542871 2.450681 8.800746 8.743563 0.000000 2.116641 5.125662 2.770593 6.369759 5.136284 4.248151 5.296505 2.839944 6.678766 2.191169 7.830233 1.107393 9.168049 2.793527 10.043639 9.740466 4.152285 5.117474 11.306823 11.037477 11.766266 6.317520 4.067562 4.386484 4.798615 5.530167 5.158057 2.573786 3.243333 7.054431 6.767054 3.106092 2.522451 7.977270 7.719133 1.771876 0.000000 1.018668 2.962620 3.283840 4.932884 4.869872 4.162286 5.051442 2.851273 6.437917 2.562249 7.505029 2.150569 8.859399 2.080339 9.390731 9.794599 2.700649 4.113624 10.707475 11.064147 11.484692 4.355125 4.435238 4.891121 4.211718 4.753175 5.347224 3.370017 2.288618 6.487441 6.933760 2.568926 3.638288 7.293611 7.690147 2.879959 2.869102 0.000000 9.658861 10.862126 11.914745 13.083576 13.591053 5.748008 4.666174 7.027094 3.497280 8.195062 2.760181 9.538606 2.178064 10.889850 1.097586 3.432334 11.310162 12.689133 2.176815 3.916938 3.442318 12.032204 13.147191 6.158687 5.514424 4.511064 5.296007 7.470193 6.919245 3.084315 4.146754 8.058795 8.433866 2.494835 3.734642 10.365134 9.857262 8.904203 0.000000 10.033158 12.084765 11.880920 14.092903 13.896852 5.689115 4.626561 6.957621 3.451717 8.127920 2.759401 9.399394 2.178326 11.255938 3.432403 1.097591 12.062684 13.355062 3.917138 2.176613 3.442367 13.352628 13.141723 5.433586 6.116456 5.271397 4.479956 6.858121 7.381880 4.097313 3.012159 8.478939 7.921697 3.748759 2.516909 10.191544 9.299589 9.648520 4.341031 0.000000 11.956890 13.285331 14.217886 15.528954 15.990141 7.815003 6.859279 9.227385 5.457129 10.278101 4.735455 11.709409 3.454765 13.234375 2.178046 3.915734 13.714971 15.111618 1.096185 3.437918 2.179563 14.468913 15.488947 7.996614 7.520997 6.897657 7.433807 9.666215 9.253672 5.008595 5.723851 10.093248 10.356250 4.797654 5.546020 12.453815 12.037820 11.231785 2.503280 5.013293 0.000000 12.261118 14.303026 14.189050 16.388921 16.250713 7.771255 6.831920 9.174054 5.427558 10.224088 4.734643 11.595666 3.454604 13.537097 3.915496 2.177794 14.342137 15.675177 3.437826 1.096141 2.179596 15.585077 15.483840 7.451370 7.972955 7.417432 6.875222 9.200384 9.604466 5.688973 4.962420 10.431663 9.942592 5.554480 4.809734 12.309044 11.584571 11.830782 5.013051 2.502920 4.346060 0.000000 3.213057 1.018541 4.363231 3.256835 4.537831 6.350472 6.854586 5.203690 8.190796 5.196357 8.966527 4.661030 10.330148 3.060438 10.656068 11.449197 2.183339 3.250300 11.998200 12.709531 12.965586 2.159111 4.871327 7.259563 6.274842 6.188286 7.166462 5.637824 4.292468 8.151832 8.915414 5.025289 6.283092 8.456060 9.192272 5.207549 5.206543 2.650303 9.964214 11.424864 12.375337 13.579992 0.000000 13.105710 14.836648 15.236552 17.036604 17.197404 8.655300 7.723868 10.136029 6.205806 11.159506 5.471359 12.613265 3.950165 14.414862 3.444560 3.444563 15.077179 16.464461 2.182480 2.182557 1.095813 16.086492 16.544296 8.537583 8.561440 8.067521 8.064740 10.395683 10.393940 6.051365 6.048139 11.136060 11.013884 5.954761 5.956032 13.318576 12.793864 12.520222 4.348150 4.348064 2.514186 2.514156 14.000829 0.000000 5.395762 2.182879 5.626972 2.155130 4.537127 8.881922 9.276333 7.687008 10.619495 7.648687 11.249876 6.867384 12.626103 4.683465 12.901085 13.781790 3.287008 3.238403 14.247016 15.051104 15.271476 1.088308 5.492928 9.790524 8.836939 8.532707 9.496863 7.982001 6.772493 10.602006 11.390244 7.515726 8.704459 10.634621 11.418587 7.266738 7.264434 5.090038 12.143260 13.759860 14.566972 15.940770 2.571652 16.306230 0.000000 4.447815 5.148339 2.089681 4.550818 2.088381 8.585145 9.541359 7.079099 11.009587 6.290520 12.051428 4.749536 13.468095 3.323331 14.272492 14.123895 3.785687 3.272256 15.590166 15.453691 16.148944 5.443524 1.094371 8.841400 8.963323 9.508011 9.371843 6.855977 7.029795 11.322855 11.208604 6.746984 6.702200 12.012575 11.899941 4.473383 4.481512 5.350391 13.947440 13.675451 16.254276 16.020757 5.963195 17.193973 6.510355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7460493 0.0524264 0.0500561</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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 17020 NPrTT= 86457 LenC2= 12027 LenP2D= 37100.</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= 276 RedAO= T EigKep= 1.14D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-971.750359772448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.819824235862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069464463414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.027260132314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207435896452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.193920539633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.833339592681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.063017151509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.869096611876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.150722735619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087705584110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151686706362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000963970743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151799968553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113262191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151848711394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048742841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818087879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030623515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818136858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818410797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818465643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818483054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818483757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818483913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.151818483933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-972.151818484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.688079938014e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.571039791551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.974312152808e+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">Keep J ints in memory in canonical form, NReq=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.30859150e+00 2.88048923e-01 -7.87672966e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018097897 0.011620249 0.002836925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034545345 0.011650897 -0.009070111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018319892 -0.012338780 -0.003231774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028094444 0.020323442 0.005256618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012999972 -0.007864683 0.003576040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005353186 0.002944735 0.006010528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006249512 -0.004932361 -0.005932726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002728688 -0.004074383 -0.002662810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898458 0.001767365 0.001891120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577297 0.001188840 -0.000581958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000355262 0.003544514 0.004941775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620215 -0.011060655 -0.001155468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031595306 -0.002155872 0.012328350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013163172 -0.017492884 -0.002073205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004736797 0.011234351 -0.010230268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010973418 -0.010982304 0.003046945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015048307 -0.001449651 -0.003610218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027294619 -0.014547583 0.007441922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988366 0.009652115 -0.008342158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008448229 -0.009712131 0.003198088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012972026 0.000949667 -0.004540797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659455 0.026171105 -0.003182664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014625056 -0.002592034 0.003872385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454870 -0.006826476 -0.001256285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789970 0.002243041 -0.007888607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142278 0.007470637 0.001201719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004350 -0.002186117 0.007776137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596817 -0.001933099 0.007350574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002329478 0.008816072 0.002757143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265603 0.002739026 -0.006695283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002779507 -0.006507759 -0.000869348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657198 0.002112389 -0.008372431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909612 -0.006107887 -0.001135686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004473141 0.005982024 -0.000878434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317314 -0.004736619 0.005501069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787668 -0.004678940 -0.001894599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002852196 -0.004155445 0.006065826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757553 0.001412082 -0.001105846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968816 0.004044966 -0.000180923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712018 -0.004031635 0.004622865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360514 0.005231199 -0.004035989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005019581 -0.004451437 0.001743736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005501935 0.003800388 -0.001415021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006463712 0.000580792 -0.002067881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332484 0.005411739 -0.000307634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702638 -0.006072899 0.001298359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034545345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008698904</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">-972.169265755630</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318118577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052362947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318296370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318363413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318403665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318404570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318404877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318404845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169318404895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-972.169318405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.672983361288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.512276752718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.945999646032e+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">Keep J ints in memory in canonical form, NReq=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="276">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-14.077902 -14.037272 -14.000798 -13.994722 -13.989937 -9.998123 -9.978985 -9.961782 -9.960180 -9.952295 -9.940011 -9.915522 -9.913449 -9.909191 -9.907412 -9.907277 -9.905976 -9.905016 -9.904774 -9.903359 -9.902641 -9.900903 -9.899715 -0.956849 -0.905492 -0.869179 -0.823421 -0.790072 -0.778456 -0.745607 -0.726371 -0.710901 -0.690586 -0.673892 -0.659273 -0.621889 -0.609291 -0.593396 -0.579691 -0.561951 -0.546085 -0.545725 -0.533445 -0.528227 -0.518673 -0.488775 -0.468179 -0.458995 -0.451040 -0.440688 -0.427542 -0.422022 -0.414046 -0.411203 -0.408800 -0.407359 -0.389319 -0.382088 -0.378842 -0.373101 -0.369063 -0.358404 -0.352667 -0.350660 -0.340913 -0.322309 -0.320476 -0.317699 -0.306352 -0.305068 -0.301765 -0.295357 -0.293507 -0.286664 -0.279650 -0.255714 -0.244915 -0.239325 -0.226242 -0.224508 -0.217565 -0.195642 -0.195212 -0.063876 -0.039206 -0.038605 -0.036808 -0.002091 0.003172 0.055801 0.070345 0.073955 0.081275 0.088968 0.091285 0.095712 0.097605 0.104032 0.109073 0.112741 0.126210 0.128116 0.131754 0.135865 0.138491 0.140310 0.141483 0.145623 0.151600 0.152586 0.156294 0.163949 0.165037 0.172226 0.177530 0.182343 0.185698 0.191073 0.193609 0.198911 0.205330 0.212544 0.217789 0.222515 0.227582 0.231200 0.233797 0.238048 0.240601 0.246656 0.257404 0.260969 0.262594 0.274377 0.279749 0.282094 0.286895 0.289290 0.292412 0.295482 0.301117 0.303778 0.305388 0.313005 0.318627 0.322267 0.331003 0.332340 0.334931 0.346180 0.347002 0.355326 0.358122 0.361858 0.368882 0.371288 0.374377 0.383635 0.388574 0.391362 0.394309 0.401176 0.404923 0.405821 0.407455 0.421117 0.429227 0.430871 0.438353 0.453227 0.459704 0.464419 0.473531 0.480407 0.483200 0.491552 0.504331 0.510603 0.521161 0.523459 0.531671 0.540340 0.550134 0.567266 0.569120 0.574086 0.585286 0.597997 0.605527 0.611085 0.627625 0.638422 0.650725 0.651777 0.655677 0.664120 0.685546 0.709059 0.720973 0.725089 0.745073 0.754584 0.763128 0.775271 0.806122 0.821303 0.831117 0.837568 0.842936 0.869614 0.882867 0.913204 0.916430 0.920194 0.922750 0.932435 0.943155 0.964788 0.970085 0.982822 0.984566 1.001325 1.022418 1.032791 1.035972 1.063335 1.069250 1.086762 1.092748 1.106640 1.110135 1.134862 1.142007 1.146999 1.152807 1.159719 1.164509 1.186724 1.205304 1.213074 1.225332 1.267655 1.293529 1.323207 1.328555 1.366041 1.386127 1.404959 1.429401 1.479796 1.489682 1.526935 1.558884 22.330533 22.340332 22.446592 22.487700 22.498283 22.533479 22.552543 22.558326 22.579663 22.596442 22.629256 22.650664 22.665916 22.673794 22.675450 22.680559 22.688736 22.776548 31.447285 31.488225 31.503992 31.548617 31.571437</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">22.045069 22.045642 22.046822 22.045855 22.046051 15.956398 15.955435 15.953834 15.952782 15.956277 15.958848 15.955672 15.957519 15.958237 15.956032 15.955886 15.956338 15.954987 15.955079 15.958090 15.956920 15.958103 15.957972 1.787129 1.848586 1.901576 2.075217 2.112408 1.470423 1.378312 1.489426 1.660749 1.558051 1.602406 1.549545 1.569173 1.635275 1.716894 1.550248 1.621166 1.429691 1.445471 1.397487 1.272004 1.343596 1.690828 1.643932 1.010674 1.392750 1.025696 1.064123 1.185535 1.349270 1.358006 1.257505 1.279586 1.219810 1.177624 1.176527 1.185141 1.539495 1.246803 1.204634 1.242832 1.240565 1.157208 1.194155 1.222284 1.303597 1.306370 1.210901 1.197430 1.163743 1.064395 1.510991 1.598078 1.977854 1.470560 1.131433 1.972437 1.216837 1.711609 1.889270 1.846406 1.778903 1.365653 1.429271 2.001617 1.295376 1.212251 1.005185 1.118186 1.096581 1.205976 1.378206 1.477556 2.122726 1.293334 1.493122 1.200285 1.121948 1.180430 1.518644 1.165328 1.455102 1.355331 1.480341 1.262429 1.185551 1.233124 1.247393 1.328274 1.393476 1.344934 1.202288 1.130574 1.329567 1.624990 1.469906 1.380180 1.736606 1.277767 1.297164 1.437817 1.372682 1.425828 1.371010 1.541202 1.787138 1.341599 1.612245 1.636915 1.144775 1.247042 1.682791 1.420056 1.135921 1.282559 1.201189 1.216744 1.757288 1.396178 1.561524 1.842141 1.906693 1.492317 1.566781 1.502502 1.439501 1.788011 1.668710 1.504703 1.925245 1.842355 1.855582 1.704080 2.564318 1.583399 1.926764 1.652229 1.735146 1.592761 2.094771 2.165590 2.438108 2.093802 2.382174 2.196003 2.224396 1.715755 1.919447 2.378295 2.436344 1.770748 2.558007 2.284069 2.516095 2.300767 1.973666 1.704345 2.412075 2.277251 1.910218 2.216979 3.056510 2.196282 2.422774 2.247396 2.676957 2.184952 3.095684 2.158505 1.988516 2.014312 2.104653 1.777249 2.091643 1.992977 2.228720 2.138859 2.668094 2.521015 2.305533 2.722332 2.514552 2.866789 2.694500 2.819909 2.624815 2.766621 2.835768 2.876456 2.976158 2.760014 2.951932 2.752823 2.860813 2.640665 2.864807 2.918110 2.650514 2.988197 2.943619 2.999658 2.903387 2.852942 2.628250 2.688688 2.684269 2.640772 2.707885 2.721023 2.563278 2.753390 2.589906 2.570394 2.591103 2.699705 2.786558 2.730058 2.653568 2.782800 2.778138 3.000069 2.784790 3.700628 3.204514 3.889019 3.192743 2.916618 4.112502 2.917158 4.106595 57.407725 57.408579 57.401458 57.416336 57.397353 57.412960 57.406370 57.411135 57.403729 57.407659 57.400823 57.392358 57.378422 57.395896 57.371639 57.383932 57.391250 57.381690 80.072593 80.070749 80.070302 80.071931 80.069220</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.672983361288D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3925.