<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7619"
                        y3="-1.3728"
                        z3="0.8121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4790"
                        y3="-1.6506"
                        z3="-1.4687"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.0661"
                        y3="0.5592"
                        z3="-0.1172"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.5450"
                        y3="0.2375"
                        z3="0.1370"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.4567"
                        y3="1.1445"
                        z3="0.6011"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.5028"
                        y3="-3.1519"
                        z3="0.0117"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.0456"
                        y3="1.0140"
                        z3="-0.4970"/>
                  <atom elementType="C" id="a8" x3="3.6749" y3="0.7029" z3="0.0647"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8899"
                        y3="-0.4138"
                        z3="0.3521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5339"
                        y3="-0.2424"
                        z3="0.5244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9232"
                        y3="0.9874"
                        z3="0.4240"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0840"
                        y3="1.9618"
                        z3="-0.0431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7081"
                        y3="2.1041"
                        z3="0.1364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.9665"
                        y3="1.6431"
                        z3="0.2221"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.6148"
                        y3="-0.6794"
                        z3="-0.6327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4308"
                        y3="1.1714"
                        z3="-0.3197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2255"
                        y3="0.0763"
                        z3="-0.0321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2631"
                        y3="-2.0281"
                        z3="-0.3175"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0135"
                        y3="2.4256"
                        z3="-0.4290"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1398"
                        y3="1.4342"
                        z3="0.0383"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3865"
                        y3="2.5637"
                        z3="-0.2483"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.3644"
                        y3="-0.9327"
                        z3="0.4393"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.1049"
                        y3="-3.9605"
                        z3="-1.0387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.7499"
                        y3="-3.5933"
                        z3="1.3806"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3203"
                        y3="-1.4052"
                        z3="0.4550"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6645"
                        y3="2.8495"
                        z3="-0.2775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2568"
                        y3="3.0891"
                        z3="0.0482"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6856"
                        y3="2.1162"
                        z3="1.1699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9768"
                        y3="2.4010"
                        z3="-0.5682"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.9935"
                        y3="1.2808"
                        z3="0.3436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6778"
                        y3="-1.4346"
                        z3="0.1576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.6264"
                        y3="-0.5294"
                        z3="-1.0265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0114"
                        y3="-1.0728"
                        z3="-1.4587"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8312"
                        y3="-0.9276"
                        z3="0.0715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2109"
                        y3="1.4767"
                        z3="0.1951"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4108"
                        y3="3.3012"
                        z3="-0.6540"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.8590"
                        y3="3.5368"
                        z3="-0.3287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.9187"
                        y3="-1.8210"
                        z3="-0.0170"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.4031"
                        y3="-1.0377"
                        z3="1.5267"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.3687"
                        y3="-0.7932"
                        z3="0.0299"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7209"
                        y3="-4.9817"
                        z3="-0.9611"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.8748"
                        y3="-3.5683"
                        z3="-2.0325"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.1900"
                        y3="-3.9646"
                        z3="-0.9007"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.3627"
                        y3="-4.6100"
                        z3="1.4947"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.8297"
                        y3="-3.5927"
                        z3="1.5568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.2726"
                        y3="-2.9496"
                        z3="2.1217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2141999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-3239.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=000050652.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">000050652</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">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 16 16 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 18 18 8 14 15 17 20 22 7 11 18 23 24 16 9 12 10 25 11 13 13 26 27 28 29 30 31 32 33 17 19 34 21 36 21 35 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3988 1.3979 1.2306 1.4104 1.4494 1.4495 1.34 1.34 1.4602 1.2529 1.4001 1.3993 1.4559 1.4594 1.4053 1.3949 1.3949 1.3776 1.0857 1.3768 1.3949 1.3948 1.0862 1.087 1.0959 1.095 1.0958 1.0949 1.0959 1.096 1.3833 1.3873 1.0835 1.3917 1.0865 1.3876 1.0834 1.0847 1.0936 1.0931 1.0935 1.0938 1.0929 1.0938 1.0939 1.0941 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 8 8 14 17 17 20 7 18 18 23 5 3 3 9 8 8 10 1 1 9 5 5 10 8 8 13 11 11 12 3 3 3 28 28 29 3 3 3 31 31 32 7 7 17 4 4 16 1 1 2 16 16 21 4 4 21 19 19 20 4 4 4 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">18 14 15 15 20 22 22 11 23 24 24 16 9 12 12 10 25 25 9 11 11 10 13 13 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 19 19 16 34 34 2 6 6 21 36 36 21 35 35 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">114.1769 120.4241 120.4203 119.1524 122.3586 118.8346 118.8068 109.9207 120.1776 123.7989 116.0233 109.9417 120.0069 119.9905 120.0025 118.6913 121.8336 119.4704 117.9327 119.4761 122.5912 121.884 119.3954 118.7206 120.0005 121.8604 118.135 119.9938 120.5652 119.4408 111.4731 110.7621 111.1576 109.135 106.682 107.4603 110.7607 111.1176 111.4913 107.4978 109.1528 106.6504 120.2535 120.3534 119.393 119.782 117.2403 122.9769 123.3337 112.4379 124.2284 119.5953 120.7899 119.6147 120.0789 117.5959 122.3243 118.7922 120.6059 120.6018 109.6258 107.6248 109.6117 110.5769 108.7674 110.6204 108.7938 111.6956 108.742 109.0052 109.6225 108.9611 108.6036 108.5424 112.6105 109.4542 108.8148 108.7782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">18 18 10 10 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 20 20 22 22 17 17 22 22 17 17 17 20 20 20 11 7 7 23 23 24 24 18 18 18 24 24 24 18 18 18 23 23 23 5 5 3 3 12 12 3 3 9 9 8 8 25 25 1 1 9 9 5 5 10 10 8 8 26 26 7 7 19 19 7 7 17 17 16 16 36 36 4 4 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 18 18 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 22 22 22 22 22 22 7 11 11 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 16 16 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 11 2 6 9 12 9 12 28 29 30 28 29 30 31 32 33 31 32 33 16 34 16 34 21 35 21 35 38 39 40 38 39 40 16 10 13 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 17 19 10 25 10 25 13 26 13 26 1 11 1 11 5 13 5 13 12 27 12 27 11 27 11 27 4 34 4 34 21 36 21 36 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-89.9985 90.0 -0.0085 -179.9958 -150.0171 29.9962 29.3349 -150.6518 42.2777 -79.4469 161.1599 -137.0824 101.193 -18.2002 -79.6014 160.9854 42.1575 99.7587 -19.6545 -138.4824 -0.0104 179.6861 179.9721 -0.3314 -0.0018 -179.6625 -179.9843 0.355 -30.1259 90.1926 -149.4444 149.8572 -89.8242 30.5387 179.9905 -89.9575 89.995 179.9934 0.0062 -0.185 179.8278 120.2627 -0.1095 -120.3925 -59.5723 -179.9444 59.7725 -120.5058 120.576 0.079 59.3226 -59.5956 179.9073 -89.8896 89.9979 -179.9924 0.7964 -0.0057 -179.217 179.9828 0.7346 -0.0039 -179.2521 -179.9959 0.0056 -0.7656 179.2359 -0.0415 -179.9943 179.957 0.0042 -179.968 -0.0879 -0.0139 179.8661 0.0139 -179.8675 179.2898 -0.5916 179.9048 0.2265 0.0162 -179.6621 -179.8986 0.1037 -0.0102 179.9921 -0.0017 179.916 179.9961 -0.0862 0.0078 -179.9099 179.652 -0.2657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</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= 17766 NPrTT= 90670 LenC2= 14861 LenP2D= 45609.</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= 284 RedAO= T EigKep= 3.27D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 45 out of a maximum of 230</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">0.00023 0.00069 0.00140 0.00546 0.00606 0.00796 0.01042 0.01128 0.01168 0.01510 0.01692 0.01835 0.01876 0.01994 0.02068 0.02132 0.02148 0.02165 0.02202 0.02232 0.02260 0.02265 0.02292 0.02316 0.02376 0.02426 0.02478 0.02576 0.02656 0.02701 0.06312 0.06623 0.07327 0.07360 0.07409 0.07448 0.07479 0.07543 0.07595 0.07600 0.07639 0.07686 0.08516 0.15041 0.15314 0.15568 0.15630 0.15774 0.15913 0.15951 0.15979 0.15997 0.15998 0.16001 0.16002 0.16008 0.16014 0.16028 0.16046 0.16080 0.16105 0.16196 0.16285 0.16521 0.16795 0.18855 0.21015 0.22035 0.22876 0.22985 0.23372 0.23549 0.24063 0.24192 0.24830 0.24974 0.24986 0.25218 0.25928 0.26357 0.28318 0.30840 0.31328 0.32808 0.33088 0.34080 0.34150 0.34158 0.34192 0.34244 0.34262 0.34347 0.34357 0.34370 0.34434 0.34441 0.34472 0.34533 0.34831 0.35016 0.35197 0.35301 0.35394 0.35441 0.35510 0.35602 0.35847 0.36471 0.37246 0.37561 0.38510 0.38548 0.39420 0.41171 0.42964 0.43730 0.44219 0.45254 0.46066 0.46629 0.47214 0.47457 0.47645 0.48210 0.48596 0.50620 0.52743 0.54847 0.56119 0.60548 0.75289 0.89663</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.07633764D-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">0.00098860 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.65645 2.73698 2.36492 2.60212 2.79453 2.79364 2.58639 2.60816 2.82433 2.52461 2.60704 2.59150 2.78594 2.78413 2.66028 2.71765 2.72783 2.63127 2.06319 2.74203 2.71998 2.61996 2.06278 2.06811 2.08976 2.08935 2.07716 2.08891 2.07719 2.09074 2.68011 2.71031 2.06305 2.65472 2.06511 2.65719 2.06194 2.06527 2.07674 2.08200 2.08113 2.09075 2.07858 2.09092 2.09253 2.08962 2.07422 2.06258 2.10214 2.10589 2.07505 2.11945 2.09553 2.06815 2.07043 2.06411 2.16693 2.04528 1.94741 2.10998 2.11618 2.05692 2.12309 2.11798 2.04186 2.01210 2.15841 2.11132 2.26771 1.98322 2.03188 2.09475 2.10527 2.08316 2.14744 2.03004 2.10550 1.94199 1.94143 1.90804 1.89796 1.88671 1.88606 1.93913 1.90852 1.94356 1.88577 1.89770 1.88754 2.01793 2.20910 2.05528 2.11645 2.06612 2.10062 2.13511 1.91618 2.23050 2.08671 2.06675 2.12969 2.08656 2.04174 2.15486 2.10188 2.11254 2.06874 1.91298 1.91268 1.91192 1.90619 1.90492 1.91509 1.92867 1.90478 1.92793 1.90205 1.89206 1.90807 1.94002 1.90717 1.92289 1.88631 1.89944 1.90742 -2.12730 1.06986 0.16671 -3.02770 3.09976 -0.02638 -0.02611 3.13093 1.08270 -1.03639 -3.11786 -2.07434 2.08976 0.00829 -1.00290 -3.08290 1.11533 2.15417 0.07417 -2.01078 0.00691 -3.13464 -3.12354 0.01809 -0.00016 3.13357 3.13046 -0.01899 -0.10015 1.99148 -2.18978 3.05225 -1.13930 0.96263 -3.06372 0.08043 -3.03044 -2.98309 0.10203 0.02905 3.11416 2.01309 -0.07818 -2.17643 -1.00812 -3.09939 1.08555 -1.74154 2.46129 0.36546 1.27187 -0.80847 -2.90431 -2.95549 0.23214 3.13836 -0.02853 -0.01817 3.09812 -3.13452 0.00201 0.02207 -3.12459 -3.10309 -0.01544 0.06274 -3.13278 0.01625 3.12642 -3.06674 0.04342 3.07524 -0.04500 -0.04005 3.12289 0.00775 3.12710 -3.12883 -0.00949 -3.11089 0.03066 -0.01107 3.13048 3.10344 -0.02901 0.00876 -3.12370 -0.00245 -3.13666 3.12966 -0.00455 -0.00201 3.13239 -3.13521 -0.00081</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">0.000042 0.000007 0.005600 0.000989</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">-5.857340e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 16 16 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 18 18 8 14 15 17 20 22 7 11 18 23 24 16 9 12 10 25 11 13 13 26 27 28 29 30 31 32 33 17 19 34 21 36 21 35 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4057 1.4483 1.2515 1.377 1.4788 1.4783 1.3687 1.3802 1.4946 1.336 1.3796 1.3714 1.4743 1.4733 1.4078 1.4381 1.4435 1.3924 1.0918 1.451 1.4394 1.3864 1.0916 1.0944 1.1059 1.1056 1.0992 1.1054 1.0992 1.1064 1.4183 1.4342 1.0917 1.4048 1.0928 1.4061 1.0911 1.0929 1.099 1.1017 1.1013 1.1064 1.0999 1.1065 1.1073 1.1058 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 8 8 14 17 17 20 7 18 18 23 5 3 3 9 8 8 10 1 1 9 5 5 10 8 8 13 11 11 12 3 3 3 28 28 29 3 3 3 31 31 32 7 7 17 4 4 16 1 1 2 16 16 21 4 4 21 19 19 20 4 4 4 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">18 14 15 15 20 22 22 11 23 24 24 16 9 12 12 10 25 25 9 11 11 10 13 13 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 19 19 16 34 34 2 6 6 21 36 36 21 35 35 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">118.1769 120.4438 120.6587 118.8915 121.4357 120.0652 118.4962 118.6271 118.265 124.1558 117.1857 111.5783 120.8932 121.2484 117.8528 121.6442 121.3511 116.9898 115.2847 123.6679 120.9697 129.9305 113.6299 116.4184 120.0201 120.6229 119.3563 123.0393 116.313 120.6363 111.2681 111.236 109.3227 108.7452 108.1003 108.0634 111.1042 109.3504 111.358 108.0464 108.73 108.1482 115.6192 126.5722 117.759 121.2634 118.3799 120.3567 122.3326 109.7889 127.7981 119.5594 118.4163 122.0221 119.551 116.9831 123.4642 120.4288 121.0396 118.5303 109.6055 109.5885 109.5452 109.2164 109.1441 109.7265 110.5046 109.1358 110.4624 108.9793 108.4069 109.3241 111.155 109.2725 110.1737 108.0774 108.8299 109.2871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">18 18 10 10 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 20 20 22 22 17 17 22 22 17 17 17 20 20 20 11 7 7 23 23 24 24 18 18 18 24 24 24 18 18 18 23 23 23 5 5 3 3 12 12 3 3 9 9 8 8 25 25 1 1 9 9 5 5 10 10 8 8 26 26 7 7 19 19 7 7 17 17 16 16 36 36 4 4 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 18 18 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 22 22 22 22 22 22 7 11 11 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 16 16 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 11 2 6 9 12 9 12 28 29 30 28 29 30 31 32 33 31 32 33 16 34 16 34 21 35 21 35 38 39 40 38 39 40 16 10 13 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 17 19 10 25 10 25 13 26 13 26 1 11 1 11 5 13 5 13 12 27 12 27 11 27 11 27 4 34 4 34 21 36 21 36 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-121.8853 61.2984 9.5519 -173.4743 177.6033 -1.5116 -1.4961 179.389 62.0341 -59.3805 -178.6404 -118.8508 119.7346 0.4748 -57.4622 -176.6373 63.9038 123.4246 4.2495 -115.2093 0.396 -179.6017 -178.9658 1.0365 -0.0093 179.5406 179.3622 -1.0879 -5.7384 114.1036 -125.4652 174.8812 -65.2768 55.1544 -175.5381 4.6082 -173.6315 -170.9182 5.8456 1.6645 178.4283 115.3416 -4.4796 -124.7 -57.7608 -177.5821 62.1976 -99.7832 141.0217 20.9392 72.873 -46.3221 -166.4047 -169.3371 13.3004 179.8145 -1.6349 -1.0413 177.5093 -179.5946 0.1149 1.2644 -179.026 -177.7942 -0.8844 3.5949 -179.4953 0.9312 179.1305 -175.7112 2.488 176.1981 -2.5785 -2.2947 178.9286 0.4442 179.1697 -179.269 -0.5435 -178.2407 1.7569 -0.6342 179.3634 177.8142 -1.6623 0.5017 -178.9748 -0.1406 -179.7176 179.3163 -0.2607 -0.1149 179.4726 -179.6342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.7619"
                                 y3="-1.3728"
                                 z3="0.8121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4790"
                                 y3="-1.6506"
                                 z3="-1.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.0661"
                                 y3="0.5592"
                                 z3="-0.1172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.5450"
                                 y3="0.2375"
                                 z3="0.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.4567"
                                 y3="1.1445"
                                 z3="0.6011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.5028"
                                 y3="-3.1519"
                                 z3="0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.0456"
                                 y3="1.0140"
                                 z3="-0.4970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.6749" y3="0.7029" z3="0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8899"
                                 y3="-0.4138"
                                 z3="0.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5339"
                                 y3="-0.2424"
                                 z3="0.5244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9232"
                                 y3="0.9874"
                                 z3="0.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0840"
                                 y3="1.9618"
                                 z3="-0.0431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7081"
                                 y3="2.1041"
                                 z3="0.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.9665"
                                 y3="1.6431"
                                 z3="0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.6148"
                                 y3="-0.6794"
                                 z3="-0.6327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.4308"
                                 y3="1.1714"
                                 z3="-0.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2255"
                                 y3="0.0763"
                                 z3="-0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.2631"
                                 y3="-2.0281"
                                 z3="-0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.0135"