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 19:30:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.376461 -0.372855 -0.034995 0.009070 0.041559 -0.386108 -0.380564 -0.383556 -0.398149 -0.461751 -0.573573 -0.344831 0.525237 0.210391 -0.434098 -0.432475 0.065292 -0.098638 -0.237111 -0.237506 -0.248314 -0.260541 -0.417444 0.208991 0.199785 0.196783 0.205396 0.218014 0.176885 0.214758 0.216469 0.208585 0.219527 0.205469 0.210635 0.245716 0.231517 0.283088 0.240845 0.242338 0.228736 0.229250 0.299385 0.232524 0.264989 0.247738</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.11769586e+00 6.81112149e-01 -1.03539782e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.9244 1.7312 -2.6317</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5275</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.6354 -125.9167 -139.1042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1602 -11.7792 -7.7146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-58.7500 35.9687 22.7813 6.1602 -11.7792 -7.7146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-736.0289 66.7166 -8.2562 23.3514 -48.4519 -115.9614 3.2318 8.1452 -14.9803 10.2305</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-30402.3318 -1507.3096 -477.8048 -384.8376 -328.2157 100.8887 -41.3331 -49.7973 -9.1490 -4378.4089 -4471.7329 -353.5712 -388.4477 -38.0860 -30.2178</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-972.1693184</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.872E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.19E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-43.6791614,26.7418421,16.9373193,4.5799687,-8.7575597,-5.7356017</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H23N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.1176959 0.6811121 -1.0353978</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.08320456"
                        y3="-0.73492467"
                        z3="-0.51368572">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001988 0.000014670 -0.000008655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026665 -0.000009153 0.000021862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011348 0.000004597 -0.000012008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022790 -0.000001576 0.000001342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015688 0.000016828 -0.000018463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002958 0.000009917 0.000014164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006136 -0.000001807 -0.000009234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021307 -0.000003093 -0.000011646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015497 -0.000017925 -0.000001293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022056 -0.000019682 0.000016712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022081 0.000002490 0.000019083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012891 -0.000018184 -0.000019730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012259 0.000029007 -0.000038757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013577 0.000012176 0.000006294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014258 -0.000005373 0.000013717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004578 -0.000016908 0.000010891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015879 0.000023393 -0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000189 -0.000010506 -0.000032856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007208 -0.000011266 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008470 -0.000003208 0.000006549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001179 0.000008263 -0.000002133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012819 -0.000019444 -0.000006805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009846 0.000000603 0.000042914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004569 0.000000608 -0.000001554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002341 -0.000001109 0.000008675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001522 -0.000004997 0.000003254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003133 0.000002021 -0.000005169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002119 0.000004364 -0.000000834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004523 -0.000009994 -0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000187 -0.000002864 0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001612 0.000011333 0.000006447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001385 -0.000004167 0.000003360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002126 0.000008796 0.000000399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001513 -0.000007853 -0.000005150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007599 0.000015131 -0.000005260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005489 0.000009559 0.000020451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000014889 0.000006640 0.000009562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000323 -0.000000855 0.000014158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004525 -0.000007394 0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001535 0.000007179 -0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000916 -0.000007255 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000520 0.000005724 0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000006097 -0.000005749 -0.000019420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000006039 -0.000002132 -0.000001029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000005764 -0.000002637 -0.000007860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001271 0.000001832 -0.000013219</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.72940813"
                        y3="2.01966323"
                        z3="-0.34848529"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.10213672"
                        y3="-1.68777159"
                        z3="0.24812345"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.91251541"
                        y3="2.05205466"
                        z3="0.34138499"/>
                  <atom elementType="N"
                        id="a5"
                        x3="7.13889279"
                        y3="-0.39353823"
                        z3="0.72753829"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.43842471"
                        y3="-1.14627288"
                        z3="-0.51797786"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.36311601"
                        y3="-0.32604151"
                        z3="0.40939392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.04260425"
                        y3="-1.12455216"
                        z3="-0.07651023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.84651776"
                        y3="-0.37276759"
                        z3="-0.01847839"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96376959"
                        y3="-1.93175464"
                        z3="-1.02296438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.77135974"
                        y3="0.45448773"
                        z3="0.91778086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42304859"
                        y3="-2.05519547"
                        z3="-0.54342438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.23163244"
                        y3="0.39976012"
                        z3="0.49308184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39415581"
                        y3="-0.57299791"
                        z3="-0.11966685"/>
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                        id="a15"
                        x3="-6.76513036"
                        y3="1.3593512"
                        z3="-0.40617709"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.08378561"
                        y3="-0.63885656"
                        z3="0.95088882"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.06648897"
                        y3="0.68543582"
                        z3="-0.06939338"/>
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                        id="a18"
                        x3="6.43213512"
                        y3="0.72446073"
                        z3="0.35949404"/>
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                        id="a19"
                        x3="-8.10861885"
                        y3="1.28403914"
                        z3="-0.8385748"/>
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                        id="a20"
                        x3="-8.42796484"
                        y3="-0.71958701"
                        z3="0.52220037"/>
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                        id="a21"
                        x3="-8.94585802"
                        y3="0.2422944"
                        z3="-0.3761303"/>
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                        id="a22"
                        x3="5.87374369"
                        y3="2.78454704"
                        z3="-0.08313511"/>
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                        id="a23"
                        x3="6.41041392"
                        y3="-1.5356157"
                        z3="0.64273465"/>
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                        id="a24"
                        x3="-1.79164759"
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                        z3="-0.55044114"/>
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                        id="a25"
                        x3="-1.52188618"
                        y3="-0.75948024"
                        z3="-1.55529219"/>
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                        id="a26"
                        x3="-2.02074177"
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                        z3="0.43107414"/>
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                        id="a27"
                        x3="-2.26853305"
                        y3="-0.70367895"
                        z3="1.44911896"/>
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                        y3="-1.53643309"
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                        y3="-0.06748418"
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                        id="a30"
                        x3="-3.95014633"
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                        z3="-1.05566056"/>
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                        y3="-1.42441606"
                        z3="-0.03519387"/>
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                        y3="-1.48957839"
                        z3="-2.04097171"/>
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                        id="a33"
                        x3="0.55932939"
                        y3="-2.95775137"
                        z3="-1.12308189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41708616"
                        y3="1.50437575"
                        z3="0.92705919"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.66011484"
                        y3="0.06998372"
                        z3="1.95107161"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.99781991"
                        y3="-2.72853539"
                        z3="-1.20712804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.46398381"
                        y3="-2.50518848"
                        z3="0.46759018"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.53077418"
                        y3="0.08019484"
                        z3="-0.77461664"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.12362692"
                        y3="2.17449313"
                        z3="-0.76494116"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.69156139"
                        y3="-1.38576981"
                        z3="1.6530185"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.50329111"
                        y3="2.03779099"
                        z3="-1.52974317"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.07143538"
                        y3="-1.52679131"
                        z3="0.89083626"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.83803333"
                        y3="2.38374516"
                        z3="-0.68063002"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.98883821"
                        y3="0.18371303"
                        z3="-0.70714015"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.88899878"
                        y3="3.86442503"
                        z3="-0.21746547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.92200673"
                        y3="-2.46134103"
                        z3="0.92372111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2260999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167284</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H23N5)]</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">#pfreq=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="N"
                        id="a1"
                        x3="3.0832"
                        y3="-0.73493"
                        z3="-0.51369"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.72941"
                        y3="2.01966"
                        z3="-0.34849"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.10214"
                        y3="-1.68777"
                        z3="0.24812"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.91251"
                        y3="2.05206"
                        z3="0.34139"/>
                  <atom elementType="N"
                        id="a5"
                        x3="7.13889"
                        y3="-0.39354"
                        z3="0.72754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.43843"
                        y3="-1.14627"
                        z3="-0.51798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.36312"
                        y3="-0.32604"
                        z3="0.40939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0426"
                        y3="-1.12455"
                        z3="-0.07651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.84652"
                        y3="-0.37277"
                        z3="-0.01848"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96377"
                        y3="-1.93176"
                        z3="-1.02296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.77136"
                        y3="0.45449"
                        z3="0.91778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42305"
                        y3="-2.05519"
                        z3="-0.54342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.23163"
                        y3="0.39976"
                        z3="0.49308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39416"
                        y3="-0.5730"