                                 y3="2.4256"
                                 z3="-0.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.1398"
                                 y3="1.4342"
                                 z3="0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3865"
                                 y3="2.5637"
                                 z3="-0.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.3644"
                                 y3="-0.9327"
                                 z3="0.4393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.1049"
                                 y3="-3.9605"
                                 z3="-1.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.7499"
                                 y3="-3.5933"
                                 z3="1.3806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3203"
                                 y3="-1.4052"
                                 z3="0.4550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.6645"
                                 y3="2.8495"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.2568"
                                 y3="3.0891"
                                 z3="0.0482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6856"
                                 y3="2.1162"
                                 z3="1.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.9768"
                                 y3="2.4010"
                                 z3="-0.5682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.9935"
                                 y3="1.2808"
                                 z3="0.3436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6778"
                                 y3="-1.4346"
                                 z3="0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.6264"
                                 y3="-0.5294"
                                 z3="-1.0265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0114"
                                 y3="-1.0728"
                                 z3="-1.4587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.8312"
                                 y3="-0.9276"
                                 z3="0.0715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.2109"
                                 y3="1.4767"
                                 z3="0.1951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4108"
                                 y3="3.3012"
                                 z3="-0.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.8590"
                                 y3="3.5368"
                                 z3="-0.3287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.9187"
                                 y3="-1.8210"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.4031"
                                 y3="-1.0377"
                                 z3="1.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.3687"
                                 y3="-0.7932"
                                 z3="0.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7209"
                                 y3="-4.9817"
                                 z3="-0.9611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.8748"
                                 y3="-3.5683"
                                 z3="-2.0325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.1900"
                                 y3="-3.9646"
                                 z3="-0.9007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.3627"
                                 y3="-4.6100"
                                 z3="1.4947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.8297"
                                 y3="-3.5927"
                                 z3="1.5568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.2726"
                                 y3="-2.9496"
                                 z3="2.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2141999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.315006 0.000000 4.808572 5.267946 0.000000 5.586771 5.602122 9.619842 0.000000 2.804694 3.601693 5.599987 4.213340 0.000000 2.324931 2.325815 6.693394 5.276657 4.336885 0.000000 3.267662 3.220046 6.140356 3.640152 1.252860 4.231800 0.000000 3.654135 4.254886 1.410381 8.233382 4.189613 5.684670 4.763970 0.000000 2.379005 3.264571 2.429572 7.466472 3.700004 4.373040 4.271738 1.394935 0.000000 1.398771 2.658625 3.678403 6.110107 2.427316 3.588342 3.045590 2.385120 1.377607 0.000000 2.397328 3.276991 4.199985 5.526837 1.400060 4.397416 2.173735 2.789604 2.415873 1.376751 0.000000 4.152478 4.676301 2.429300 7.823509 3.690465 6.246444 4.261214 1.394852 2.416057 2.753791 2.415925 0.000000 3.666156 4.264365 3.705023 6.525753 2.413118 5.703434 3.028593 2.415948 2.789803 2.384733 1.394920 1.394837 0.000000 6.044139 6.619662 1.449374 10.605404 6.453661 8.055317 7.076893 2.481971 3.703135 4.826431 5.089753 2.912165 4.284138 0.000000 5.110664 5.293257 1.449463 10.230087 6.458482 6.629746 6.873641 2.482002 2.909545 4.264223 5.089789 3.705201 4.858157 2.499676 0.000000 4.236420 4.213172 7.524580 2.355968 2.178455 4.745306 1.405343 6.135701 5.592318 4.293039 3.440387 5.578016 4.267136 8.427971 8.261665 0.000000 4.325728 4.332358 8.306086 1.340023 3.034509 4.223303 2.418135 6.929467 6.147026 4.802411 4.271983 6.585212 5.336738 9.328041 8.892846 1.383295 0.000000 1.397933 1.230602 5.459217 5.334542 3.380433 1.399250 3.316518 4.386892 3.155061 2.347861 3.174712 4.894086 4.401037 6.804238 5.528023 4.182571 4.084150 0.000000 5.497437 5.467535 8.298229 2.730134 3.039663 6.132401 2.422781 6.924314 6.597154 5.357802 4.277106 6.127278 4.766188 9.037513 9.172245 1.387265 2.392004 5.530279 0.000000 6.580887 6.584676 10.244520 1.340007 4.725685 6.521870 4.150372 8.845023 8.245584 6.898228 6.091663 8.241109 6.881288 11.109785 10.980845 2.745161 2.348062 6.426931 2.392153 0.000000 6.567077 6.551549 9.663687 2.363215 4.263676 6.915115 3.691210 8.279294 7.884921 6.597151 5.579393 7.497517 6.124000 10.404489 10.521001 2.401741 2.753511 6.535151 1.391709 1.387577 0.000000 6.153391 6.188794 10.551341 1.460195 5.331647 5.361235 4.828906 9.193718 8.271054 6.933275 6.574263 8.943506 7.702867 11.622014 11.034318 3.689082 2.411471 5.782854 4.190329 2.411112 3.695118 0.000000 3.688712 2.833598 7.704420 5.553356 5.400938 1.455918 5.004259 6.768403 5.520130 4.819836 5.543861 7.322004 6.787724 9.110140 7.488980 5.348960 4.669683 2.475020 6.693038 6.822253 7.345667 5.430966 0.000000 2.745788 3.660982 7.301542 5.533928 4.810440 1.459376 4.983978 6.306170 4.941172 4.144557 4.969624 6.898177 6.328520 8.594884 7.283790 5.330930 4.646534 2.521818 6.680247 6.807991 7.333950 5.409108 2.472625 0.000000 2.583405 3.440033 2.689628 8.041302 4.559391 4.226532 5.081330 2.173053 1.085683 2.132638 3.386973 3.411837 3.875033 4.043359 2.640948 6.349345 6.729012 3.214223 7.454764 8.933595 8.697216 8.697558 5.323823 4.712860 0.000000 5.238333 5.640680 2.689917 8.624978 4.545685 7.312101 5.059870 2.173730 3.412554 3.839576 3.387365 1.086248 2.134112 2.646546 4.047588 6.322221 7.431215 5.946604 6.693155 8.922920 8.056124 9.815288 8.348814 7.984103 4.330993 0.000000 4.553792 5.036935 4.575863 6.465322 2.650141 6.484412 3.147114 3.397268 3.876813 3.376750 2.160939 2.148907 1.087049 4.929750 5.801498 4.172687 5.401336 5.225602 4.347806 6.607215 5.675455 7.756811 7.513710 7.103281 4.962081 2.441415 0.000000 6.045160 6.946918 2.112973 10.452826 6.244644 8.209178 7.021571 2.694772 3.858191 4.818327 4.950860 2.874636 4.109595 1.095926 3.327125 8.305872 9.220287 6.985062 8.850229 10.905729 10.181294 11.486169 9.376305 8.605722 4.301858 2.591822 4.671083 0.000000 6.583462 6.888553 2.103569 10.765051 6.658527 8.553140 7.158417 2.929650 4.277733 5.284004 5.340562 2.972695 4.336636 1.095031 3.102268 8.500671 9.506522 7.233681 8.991411 11.175032 10.369513 11.863871 9.531030 9.218348 4.753008 2.373266 4.809556 1.785189 0.000000 6.789251 7.369956 2.109008 11.587413 7.455895 8.715131 8.087331 3.380068 4.439738 5.670984 6.077918 3.987165 5.353149 1.095789 2.587732 9.448247 10.296598 7.528888 10.101858 12.138110 11.467370 12.554937 9.745053 9.208282 4.551857 3.732134 6.022204 1.758200 1.766326 0.000000 4.959664 5.451516 2.103552 10.358667 6.669373 6.416403 7.185280 2.930724 2.975273 4.327562 5.342591 4.278272 5.318023 3.091884 1.094929 8.530442 9.032583 5.467809 9.528061 11.192172 10.837033 11.057189 7.335961 6.889923 2.376366 4.753546 6.326221 3.692288 3.915101 3.023088 0.000000 6.203558 6.264436 2.108652 11.257977 7.457971 7.666868 7.843599 3.379443 3.984386 5.331155 6.077098 4.440918 5.698889 2.591182 1.095862 9.242573 9.920466 6.575741 10.100332 11.976351 11.465462 12.086791 8.458463 8.342147 3.727219 4.555307 6.563621 3.564895 3.036324 2.299731 1.766726 0.000000 4.827503 4.569092 2.113300 9.776908 6.249745 6.073807 6.478183 2.694455 2.866015 4.088430 4.949986 3.863624 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6.954038 8.476748 7.079216 4.656078 8.540393 8.449776 9.482186 5.551657 6.178024 7.265372 2.509466 3.713290 3.081154 0.000000 3.492696 4.272645 8.221472 4.905009 5.023898 2.083819 5.104370 7.139969 5.816471 4.858412 5.462510 7.586606 6.854713 9.485555 8.288655 5.155504 4.234905 3.215709 6.447071 6.207441 6.906292 4.562731 2.719785 1.094082 5.702773 8.663304 7.513242 9.445685 10.068838 10.152424 7.935850 9.357504 7.889473 3.211211 6.837248 7.263000 7.972549 3.893288 4.392962 5.547174 3.081976 3.714230 2.511460 1.786294 0.000000 2.295984 3.891436 6.769495 5.687710 4.371244 2.132139 4.813029 5.758017 4.423027 3.625430 4.451078 6.330480 