                        z3="-0.11967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.76513"
                        y3="1.35935"
                        z3="-0.40618"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.08379"
                        y3="-0.63886"
                        z3="0.95089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.06649"
                        y3="0.68544"
                        z3="-0.06939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.43214"
                        y3="0.72446"
                        z3="0.35949"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.10862"
                        y3="1.28404"
                        z3="-0.83858"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-8.42797"
                        y3="-0.71959"
                        z3="0.5222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.94586"
                        y3="0.24229"
                        z3="-0.37613"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.87374"
                        y3="2.78455"
                        z3="-0.08314"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.41041"
                        y3="-1.53562"
                        z3="0.64274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.79165"
                        y3="-2.19785"
                        z3="-0.55044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52189"
                        y3="-0.75948"
                        z3="-1.55529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.02074"
                        y3="0.73034"
                        z3="0.43107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.26853"
                        y3="-0.70368"
                        z3="1.44912"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.12875"
                        y3="-1.53643"
                        z3="0.94986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37867"
                        y3="-0.06748"
                        z3="-0.01016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.95015"
                        y3="0.00552"
                        z3="-1.05566"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.19726"
                        y3="-1.42442"
                        z3="-0.03519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.93969"
                        y3="-1.48958"
                        z3="-2.04097"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.55933"
                        y3="-2.95775"
                        z3="-1.12308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41709"
                        y3="1.50438"
                        z3="0.92706"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.66012"
                        y3="0.06998"
                        z3="1.95107"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.99782"
                        y3="-2.72854"
                        z3="-1.20713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.46398"
                        y3="-2.50519"
                        z3="0.46759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.53077"
                        y3="0.0802"
                        z3="-0.77462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.12363"
                        y3="2.17449"
                        z3="-0.76494"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.69156"
                        y3="-1.38577"
                        z3="1.65302"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.50329"
                        y3="2.03779"
                        z3="-1.52974"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.07143"
                        y3="-1.52679"
                        z3="0.89084"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.83803"
                        y3="2.38375"
                        z3="-0.68063"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.98884"
                        y3="0.18371"
                        z3="-0.70714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.8890"
                        y3="3.86443"
                        z3="-0.21747"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.92201"
                        y3="-2.46134"
                        z3="0.92372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2260999999998</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/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/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-7160.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=000167284-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">000167284</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000013 0.079660 0.018348</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">-2.080185e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1626.8094422561</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.083205"
                                 y3="-0.734925"
                                 z3="-0.513686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.729408"
                                 y3="2.019663"
                                 z3="-0.348485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.102137"
                                 y3="-1.687772"
                                 z3="0.248123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.912515"
                                 y3="2.052055"
                                 z3="0.341385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="7.138893"
                                 y3="-0.393538"
                                 z3="0.727538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.438425"
                                 y3="-1.146273"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2260999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.101658 6.906690 8.314742 6.933592 7.211899 7.583491 8.332030 8.267714 1.775218 0.000000 5.393501 6.916256 7.524370 9.030950 9.233088 2.182079 1.110690 2.820578 2.180001 4.255383 2.806934 5.334429 4.224301 6.569088 4.858586 5.270609 7.105021 8.453182 6.243464 6.569863 6.989063 8.173560 8.732912 3.096795 2.532602 0.000000 5.700410 7.721344 7.532437 9.649497 9.440155 2.180468 1.110218 2.801077 2.180225 4.250547 2.808525 5.273307 4.223475 6.846137 5.283711 4.841394 7.618272 8.884171 6.579603 6.228807 6.986635 8.989560 8.755941 2.541299 3.096301 1.776014 0.000000 3.393106 5.957981 5.024926 7.698500 7.106172 2.182391 2.822511 1.109282 4.253773 2.178434 5.289226 2.786181 6.664233 4.501750 7.599345 7.268176 5.509701 6.722558 8.888638 8.606252 9.341879 7.262428 6.289164 2.525138 3.099043 3.166660 2.586450 0.000000 2.830821 4.837314 5.000323 6.878025 6.808171 2.173356 2.785721 1.111185 4.236206 2.200823 5.258925 2.900839 6.645871 4.048667 7.295649 7.545745 4.748272 6.116234 8.634053 8.846772 9.336842 6.191551 6.242090 3.088788 2.545265 2.566781 3.088997 1.772545 0.000000 7.092955 8.938207 9.301124 11.141699 11.238587 2.815042 2.185173 4.263548 1.108867 5.282107 2.184134 6.717628 2.785536 8.416540 3.190428 3.776395 9.095863 10.502919 4.355990 4.802737 5.047273 10.255615 10.611354 3.125568 2.594474 2.541329 3.099145 4.799704 4.453875 0.000000 7.328677 9.573151 9.307437 11.647092 11.408454 2.814535 2.183613 4.250655 1.108721 5.279138 2.183583 6.669682 2.783050 8.633913 3.805384 3.149841 9.501035 10.851611 4.824923 4.325083 5.044140 10.915254 10.629896 2.578884 3.148088 3.098000 2.538234 4.438161 4.772942 1.774013 0.000000 2.738018 5.435183 4.754489 7.341211 6.877210 2.844788 4.273952 2.190234 5.314656 1.110153 6.719356 2.182410 7.837024 4.057689 8.375755 8.605300 5.064410 6.389923 9.539952 9.742473 10.173260 6.815139 6.093700 3.191169 2.613102 4.450082 4.805319 3.099178 2.541907 5.207368 5.515041 0.000000 3.417933 6.539435 4.912245 8.222274 7.300044 2.763806 4.220789 2.173232 5.226258 1.107368 6.650169 2.150363 7.746097 4.625990 8.532234 8.252020 5.890464 7.088481 9.654380 9.406795 10.057177 7.892939 6.275012 2.536230 