5.779660 7.976700 6.884911 5.253656 4.744949 2.661923 6.550678 6.873710 7.275820 5.729292 3.420931 1.091510 4.251116 7.408541 6.565391 7.878350 8.655604 8.593843 6.446718 7.960197 6.652992 3.852043 7.652929 7.165815 8.313417 5.237750 5.507397 6.796184 3.719417 4.242972 3.720423 1.777126 1.776865 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3896636 0.1358486 0.1063953</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-14.12525 -14.09886 -10.13005 -10.11753 -10.11572 -10.10383 -10.09097 -10.08035 -10.07880 -10.05708 -10.03060 -10.02448 -10.01342 -10.01219 -10.00206 -9.99736 -9.99693 -9.98921 -9.98815 -1.13446 -1.12007 -1.11522 -1.03435 -0.95642 -0.95256 -0.94584 -0.90631 -0.88248 -0.84462 -0.82562 -0.78844 -0.77711 -0.75201 -0.74851 -0.74263 -0.73137 -0.72242 -0.67994 -0.66579 -0.65059 -0.63884 -0.63673 -0.60934 -0.60418 -0.59204 -0.57871 -0.57493 -0.56868 -0.55574 -0.54531 -0.53668 -0.52623 -0.52396 -0.51839 -0.51485 -0.50519 -0.50043 -0.49923 -0.49160 -0.48646 -0.47748 -0.47093 -0.45868 -0.45587 -0.45260 -0.45254 -0.44204 -0.43952 -0.43240 -0.43008 -0.42675 -0.41976 -0.41093 -0.40593 -0.40303 -0.35151 -0.34189 -0.32005 -0.31361 -0.31275 -0.29417 -0.24705</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.24689 -0.22788 -0.21042 -0.12680 -0.11109 -0.09272 -0.08761 -0.08300 -0.05583 -0.04805 -0.02616 -0.01954 -0.01637 -0.00563 0.00070 0.00395 0.00800 0.01058 0.01522 0.02014 0.02143 0.02375 0.02878 0.03567 0.04194 0.05408 0.05536 0.06358 0.06631 0.06924 0.07196 0.07882 0.08248 0.08409 0.08816 0.08980 0.09734 0.10299 0.10731 0.11506 0.11633 0.11899 0.12343 0.12918 0.13423 0.13723 0.14199 0.14734 0.15150 0.15497 0.16094 0.16343 0.16666 0.17438 0.18106 0.18196 0.19289 0.19676 0.20339 0.20723 0.20854 0.20927 0.21803 0.21992 0.23156 0.23596 0.23806 0.24005 0.24555 0.24954 0.25569 0.25713 0.26398 0.26900 0.27530 0.27953 0.27976 0.28875 0.29218 0.29595 0.31369 0.32039 0.32353 0.32734 0.32844 0.33119 0.35188 0.35643 0.36735 0.37388 0.37627 0.39231 0.39513 0.41313 0.42077 0.42569 0.43979 0.44975 0.45312 0.46611 0.47663 0.48193 0.49979 0.50999 0.51857 0.52503 0.53579 0.54593 0.55122 0.56133 0.57305 0.58202 0.59000 0.62798 0.63104 0.64799 0.66432 0.67018 0.69250 0.69971 0.70982 0.72576 0.73980 0.76072 0.76662 0.78093 0.78687 0.80017 0.80526 0.81719 0.82567 0.82965 0.84241 0.84970 0.86436 0.87275 0.89301 0.90478 0.91725 0.92832 0.94259 0.94478 0.95444 0.96412 0.96450 0.97304 0.97965 0.99569 1.00884 1.02206 1.02898 1.03784 1.04341 1.05233 1.06066 1.06784 1.07582 1.08480 1.14078 1.14899 1.16804 1.19702 1.20532 1.21354 1.26635 1.28782 1.32799 1.35355 1.39038 1.40421 1.46993 1.63597 1.71549 22.16536 22.22444 22.29251 22.34050 22.38953 22.43188 22.44591 22.46074 22.47516 22.49273 22.49518 22.50300 22.51567 22.58504 22.59100 22.63538 22.73383 31.27768 31.33449 31.40798 31.41178 31.48245 41.46968 41.48947</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">11.5262</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">78.6657 -14.7536 -63.9121 -1.0996 -3.2094 -5.7687</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-221.4893 20.7681 6.5547 -61.9335 77.7772 6.4248 -11.5868 -1.7184 -8.0549 9.7097</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5183.9025 -2649.4914 -495.4115 -163.5359 -161.0564 -156.8339 -31.8375 11.7284 -1.6212 -1695.7445 -1686.9358 -609.7687 -13.7378 37.8398 -7.4346</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.961217"
                                 y3="-1.557102"
                                 z3="0.175965">
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                              </property>
                           </atom>
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                                 id="a2"
                                 x3="-0.022721"
                                 y3="-1.224522"
                                 z3="-1.950989">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.298914"
                                 y3="0.520684"
                                 z3="0.073602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.835913"
                                 y3="0.292817"
                                 z3="0.649835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.283814"
                                 y3="1.300879"
                                 z3="0.120317">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.673106"
                                 y3="-3.010444"
                                 z3="-0.558891">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.184613"
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                              </property>
                           </atom>
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                                 id="a12"
                                 x3="3.316794"
                                 y3="1.971731"
                                 z3="-0.014033">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.935421"
                                 y3="2.089855"
                                 z3="-0.018834">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.179953"
                                 y3="1.704772"
                                 z3="-0.01895">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.821235"
                                 z3="0.162058">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.514053"
                                 y3="-0.059325"
                                 z3="0.693481">
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                              </property>
                           </atom>
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                                 x3="0.032946"
                                 y3="-1.881628"
                                 z3="-0.887379">
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                           </atom>
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                                 id="a19"
                                 x3="-2.906218"
                                 y3="2.115257"
                                 z3="-0.236555">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-5.237116"
                                 y3="1.525903"
                                 z3="0.177158">
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                                 id="a21"
                                 x3="-4.271432"
                                 y3="2.444721"
                                 z3="-0.270515">
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                           </atom>
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                                 id="a22"
                                 x3="-5.880978"
                                 y3="-0.660037"
                                 z3="1.133213">
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                                 y3="-3.626461"
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                                 id="a24"
                                 x3="-0.519416"
                                 y3="-3.742044"
                                 z3="0.710659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
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                                 y3="-1.495708"
                                 z3="0.111504">
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                              </property>
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                                 id="a26"
                                 x3="3.931101"
                                 y3="2.872819"
                                 z3="-0.061005">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="1.460057"
                                 y3="3.074754"
                                 z3="-0.060165">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a28"
                                 x3="6.028766"
                                 y3="2.385329"
                                 z3="0.839475">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.99896"
                                 y3="2.266513"
                                 z3="-0.953891">
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                              </property>
                           </atom>
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                                 x3="7.229539"
                                 y3="1.378335"
                                 z3="-0.015223">
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                                 y3="-1.35689"
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                                 x3="5.671473"
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                                 z3="-0.726844">
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                                 y3="-1.050035"
                                 z3="1.070669">
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                                 z3="0.16761">
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                                 id="a36"
                                 x3="-2.134779"
                                 y3="2.8049"
                                 z3="-0.587989">
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                                 y3="3.412866"
                                 z3="-0.649555">
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                           </atom>
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                                 id="a38"
                                 x3="-5.413778"
                                 y3="-1.621528"
                                 z3="1.388114">
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                                 z3="-1.228518">
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                        </atomArray>
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                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2141999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.366998 0.000000 4.810747 5.955209 0.000000 6.103562 5.677449 10.153753 0.000000 3.117893 3.276603 5.637175 4.692354 0.000000 2.307212 2.355940 6.966630 5.449910 4.381823 0.000000 2.864716 2.991622 6.490942 3.666218 1.335965 3.497274 0.000000 3.711100 4.820711 1.376984 8.793565 4.261480 5.923767 5.131912 0.000000 2.363667 3.778267 2.449030 7.957150 3.792697 4.560234 4.332338 1.438116 0.000000 1.405733 2.793887 3.724512 6.569760 2.564853 3.607722 2.953044 2.471460 1.392408 0.000000 2.518556 3.152478 4.270633 5.953644 1.379588 4.369176 2.335408 2.893709 2.474592 1.451020 0.000000 4.247059 5.012005 2.458052 8.350216 3.665034 6.406110 4.801466 1.443506 2.468125 2.844581 2.483930 0.000000 3.779857 4.307278 3.712671 7.037573 2.359418 5.754053 3.595812 2.451205 2.810060 2.456758 1.439352 1.386423 0.000000 6.157354 7.126479 1.478803 11.126104 6.477870 8.336019 7.498602 2.479211 3.807709 4.950381 5.184047 2.875581 4.261964 0.000000 5.006016 6.313352 1.478332 10.817328 6.550079 6.977607 7.192817 2.481449 2.869637 4.261630 5.178231 3.817209 4.932238 2.546532 0.000000 4.207195 3.907292 7.807380 2.428870 2.269347 4.334087 1.407758 6.435082 5.719591 4.345983 3.558728 5.933523 4.618477 8.728055 8.574487 0.000000 4.747547 4.532142 8.853760 1.368657 3.551496 4.283517 2.391607 7.506063 6.618696 5.235455 4.719774 7.161442 5.901114 9.878935 9.472545 1.418251 0.000000 1.448346 1.251460 5.867283 5.549508 3.353229 1.371364 2.803493 4.751387 3.481231 2.448787 3.159587 5.137584 4.488481 7.169528 6.066203 3.886674 4.289652 0.000000 5.349154 4.733705 8.364392 2.798339 2.769038 5.600313 2.538671 6.994005 6.518981 5.215482 4.133272 6.228643 4.846599 9.098041 9.303630 1.434233 2.441975 5.003734 0.000000 6.922735 6.267676 10.584382 1.380178 4.958737 6.476913 4.226309 9.207830 8.540819 7.165801 6.314633 8.567655 7.197343 11.420154 11.394325 2.824735 2.397600 6.365381 2.439587 0.000000 6.602616 5.859938 9.767899 2.407566 4.166799 6.541401 3.785496 8.398171 7.906057 6.583192 5.535746 7.607278 6.222081 10.480565 10.703870 2.453258 2.788038 6.133962 1.404816 1.406124 0.000000 6.966828 6.644556 11.291894 1.494572 6.016593 5.958990 4.868681 9.958222 9.006796 7.637264 7.198848 9.635424 8.365717 12.344466 11.834826 3.797454 2.481240 6.367855 4.292752 2.471221 3.768370 0.000000 3.686582 2.855679 8.157260 5.599119 5.362158 1.474254 4.413144 7.135459 5.814537 4.879048 5.509874 7.567990 6.864929 9.500784 8.140612 4.927142 4.680365 2.443124 6.059146 6.592237 6.793321 5.933186 0.000000 2.692980 3.697159 7.240833 5.908972 5.082822 1.473301 4.149334 6.297534 4.884052 4.088566 4.997501 6.920181 6.369414 8.664968 7.085613 5.005681 4.746638 2.513956 6.395468 7.091727 7.301807 6.198683 2.515696 0.000000 2.507083 4.062464 2.724741 8.510131 4.678405 4.458924 5.003132 2.212240 1.091795 2.123833 3.443279 3.472949 3.901042 4.197824 2.537901 6.406823 7.150740 3.596874 7.333113 9.213642 8.692059 9.440428 5.688689 4.614573 0.000000 5.338592 5.999412 2.724256 9.166364 4.502153 7.487282 5.723380 2.209191 3.467573 3.936031 3.461348 1.091576 2.144189 2.534450 4.197981 6.754442 8.037228 6.203489 6.881398 9.269688 8.216368 10.496862 8.622959 8.009929 4.396526 0.000000 4.664621 4.925203 4.612807 6.919720 2.494051 6.467514 3.826990 3.451319 3.903944 3.435900 2.160081 2.160153 1.094397 4.914871 5.920753 4.561772 5.927243 5.223663 4.473936 6.878037 5.769849 8.322476 7.494324 7.140113 4.994526 2.479281 0.000000 6.454693 7.578800 2.143862 11.065976 6.445299 8.716930 7.516892 2.822785 4.189958 5.194740 5.237927 2.873035 4.192788 1.105852 3.279388 8.688022 9.852058 7.559021 9.003594 11.318011 10.360003 12.296444 9.955692 8.968834 4.707066 2.334247 4.707203 0.000000 6.424598 7.031513 2.143297 11.129326 6.446675 8.515795 7.547329 2.804626 4.155142 5.158072 5.217262 2.857314 4.173474 1.105634 3.284348 8.704218 9.930800 7.266693 8.935303 11.317119 10.294645 12.411834 9.578393 9.020128 4.658500 2.332573 4.696130 1.797545 0.000000 6.924247 7.944642 2.114418 12.132427 7.514974 9.055868 8.485282 3.376385 4.562841 5.815675 6.193630 3.957485 5.341718 1.099184 2.569679 9.748673 10.862500 7.948520 10.164920 12.469013 11.553124 13.317639 10.206779 9.316194 4.736559 3.621501 6.013882 1.785049 1.784456 0.000000 4.698390 6.356204 2.141072 10.544236 6.498254 6.659838 7.003098 2.793068 2.826120 4.137798 5.176953 4.162246 5.125294 3.305040 1.105404 8.400592 9.183966 5.895127 9.252122 11.220419 10.634648 11.472499 7.909558 6.549665 2.314127 4.674140 6.148257 3.777031 4.170597 3.377074 0.000000 6.102486 7.373631 2.114372 11.892439 7.564722 8.051312 8.258414 3.377404 3.950576 5.342125 6.188455 4.571759 5.801069 2.571417 1.099201 9.631530 10.550954 7.155361 10.319180 12.446908 11.722672 12.919039 9.193254 8.124517 3.624897 4.736128 6.724768 3.312375 3.362192 2.122054 1.784091 0.000000 4.797572 5.828063 2.144962 10.736983 6.607834 6.539619 7.157985 2.839909 2.895664 4.216991 5.261353 4.201499 5.184393 3.257676 1.106371 8.537569 9.395815 5.658533 9.295989 11.339154 10.682470 11.726815 7.572677 6.761651 2.359567 4.692777 6.205694 4.143595 3.722050 3.293024 1.797610 1.786025 0.000000 4.338030 4.426797 8.752092 2.117898 3.904731 3.627023 2.599589 7.454277 6.417256 5.076662 4.856034 7.312443 6.161753 9.887348 9.213749 2.183638 1.091717 3.914579 3.442132 3.371934 3.879303 2.657346 4.088546 3.853547 6.802593 8.263349 6.364511 9.899957 10.034933 10.814939 8.828627 10.299294 9.111942 0.000000 7.978145 7.261228 11.671277 2.112356 6.040877 7.398909 5.312829 10.294574 9.630514 8.253744 7.401153 9.631029 8.254910 12.490790 12.485173 3.914176 3.359066 7.373219 3.448989 1.091132 2.204493 2.610788 7.392737 7.983410 10.293934 10.306910 7.888716 12.373967 12.371120 13.544697 12.306298 13.538016 12.423277 4.227403 0.000000 5.403321 4.749190 7.804815 3.890874 2.487940 5.996295 2.798362 6.462860 6.188287 4.995153 3.738476 5.544659 4.171541 8.406476 8.858639 2.177836 3.427587 5.172254 1.092809 3.441770 2.189932 5.385381 6.537814 6.867194 7.096570 6.089107 3.643387 8.298021 8.159746 9.489657 8.911946 9.829397 8.884050 4.343089 4.377146 0.000000 7.510054 6.650269 10.345983 3.387471 4.873791 7.533419 4.705077 8.996680 8.636254 7.363726 6.209021 8.080032 6.705793 10.940764 11.370104 3.453991 3.880348 7.044773 2.179732 2.153966 1.092893 4.624571 7.742552 8.352328 9.480415 8.576617 6.106220 10.789760 10.673304 12.028079 11.370751 12.357567 11.365384 4.971209 2.530276 2.547826 0.000000 6.489531 6.353795 11.003581 2.131596 6.038568 5.309791 4.780240 9.711131 8.651272 7.321220 7.086114 9.544654 8.352520 12.143257 11.420849 3.973019 2.555767 5.908665 4.784451 3.376973 4.537663 1.098962 5.293900 5.376831 8.972669 10.470237 8.449982 12.136215 12.282200 13.069889 10.991821 12.506818 11.286760 2.257363 3.675282 5.852357 5.490548 0.000000 7.676226 7.556880 11.858293 2.133471 6.565192 6.841810 5.491704 10.528045 9.634679 8.281465 7.774055 10.147164 8.869241 12.866623 12.439012 4.390959 3.159949 7.224871 4.766684 2.803247 4.116094 1.101745 6.930180 6.943077 10.101193 10.965856 8.759847 12.732561 12.971131 13.849814 12.032084 13.507426 12.411524 3.360033 2.713875 5.840601 4.865812 1.794040 0.000000 7.626910 7.003329 12.005317 2.132576 6.693348 6.408446 5.565008 10.666032 9.701463 8.323285 7.887116 10.335695 9.051859 13.059737 12.542364 4.447933 3.225285 6.856014 4.775499 2.732719 4.073057 1.101286 6.136075 6.781614 10.120123 11.193847 8.986363 13.066261 13.063376 14.035676 12.231749 13.634832 12.361186 3.460841 2.573707 5.847828 4.793976 1.792862 1.801597 0.000000 4.248057 3.592712 8.478245 6.642632 6.314438 2.130768 5.424846 7.587310 6.230259 5.487013 6.304875 8.184024 7.622439 9.863208 8.275913 6.015616 5.744813 3.148081 7.159095 7.666247 7.896695 6.862347 1.106377 2.787155 5.918547 9.240706 8.334204 10.395516 9.977151 10.476351 8.026906 9.282010 7.618936 5.081118 8.436293 7.609931 8.840906 6.144875 7.847597 7.025889 0.000000 3.913087 2.376849 8.083577 5.633963 5.176910 2.108655 4.373658 7.038643 5.828840 4.881085 5.356241 7.358024 6.623546 9.347983 8.179814 4.819396 4.773461 2.491492 5.758322 6.438319 6.492512 6.139569 1.099937 3.436341 5.815849 8.365650 7.183612 9.845195 9.299287 10.084127 8.094127 9.225168 7.560618 4.418047 7.239002 6.137160 7.352202 5.672499 7.184983 6.239883 1.795967 0.000000 4.370876 3.637844 9.031024 4.981646 5.680924 2.130311 4.559241 7.945041 6.630648 5.577640 6.052736 8.277381 7.451175 10.364100 9.068614 4.794963 4.245304 3.203384 5.932549 6.055872 6.471422 5.094850 1.106470 2.819027 6.568641 9.331874 7.986891 10.745172 10.455070 11.110611 8.778149 10.135942 8.563934 3.592830 6.758961 6.574202 7.445856 4.402220 6.098319 5.234218 1.794838 1.799891 0.000000 3.212288 4.249360 7.318762 6.992006 5.965297 2.138763 5.144196 6.543645 5.108713 4.580531 5.689599 7.358395 6.987175 8.784211 6.941225 6.072365 5.846264 3.120467 7.443075 8.176682 8.375906 7.223092 2.910861 1.107321 4.606100 8.438871 7.847907 9.173141 9.189074 9.323928 6.371219 7.922620 6.533659 4.949060 9.057731 7.861113 9.416109 6.356816 7.972094 7.759991 2.750953 3.850913 3.369730 0.000000 3.644700 4.409907 8.280675 5.511871 5.603133 2.113952 4.492908 7.293241 5.903724 5.006049 5.743949 7.819870 7.153526 9.687485 8.159805 5.079222 4.510838 3.319918 6.485506 6.792218 7.212177 5.552055 2.688476 1.105777 5.690934 8.904544 7.832341 9.938745 10.039996 10.364084 7.589534 9.196936 7.862039 3.499134 7.588982 7.110985 8.289668 4.626358 6.268766 6.111205 2.983282 3.713443 2.542064 1.791313 0.000000 2.258894 3.898715 6.623596 5.896555 4.597770 2.119152 3.778241 5.669865 4.307295 3.534301 4.432086 6.271111 5.752028 8.020961 6.536260 4.766876 4.648113 2.653130 6.165436 7.043494 7.159562 6.301811 3.432983 1.097631 4.115809 7.344776 6.534146 8.223757 8.453899 8.691111 5.919521 7.571756 6.372359 3.796400 7.984703 6.574105 8.204606 5.536524 6.930051 7.025728 3.821975 4.219309 3.728158 1.793192 1.797035 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4088703 0.1228334 0.1002615</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= 269 269 271 271 271 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14628 LenP2D= 44822.