3.057884 4.761742 4.437777 2.550027 3.102398 5.396375 5.114660 1.772775 0.000000 7.958931 9.249372 10.063119 11.357941 11.712495 4.241049 2.799500 5.273258 2.177902 6.675567 1.108089 7.849861 2.168200 9.113128 2.704045 3.421302 9.570882 10.892015 4.097978 4.604028 4.878620 10.419238 11.249762 4.773091 4.435008 2.566632 3.124793 5.469159 5.133065 2.528990 3.090644 6.816749 6.991306 0.000000 8.165900 9.861661 10.064358 11.850969 11.871330 4.237308 2.794604 5.258666 2.176487 6.669328 1.108111 7.804493 2.168906 9.310274 3.413236 2.716064 9.953285 11.224949 4.598722 4.106311 4.879872 11.066573 11.262607 4.430433 4.778188 3.116529 2.563235 5.149394 5.408756 3.090090 2.528383 7.051703 6.772016 1.779086 0.000000 2.112495 5.126505 2.762081 6.369990 5.132605 4.760121 6.093008 3.547444 7.335359 2.192290 8.660660 1.106459 9.892408 2.789026 10.614496 10.519628 4.150787 5.115858 11.814803 11.729237 12.335632 6.318890 4.060892 4.863319 4.942281 6.311378 6.236198 3.782229 3.920955 7.468079 7.405627 2.542871 2.450682 8.800745 8.743564 0.000000 2.116641 5.125661 2.770593 6.369758 5.136284 4.248151 5.296504 2.839944 6.678766 2.191168 7.830234 1.107393 9.168048 2.793527 10.043639 9.740466 4.152284 5.117474 11.306823 11.037477 11.766266 6.317520 4.067561 4.386485 4.798615 5.530167 5.158057 2.573785 3.243332 7.054431 6.767054 3.106092 2.522451 7.977270 7.719133 1.771876 0.000000 1.018669 2.962620 3.283841 4.932884 4.869872 4.162286 5.051442 2.851273 6.437917 2.562249 7.505029 2.150569 8.859398 2.080340 9.390730 9.794599 2.700650 4.113624 10.707475 11.064147 11.484692 4.355125 4.435238 4.891121 4.211717 4.753175 5.347224 3.370017 2.288618 6.487441 6.933760 2.568925 3.638288 7.293610 7.690148 2.879959 2.869102 0.000000 9.658861 10.862126 11.914746 13.083575 13.591053 5.748008 4.666174 7.027093 3.497281 8.195062 2.760181 9.538606 2.178064 10.889851 1.097586 3.432334 11.310162 12.689133 2.176815 3.916938 3.442318 12.032204 13.147191 6.158686 5.514424 4.511064 5.296007 7.470193 6.919245 3.084315 4.146754 8.058795 8.433866 2.494835 3.734642 10.365134 9.857262 8.904203 0.000000 10.033158 12.084764 11.880920 14.092903 13.896852 5.689115 4.626561 6.957621 3.451716 8.127920 2.759401 9.399394 2.178326 11.255938 3.432403 1.097591 12.062684 13.355062 3.917139 2.176614 3.442367 13.352628 13.141723 5.433586 6.116456 5.271397 4.479955 6.858121 7.381880 4.097314 3.012159 8.478939 7.921696 3.748760 2.516908 10.191544 9.299588 9.648520 4.341031 0.000000 11.956890 13.285331 14.217887 15.528954 15.990141 7.815002 6.859279 9.227384 5.457128 10.278101 4.735455 11.709409 3.454765 13.234375 2.178046 3.915734 13.714970 15.111618 1.096185 3.437918 2.179564 14.468913 15.488948 7.996613 7.520997 6.897657 7.433807 9.666215 9.253672 5.008595 5.723851 10.093248 10.356249 4.797653 5.546020 12.453815 12.037820 11.231785 2.503280 5.013293 0.000000 12.261118 14.303025 14.189050 16.388920 16.250713 7.771254 6.831920 9.174054 5.427557 10.224088 4.734642 11.595666 3.454604 13.537096 3.915495 2.177793 14.342137 15.675176 3.437825 1.096141 2.179595 15.585077 15.483839 7.451369 7.972954 7.417432 6.875221 9.200383 9.604466 5.688973 4.962419 10.431663 9.942592 5.554480 4.809733 12.309044 11.584571 11.830782 5.013050 2.502920 4.346060 0.000000 3.213057 1.018541 4.363232 3.256835 4.537831 6.350472 6.854586 5.203690 8.190796 5.196356 8.966527 4.661029 10.330148 3.060438 10.656067 11.449197 2.183339 3.250299 11.998200 12.709531 12.965585 2.159111 4.871327 7.259563 6.274841 6.188286 7.166461 5.637823 4.292467 8.151831 8.915413 5.025289 6.283092 8.456060 9.192272 5.207549 5.206543 2.650302 9.964214 11.424864 12.375337 13.579991 0.000000 13.105710 14.836648 15.236552 17.036603 17.197404 8.655299 7.723868 10.136029 6.205805 11.159506 5.471359 12.613265 3.950165 14.414862 3.444560 3.444562 15.077179 16.464461 2.182479 2.182556 1.095813 16.086492 16.544296 8.537582 8.561440 8.067520 8.064740 10.395683 10.393940 6.051365 6.048138 11.136060 11.013884 5.954761 5.956032 13.318576 12.793864 12.520222 4.348149 4.348064 2.514186 2.514156 14.000829 0.000000 5.395762 2.182880 5.626972 2.155130 4.537126 8.881922 9.276334 7.687008 10.619496 7.648687 11.249876 6.867384 12.626103 4.683465 12.901085 13.781791 3.287008 3.238403 14.247017 15.051104 15.271476 1.088308 5.492928 9.790524 8.836939 8.532707 9.496863 7.982001 6.772493 10.602006 11.390244 7.515727 8.704459 10.634621 11.418588 7.266737 7.264434 5.090038 12.143261 13.759860 14.566972 15.940769 2.571653 16.306230 0.000000 4.447814 5.148339 2.089681 4.550818 2.088381 8.585145 9.541360 7.079100 11.009587 6.290519 12.051428 4.749536 13.468094 3.323331 14.272492 14.123895 3.785687 3.272256 15.590166 15.453691 16.148944 5.443524 1.094371 8.841401 8.963323 9.508012 9.371843 6.855977 7.029795 11.322855 11.208604 6.746984 6.702201 12.012575 11.899941 4.473383 4.481512 5.350391 13.947441 13.675451 16.254276 16.020757 5.963195 17.193973 6.510355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H23N5</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="N"
                                 id="a1"
                                 x3="-3.127428"
                                 y3="-0.656331"
                                 z3="0.537065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.786515"
                                 y3="2.089718"
                                 z3="0.359096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.14391"
                                 y3="-1.622966"
                                 z3="-0.213784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.97146"
                                 y3="2.107994"
                                 z3="-0.325454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-7.187705"
                                 y3="-0.340928"
                                 z3="-0.696004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.396018"
                                 y3="-1.0472"
                                 z3="0.532483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.314664"
                                 y3="-0.228521"
                                 z3="-0.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.08619"
                                 y3="-1.034892"
                                 z3="0.094626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.799325"
                                 y3="-0.265906"
                                 z3="0.022171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.001322"
                                 y3="-1.840411"
                                 z3="1.04834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.718068"
                                 y3="0.559744"
                                 z3="-0.921481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.461217"
                                 y3="-1.973396"
                                 z3="0.573248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.179627"
                                 y3="0.514233"
                                 z3="-0.500137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.440078"
                                 y3="-0.50276"
                                 z3="0.145365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.711008"
                                 y3="1.481743"
                                 z3="0.391862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.03534"
                                 y3="-0.523319"
                                 z3="-0.953702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.118236"
                                 y3="0.752288"
                                 z3="0.089056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.48511"
                                 y3="0.782499"
                                 z3="-0.336618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.055898"
                                 y3="1.415167"
                                 z3="0.821326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.380936"