</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= 284 RedAO= T EigKep= 3.55D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 271 271 271 271 271 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">-1083.06608464657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.03602594994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030058696636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.00750594958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028520000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.06300274455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.944503205031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.06318437947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181634922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.32015883167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.743025547799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.84172251078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.521563679100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.51304314084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.328679369935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.22287070834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.709827567497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.44624943297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223378724636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.54794587023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.898303562745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.37824230397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169703566255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.40508772966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.026845425681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.70574141600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.699346313653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.46688613026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.761144714256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.62535771816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.841528412094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.45571406628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.830356348119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.63729882871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.818415237573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.44726753816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.809968709453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.46968511873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022417580568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.65144891762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.818236201116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.70795768015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056508762537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.70959677614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001639095989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.67228424302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037312533123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.67509959228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002815349258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.67390049793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001199094351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.76111467772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087214179799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.80433120161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043216523885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.85822177531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053890573702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.21680143194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358579656633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47195496471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255153532763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.46074823200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011206732709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47092770369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010179471694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47100091668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073212988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47114216427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141247587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47189236280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000750198530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.69760339240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.774288970400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47265008712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.775046694721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47284821974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198132624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.72146619733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.751382022413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47309648913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.751630291797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47157722758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001519261542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47335736741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001780139830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.85953102719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.613826340221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47346059567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.613929568474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47158159671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001878998955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.80468950074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.666892095969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47343210783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.668742607083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47266293919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000769168633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.81533307023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.657329868959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47353955561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.658206485373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47214400285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001395552753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.82123861880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.650905384051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47354782850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652309209692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47234459167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001203236821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47224788137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096710307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.45264864431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019599237058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47292590137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020277257060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47354220037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616299001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47353667273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005527635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47343029904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106373697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47332215930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108139733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47336003598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037876671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47334915411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010881865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47341231921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063165101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47353707864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124759430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47354902650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011947857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47354649879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002527709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47354986920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003370411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47355142390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001554698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47355152374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47355152423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47355152422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47355152421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1083.47355152</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">74</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.080112260916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.612760413610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.395308140862e+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=830769123.