                                 y3="-0.595332"
                                 z3="-0.527915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.896699"
                                 y3="0.374391"
                                 z3="0.36318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.934967"
                                 y3="2.847773"
                                 z3="0.091938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.453843"
                                 y3="-1.479157"
                                 z3="-0.606023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.754088"
                                 y3="-2.096948"
                                 z3="0.570515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.48031"
                                 y3="-0.653657"
                                 z3="1.567188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.967449"
                                 y3="0.826149"
                                 z3="-0.429544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.219203"
                                 y3="-0.612973"
                                 z3="-1.439382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.17303"
                                 y3="-1.453468"
                                 z3="-0.928976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.427207"
                                 y3="0.020217"
                                 z3="0.022634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.903822"
                                 y3="0.119219"
                                 z3="1.056746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.154873"
                                 y3="-1.315835"
                                 z3="0.044463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.976714"
                                 y3="-1.391873"
                                 z3="2.063549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.591983"
                                 y3="-2.863932"
                                 z3="1.153739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.359013"
                                 y3="1.607943"
                                 z3="-0.936315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.605992"
                                 y3="0.168389"
                                 z3="-1.952107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.031272"
                                 y3="-2.645229"
                                 z3="1.242523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.502632"
                                 y3="-2.429783"
                                 z3="-0.434876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.578051"
                                 y3="0.162868"
                                 z3="0.79159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.06671"
                                 y3="2.296169"
                                 z3="0.747228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.644757"
                                 y3="-1.276304"
                                 z3="-1.650239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.44887"
                                 y3="2.174935"
                                 z3="1.506853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.02714"
                                 y3="-1.401872"
                                 z3="-0.893207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.895976"
                                 y3="2.459863"
                                 z3="0.686749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.940756"
                                 y3="0.322564"
                                 z3="0.691913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.954785"
                                 y3="3.928377"
                                 z3="0.219669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.961931"
                                 y3="-2.408897"
                                 z3="-0.880026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2260999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14,19-20H,1-3,5,8-9,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,21,9,19,20,10,11,15,16,12,22,23,13,17,14,18,1,2,4,3,5/E:(6,7)(10,11)/CRV:4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:46NNN2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s13;s2s14;s4s5s17;s15;s16;s19s20;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s19;s20;s2;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7460492 0.0524264 0.0500561</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= 17020 NPrTT= 86457 LenC2= 12027 LenP2D= 37100.</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= 276 RedAO= T EigKep= 1.14D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-971.799524079737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.850063693616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050539613880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.042068364395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192004670779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.345406478859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.696661885536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.102428444768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.757021965910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.167905728061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065477283293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169275597975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001369869913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169370901606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095303631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169407233487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036331882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169314655422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092578065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169314332898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169314913921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169314967626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169315000372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169315001905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169315002051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.169315002095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-972.169315002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.672983478729e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.512276748499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.945999643368e+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">Keep J ints in memory in canonical form, NReq=741510421.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250942 IEndB=      250942 NGot=   939524096 MDV=   208640504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640504 LenY=   208563887</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523356 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="9">Keep J ints in memory in canonical form, NReq=741273132.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.20D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.09D+02 3.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.70D+00 9.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.67D-03 3.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.57D-07 5.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.92D-11 3.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.20D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 645 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 227.78 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">309.909 -14.057 228.106 29.836 20.724 145.333</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">507.130 -33.272 450.662 81.431 64.052 261.740</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">PT3693.