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264018 IEndB=      264018 NGot=   939524096 MDV=   120329394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329394 LenY=   120248297</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=  40470 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">-4.47978966e+00 4.10097132e-01 5.72105414e-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">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011342824 -0.010407104 0.019810341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006460074 0.012303363 -0.033477424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011888819 0.000806444 0.001091170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011741081 -0.015330674 -0.002755199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014203912 0.004918032 0.038485798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014567881 0.027479621 0.004912975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028254320 -0.007097891 -0.037349433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043642976 -0.005380511 -0.004738716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014096 -0.010982774 -0.000397873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007409743 -0.013952462 0.001203718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022137841 0.016380174 0.005755746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010597417 0.021584807 0.002514097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006397437 0.011078154 0.002413474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958634 0.005832804 -0.001676673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013583 -0.005855377 0.000778293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006770621 -0.005886016 -0.007129046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020557098 -0.011959561 -0.001622566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021833844 -0.036869175 0.008177469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623074 0.024414333 -0.005065407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019655916 0.025481730 -0.000557823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005700517 0.007091768 -0.000157677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006363664 -0.009872164 0.003836529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916851 0.001174747 -0.000990642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895967 0.000011066 -0.000938406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217326 -0.004033966 0.000256944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397037 0.002050183 -0.001781185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003550847 0.004182401 -0.000178201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003051340 0.003787767 0.004417903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057580 0.010042046 -0.004802458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117048 -0.003815329 -0.000551303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002240165 -0.010842976 0.004507128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003820324 0.003060162 -0.000377944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004955544 -0.002783965 -0.003151853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738604 -0.004451164 -0.000006313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354672 -0.000073955 0.000391130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004597196 0.002510351 -0.001431629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003908243 0.003288318 0.000395814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294577 -0.004439513 -0.000233843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003841301 -0.005513901 0.005771413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004363107 -0.001142318 0.000123265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177673 -0.008887613 -0.002113990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166805 0.003642587 -0.002464594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009986060 -0.004028346 -0.001212131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556359 -0.008157032 0.004753755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053294 -0.003322767 0.005363646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388916 0.003965698 0.000201723</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043642976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011125442</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">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">-1083.55365001020</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55394966390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299653707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403230421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082640308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55402476148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007542732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403350530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008743816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403300368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000501620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403371230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000708625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403374531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403374667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403374678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55403374675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1083.55403375</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.078415430827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.539914068082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.360615428505e+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=830769123.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264018 IEndB=      264018 NGot=   939524096 MDV=   120329394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329394 LenY=   120248297</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=  40470 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">
                  <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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.893789 -18.825504 -14.237737 -14.150314 -14.138463 -14.128164 -14.125229 -10.128036 -10.094362 -10.091493 -10.076892 -10.076806 -10.076304 -10.066880 -10.056687 -10.050085 -10.039478 -10.028810 -10.028512 -10.012966 -10.011764 -10.009871 -10.008378 -10.006901 -1.097110 -1.070150 -1.033994 -1.019440 -0.986659 -0.950551 -0.903851 -0.878396 -0.859779 -0.821042 -0.797346 -0.793024 -0.767419 -0.762415 -0.742970 -0.729444 -0.720133 -0.714788 -0.674006 -0.656520 -0.640664 -0.624369 -0.600711 -0.594848 -0.573749 -0.568848 -0.568313 -0.560639 -0.556833 -0.543743 -0.540007 -0.522286 -0.516583 -0.511466 -0.504271 -0.499876 -0.496123 -0.493898 -0.491597 -0.479045 -0.468114 -0.467521 -0.465667 -0.462157 -0.455492 -0.451217 -0.444567 -0.443257 -0.440508 -0.435325 -0.428429 -0.425418 -0.414499 -0.404288 -0.399855 -0.388014 -0.356997 -0.343516 -0.323334 -0.307841 -0.292087 -0.283752 -0.278380 -0.229572 -0.211150 -0.162233 -0.136464 -0.103896 -0.085469 -0.074449 -0.049405 -0.036802 -0.034490 -0.029690 -0.026962 -0.010607 -0.005761 0.002257 0.004569 0.005885 0.006863 0.008837 0.012476 0.020099 0.028915 0.032146 0.035972 0.042149 0.042994 0.048270 0.054495 0.056687 0.063511 0.069650 0.072715 0.082454 0.088479 0.090357 0.090662 0.092948 0.096510 0.101245 0.106175 0.117917 0.119557 0.121666 0.122565 0.134689 0.136998 0.137752 0.147043 0.149024 0.155044 0.159937 0.170029 0.171804 0.179047 0.183371 0.195006 0.196911 0.200420 0.204021 0.208164 0.213299 0.216093 0.223231 0.224774 0.230174 0.233529 0.236574 0.243353 0.245348 0.248016 0.251426 0.253172 0.258956 0.262556 0.269973 0.281605 0.285484 0.287462 0.291960 0.295700 0.299490 0.309195 0.309779 0.320198 0.327554 0.333432 0.339480 0.347949 0.354848 0.368295 0.375055 0.383886 0.390486 0.407784 0.415109 0.421674 0.429568 0.437082 0.458733 0.472122 0.478918 0.480383 0.495633 0.499358 0.501378 0.510466 0.530608 0.545913 0.560657 0.564075 0.569397 0.571084 0.581506 0.607506 0.612534 0.652933 0.659226 0.696222 0.705381 0.714788 0.730035 0.737031 0.746319 0.762211 0.785266 0.790961 0.807036 0.822223 0.827076 0.831698 0.832563 0.844685 0.846608 0.869916 0.883585 0.886050 0.897128 0.916044 0.927181 0.928485 0.938150 0.944293 0.955973 0.966634 0.969098 0.979782 0.999126 1.003338 1.012187 