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 19:46:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-14.07790 -14.03727 -14.00080 -13.99472 -13.98994 -9.99812 -9.97898 -9.96178 -9.96018 -9.95229 -9.94001 -9.91552 -9.91345 -9.90919 -9.90741 -9.90728 -9.90598 -9.90502 -9.90477 -9.90336 -9.90264 -9.90090 -9.89972 -0.95685 -0.90549 -0.86918 -0.82342 -0.79007 -0.77846 -0.74561 -0.72637 -0.71090 -0.69059 -0.67389 -0.65927 -0.62189 -0.60929 -0.59340 -0.57969 -0.56195 -0.54608 -0.54572 -0.53344 -0.52823 -0.51867 -0.48878 -0.46818 -0.45900 -0.45104 -0.44069 -0.42754 -0.42202 -0.41405 -0.41120 -0.40880 -0.40736 -0.38932 -0.38209 -0.37884 -0.37310 -0.36906 -0.35840 -0.35267 -0.35066 -0.34091 -0.32231 -0.32048 -0.31770 -0.30635 -0.30507 -0.30176 -0.29536 -0.29351 -0.28666 -0.27965 -0.25571 -0.24491 -0.23933 -0.22624 -0.22451 -0.21756 -0.19564 -0.19521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.06388 -0.03921 -0.03861 -0.03681 -0.00209 0.00317 0.05580 0.07034 0.07396 0.08127 0.08897 0.09129 0.09571 0.09761 0.10403 0.10907 0.11274 0.12621 0.12812 0.13175 0.13586 0.13849 0.14031 0.14148 0.14562 0.15160 0.15259 0.15629 0.16395 0.16504 0.17223 0.17753 0.18234 0.18570 0.19107 0.19361 0.19891 0.20533 0.21254 0.21779 0.22252 0.22758 0.23120 0.23380 0.23805 0.24060 0.24666 0.25740 0.26097 0.26259 0.27437 0.27975 0.28209 0.28689 0.28929 0.29241 0.29548 0.30112 0.30378 0.30539 0.31300 0.31863 0.32227 0.33100 0.33234 0.33493 0.34618 0.34700 0.35533 0.35813 0.36186 0.36888 0.37129 0.37438 0.38363 0.38858 0.39136 0.39431 0.40118 0.40492 0.40582 0.40745 0.42112 0.42923 0.43087 0.43835 0.45323 0.45970 0.46442 0.47353 0.48041 0.48320 0.49155 0.50433 0.51060 0.52116 0.52346 0.53167 0.54034 0.55013 0.56727 0.56912 0.57409 0.58529 0.59800 0.60553 0.61109 0.62763 0.63842 0.65072 0.65178 0.65568 0.66412 0.68555 0.70906 0.72097 0.72509 0.74507 0.75458 0.76313 0.77527 0.80612 0.82130 0.83112 0.83757 0.84294 0.86961 0.88287 0.91320 0.91643 0.92019 0.92275 0.93243 0.94316 0.96479 0.97008 0.98282 0.98457 1.00133 1.02242 1.03279 1.03597 1.06334 1.06925 1.08676 1.09275 1.10664 1.11013 1.13486 1.14201 1.14700 1.15281 1.15972 1.16451 1.18672 1.20530 1.21307 1.22533 1.26766 1.29353 1.32321 1.32856 1.36604 1.38613 1.40496 1.42940 1.47980 1.48968 1.52694 1.55889 22.33053 22.34033 22.44659 22.48770 22.49828 22.53348 22.55254 22.55833 22.57966 22.59644 22.62926 22.65066 22.66592 22.67379 22.67545 22.68056 22.68874 22.77655 31.44728 31.48823 31.50399 31.54862 31.57144</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.384807 -0.402163 -0.064891 -0.024479 0.025503 -0.373051 -0.364847 -0.370543 -0.389407 -0.454619 -0.566280 -0.334301 0.504912 0.224055 -0.417305 -0.413197 0.086803 -0.086991 -0.228687 -0.229302 -0.244029 -0.225427 -0.394214 0.198067 0.195222 0.189013 0.196048 0.208724 0.175931 0.210534 0.212601 0.208795 0.213233 0.204535 0.206832 0.245677 0.233656 0.287603 0.229501 0.230821 0.222880 0.223333 0.301104 0.227504 0.262272 0.243381</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.097203 -0.101059 -0.064891 -0.024479 0.025503 0.020238 0.020214 0.014112 0.033728 -0.032591 -0.154913 0.145032 0.504912 0.224055 -0.187803 -0.182376 0.086803 -0.086991 -0.005808 -0.005969 -0.016524 0.036845 -0.150833</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">3.11714892e+00 7.01555031e-01 1.02332830e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.09908883e+02 -1.40573512e+01 2.28106301e+02 2.98357966e+01 2.07235565e+01 1.45332866e+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">-12.4431 -3.8669 -0.0009 -0.0009 -0.0006 1.0931 4.4091 15.0889 22.3349</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">-12.4036 14.7870 21.0435 25.4200 38.8962 57.0930 69.4907 81.5938 108.3136 116.9764 129.4738 136.5440 151.8287 194.0004 211.5336 230.9492 263.5357 287.8781 309.2193 315.2655 334.7974 357.6262 402.9991 406.2140 465.5248 502.8293 518.9468 536.0531 549.3788 565.0488 583.8084 611.3946 618.0515 645.0206 672.1085 705.5925 721.4308 732.6930 748.0474 759.8109 778.5961 786.2283 809.1539 826.0761 833.9779 852.4786 856.0456 876.2393 903.9847 915.5332 918.9287 931.7016 975.0906 983.2665 989.5496 992.5662 997.1393 1015.7885 1026.6612 1042.2013 1053.7963 1061.4127 1075.7504 1077.0416 1089.5352 1107.3995 1114.1623 1122.3578 1166.7918 1171.7859 1186.9904 1209.3898 1217.4801 1218.4310 1230.8029 1243.1019 1263.7877 1272.9893 1274.5220 1283.4283 1290.7464 1295.2869 1300.6342 1311.8520 1327.0637 1329.3258 1332.7859 1339.0373 1339.5749 1353.3967 1361.7423 1378.3626 1382.5290 1421.0087 1428.3882 1441.0206 1456.9463 1461.3669 1464.0540 1470.4512 1476.6195 1480.2619 1483.4287 1487.8483 1490.8061 1519.3975 1593.1249 1612.3803 1614.5776 2949.5218 2950.9379 2959.4413 2967.8860 2969.1327 2978.4941 2985.7788 2987.7664 2999.1349 3014.3609 3026.9390 3035.0959 3044.1883 3049.7752 3112.1074 3113.3900 3130.4715 3141.8976 3159.7572 3161.3575 3232.9094 3583.8789 3588.2708</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.2873 5.3804 3.8508 3.7762 4.6604 2.8133 2.1067 4.8928 3.6059 2.8718 2.0240 2.6627 3.2850 3.5245 4.4621 3.4157 3.0775 3.0382 1.7282 3.9614 2.3375 3.4770 2.8164 3.4390 3.6719 4.4015 3.3470 7.3874 1.4413 4.0662 4.3351 2.5713 6.3601 7.5154 7.2045 1.7275 1.1232 1.3536 2.1966 1.9661 1.4248 5.1667 3.8659 1.6702 1.8562 1.4387 2.4884 1.9078 7.5427 1.4572 1.7951 1.4323 1.3891 1.5023 6.2228 1.5291 3.1812 3.1842 2.2287 2.8414 1.6446 2.2538 2.3945 2.2463 2.7049 1.6165 1.9054 3.8097 2.1274 1.0538 1.1195 1.2705 2.0241 1.5718 2.1551 1.2584 1.3889 1.4725 2.3123 1.1296 1.1743 1.1860 5.0283 1.3715 1.2557 2.1280 1.6974 1.9931 1.5594 1.6088 1.5487 2.0435 7.9088 3.1689 1.9080 2.1847 1.1424 1.0756 1.0942 1.1266 2.0224 1.1227 2.2105 1.1026 1.0933 6.8395 6.0530 7.2562 6.2057 1.0598 1.0595 1.0602 1.0624 1.0622 1.0593 1.0605 1.0953 1.0970 1.1007 1.1018 1.1023 1.1035 1.1042 1.0874 1.0867 1.0905 1.0957 1.0917 1.1014 1.0987 1.0783 1.0809</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0005 0.0007 0.0010 0.0014 0.0042 0.0054 0.0060 0.0192 0.0249 0.0232 0.0200 0.0292 0.0446 0.0782 0.1176 0.1073 0.1259 0.1483 0.0974 0.2320 0.1544 0.2620 0.2695 0.3343 0.4688 0.6557 0.5311 1.2507 0.2563 0.7649 0.8705 0.5663 1.4314 1.8422 1.9175 0.5067 0.3444 0.4282 0.7242 0.6687 0.5089 1.8817 1.4913 0.6715 0.7607 0.6160 1.0744 0.8630 3.6316 0.7196 0.8931 0.7326 0.7782 0.8557 3.5901 0.8876 1.8636 1.9358 1.3841 1.8184 1.0760 1.4960 1.6326 1.5353 1.8918 1.1680 1.3936 2.8275 1.7064 0.8525 0.9294 1.0948 1.7677 1.3748 1.9235 1.1458 1.3070 1.4059 2.2130 1.0963 1.1527 1.1723 5.0117 1.3906 1.3030 2.2156 1.7765 2.1056 1.6487 1.7362 1.6920 2.2875 8.9066 3.7700 2.2936 2.6729 1.4287 1.3534 1.3819 1.4352 2.5980 1.4494 2.8660 1.4381 1.4316 9.3028 9.0515 11.1146 9.5314 5.4321 5.4360 5.4711 5.5138 5.5170 5.5370 5.5703 5.7607 5.8138 5.8928 5.9480 5.9824 6.0253 6.0512 6.2053 6.2063 6.2963 6.3729 6.4221 6.4856 6.7657 8.1599 8.2001</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">9.9233 1.3432 0.0568 0.5649 0.1543 0.5734 0.3147 0.5121 1.0539 0.6000 0.3953 1.3788 0.1505 0.6153 0.9078 13.6300 1.7729 19.5404 51.2921 0.9419 0.1496 0.2254 0.0005 0.1948 3.1823 11.0142 9.4219 0.4389 143.8293 8.8397 5.6988 1.6779 0.0567 7.0375 2.6350 53.2841 10.1443 1.3872 0.2600 44.1407 2.1846 0.3109 3.2080 24.2700 9.3777 1.7616 4.3787 0.4133 0.9926 2.4257 1.4984 13.4195 0.0286 1.7403 0.0156 0.1670 0.2596 1.9939 5.8059 9.5274 2.6312 5.0098 19.9182 1.3383 1.2633 7.8153 5.3510 13.9178 11.6554 0.2454 0.1568 10.9715 1.2111 11.5407 23.3705 4.7740 4.9038 4.5540 6.5849 0.7253 1.3078 1.7914 41.5705 0.8391 0.1048 10.9193 10.6398 88.0700 14.6871 0.2780 11.1025 37.1887 0.1053 132.1214 1.9555 6.4393 9.4431 0.5197 2.0818 7.7408 43.7205 1.1896 21.2457 21.2238 63.6465 141.2874 1.4511 550.4020 2.0846 1.1465 14.5270 46.2684 8.7175 43.7531 94.5630 17.5263 7.0703 2.9938 2.4635 6.6349 29.2636 16.8009 176.2408 9.8788 10.7106 9.5749 47.0261 23.5748 25.1533 1.5450 22.4201 60.1111</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