1.017770 1.023871 1.027031 1.035498 1.050098 1.057869 1.065599 1.076286 1.093901 1.136940 1.163214 1.171493 1.210593 1.226128 1.248564 1.261142 1.313469 1.355915 1.366436 1.410966 1.449643 1.494315 1.644438 1.716239 22.171119 22.189187 22.314440 22.361237 22.398869 22.426516 22.443457 22.450954 22.456503 22.473181 22.489522 22.490608 22.517804 22.549031 22.584579 22.630015 22.673986 31.295667 31.400143 31.411392 31.437905 31.498479 41.475822 41.488186</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.114884 29.116970 22.045982 22.046938 22.045140 22.045473 22.046955 15.959011 15.953939 15.955529 15.956124 15.956585 15.954072 15.956625 15.954749 15.954470 15.953388 15.957207 15.957237 15.953770 15.957751 15.957454 15.952522 15.954105 2.427602 1.925363 2.082302 2.698803 1.861410 2.047257 1.693269 1.615941 1.689271 1.729064 1.639000 1.664185 1.626077 1.592426 1.505660 1.694202 1.662204 1.547677 1.759121 1.632261 1.535584 1.329922 1.488579 1.562647 1.528387 1.374236 1.225667 1.419314 1.469188 1.320781 1.429523 1.042695 1.237229 1.617311 1.231133 1.372227 1.402996 1.270264 1.245843 1.647065 1.455092 1.325723 1.005119 1.406246 1.576756 1.447907 1.271568 1.030948 1.456355 1.602689 1.386096 1.489913 1.634593 1.683721 1.357523 1.325843 2.095593 1.450078 1.849768 2.246413 1.925900 1.723391 1.909917 1.669045 1.748819 1.711839 1.507617 1.841620 2.367782 1.551078 1.873940 1.257753 2.084423 1.545017 1.639343 1.248656 1.324162 1.332724 1.589902 1.437132 1.455454 1.445482 1.416018 1.325715 1.174413 1.481262 1.267893 1.437440 1.485645 0.684422 1.281271 1.652995 1.267832 1.502655 1.098003 1.655944 1.369214 1.419666 1.440867 1.670700 1.585629 1.543928 1.467538 1.820625 1.519509 1.481010 1.407611 1.604168 1.595401 1.525527 1.898275 1.489662 1.816729 1.330709 1.663641 1.798234 1.607764 1.860431 1.897163 1.609779 1.968297 1.572935 1.866997 2.360975 1.534378 1.388560 1.540216 1.341597 1.505570 1.633394 1.645579 1.540349 1.487539 1.518497 1.964419 1.737612 1.685904 1.695897 2.223470 1.963836 2.218724 2.146598 1.960614 2.075444 2.042997 1.908570 2.162382 1.949612 2.363783 2.223283 1.807850 2.186879 1.986569 1.941896 1.933548 1.895475 2.313703 2.567419 2.523078 2.031785 2.447837 2.239834 2.360974 2.403347 2.505485 2.470135 2.329160 2.317319 2.594573 2.109430 2.445466 2.289628 2.106856 2.258515 2.160869 2.384954 2.282084 2.345103 2.320438 2.387713 2.466359 2.627679 2.650644 2.487123 2.951289 2.983721 2.669507 2.734678 2.807156 2.883889 2.807586 2.877921 2.834197 2.914169 2.802157 2.813045 2.838095 2.922319 2.908980 2.823910 2.790478 2.641592 2.576192 2.604668 2.744900 2.810008 2.728713 2.527543 2.646484 2.828961 2.640129 2.574134 2.713528 2.677995 2.613188 2.683372 2.871455 2.652529 2.712125 2.712098 2.754306 2.760767 2.789094 3.019116 3.001742 2.886967 2.868381 2.830481 3.387630 3.643121 3.859691 3.716658 4.120769 4.232768 5.223446 5.430502 57.407720 57.411853 57.394387 57.407264 57.394269 57.391556 57.396889 57.398633 57.401295 57.394834 57.402783 57.395292 57.397648 57.399867 57.386558 57.403279 57.383231 80.071623 80.085690 80.074493 80.073137 80.041756 105.840465 105.844871</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.078415430827D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26243.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T15:35:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.323472 -0.239855 -0.170955 0.005984 -0.064092 -0.172052 -0.017481 0.533067 -0.479311 0.245822 0.143912 -0.379849 -0.357013 -0.661067 -0.665795 0.385614 -0.287245 0.267095 -0.291214 -0.174275 -0.145989 -0.592794 -0.610077 -0.622859 0.273909 0.258772 0.239985 0.248477 0.234986 0.245093 0.232777 0.245994 0.254701 0.294076 0.288869 0.291967 0.281469 0.259435 0.287635 0.265660 0.249166 0.285261 0.201187 0.247457 0.202261 0.284762</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-14.12816 -14.12523 -10.12804 -10.09436 -10.09149 -10.07689 -10.07681 -10.07630 -10.06688 -10.05669 -10.05008 -10.03948 -10.02881 -10.02851 -10.01297 -10.01176 -10.00987 -10.00838 -10.00690 -1.09711 -1.07015 -1.03399 -1.01944 -0.98666 -0.95055 -0.90385 -0.87840 -0.85978 -0.82104 -0.79735 -0.79302 -0.76742 -0.76242 -0.74297 -0.72944 -0.72013 -0.71479 -0.67401 -0.65652 -0.64066 -0.62437 -0.60071 -0.59485 -0.57375 -0.56885 -0.56831 -0.56064 -0.55683 -0.54374 -0.54001 -0.52229 -0.51658 -0.51147 -0.50427 -0.49988 -0.49612 -0.49390 -0.49160 -0.47905 -0.46811 -0.46752 -0.46567 -0.46216 -0.45549 -0.45122 -0.44457 -0.44326 -0.44051 -0.43533 -0.42843 -0.42542 -0.41450 -0.40429 -0.39985 -0.38801 -0.35700 -0.34352 -0.32333 -0.30784 -0.29209 -0.28375 -0.27838</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="284">1.13230 0.85937 0.93953 0.91612 1.16421 1.11394 1.16497 0.33838 0.32562 0.38041 1.13251 0.85916 0.97275 0.85985 1.17915 1.14301 1.06339 0.41483 0.35711 0.27256 1.15916 0.83110 0.81854 0.71414 0.95810 0.95518 1.15682 0.07075 0.06436 0.40914 1.15928 0.83098 0.84679 0.66771 1.00890 1.01641 1.03840 0.04787 0.09987 0.33142 1.15992 0.83000 0.90182 0.82114 0.93354 1.12215 0.79799 0.04160 0.19347 0.27393 1.15913 0.83121 0.81700 0.67941 1.09232 1.01485 0.98576 0.28593 0.16534 0.11307 1.15990 0.83000 0.89427 0.87066 0.88135 1.08564 0.88943 0.01515 0.20564 0.29677 1.17444 0.81403 0.77255 0.32490 0.84350 0.94870 0.76625 -0.09253 -0.18342 0.18188 1.17427 0.81399 0.74544 0.57902 0.90748 0.93324 0.81167 0.09302 0.16284 0.26455 1.17446 0.81383 0.77397 0.32876 0.91108 0.80643 0.79998 -0.08497 -0.07602 0.17110 1.17430 0.81394 0.76360 0.35168 0.86194 0.91149 0.83211 0.03740 -0.02157 0.21271 1.17430 0.81410 0.74781 0.54457 0.93171 0.90937 0.80063 0.07503 0.07676 0.26316 1.17443 0.81392 0.75861 0.58758 0.93414 0.94022 0.72121 0.04755 0.13801 0.21796 1.17425 0.81437 0.73492 0.71624 0.88753 0.84042 0.96364 0.17535 0.12208 0.20641 1.17425 0.81437 0.73493 0.71718 0.93084 0.79789 0.96324 0.20572 0.09493 0.20592 1.17442 0.81397 0.77710 0.35140 0.88845 0.89455 0.79433 -0.03773 -0.04039 0.15975 1.17439 0.81402 0.76766 0.51813 0.82482 0.95615 0.80173 0.05747 0.16077 0.18665 1.17452 0.81423 0.79817 0.13690 0.79589 0.84892 0.81297 0.13067 0.07243 0.10381 1.17442 0.81405 0.76548 0.53364 0.94595 0.89712 0.75045 0.04067 0.10753 0.19276 1.17437 0.81423 0.76595 0.47872 0.97735 0.81250 0.80240 0.12118 0.03789 0.17876 1.17439 0.81411 0.75950 0.53704 0.91665 0.92758 0.77297 -0.07703 0.12612 0.19772 1.17425 0.81434 0.74078 0.72100 0.86021 0.87455 0.95804 0.11643 0.13865 0.18769 1.17425 0.81437 0.73316 0.70371 0.87994 0.93713 0.87160 0.15787 0.18787 0.14810 1.17425 0.81442 0.73503 0.69987 0.95688 0.92044 0.81211 0.19660 0.18325 0.11728 0.51034 0.21275 0.51470 0.22415 0.51011 0.23028 0.50851 0.23672 0.50842 0.23472 0.51111 0.24957 0.50887 0.23579 0.51113 0.24811 0.50815 0.23509 0.50621 0.20530 0.50927 0.21067 0.50323 0.18621 0.50760 0.22685 0.50858 0.24236 0.50528 0.21401 0.50587 0.21888 0.50938 0.24709 0.50469 0.21498 0.51170 0.27297 0.50947 0.24483 0.51150 0.27573 0.50754 0.21646</matrix>
                     </module>
                  </module>
               </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">O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.334839 -0.254323 -0.137306 -0.047647 -0.075558 -0.144012 -0.128813 0.449694 -0.485528 0.381383 0.062391 -0.337449 -0.333638 -0.635207 -0.639274 0.224152 -0.261791 0.311478 -0.222069 -0.163341 -0.149046 -0.585953 -0.607992 -0.610123 0.276911 0.261147 0.259603 0.254767 0.256862 0.239326 0.255337 0.240755 0.256757 0.288491 0.280060 0.310551 0.265550 0.249058 0.280714 0.275242 0.243529 0.280333 0.215327 0.245704 0.212776 0.276007</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.11455414e+00 -2.67041256e-02 1.18669182e+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">-5.3747 -0.0679 3.0163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.9576 -100.8704 -143.7731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3276 -8.3062 -4.2548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">96.1862 -26.6418 -69.5445 4.3276 -8.3062 -4.2548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.2408 9.9431 25.6064 -31.4708 80.0551 64.6884 -25.9645 1.2461 -13.7730 10.4660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4722.2601 -2526.4082 -594.6336 -82.1871 -190.0134 -108.4271 -120.0532 123.5552 -121.6656 -1781.6965 -1798.4046 -569.5127 -117.1344 87.3088 -21.3076</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">-1083.5540337</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.498E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.276E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">71.5121175,-19.807517,-51.7046005,3.2174695,-6.1754875,-3.1633482</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1705947 0.2113039 1.2498683</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.96121724"
                        y3="-1.55710207"
                        z3="0.17596533">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000932 -0.000003758 0.000005960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002283 0.000002560 -0.000004240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007295 -0.000010218 0.000002470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000050371 -0.000052261 0.000013063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003734 -0.000010082 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019282 -0.000005375 -0.000001549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015324 0.000007078 -0.000009634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021874 0.000016558 -0.000005079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024173 -0.000012985 0.000003272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032217 0.000003865 0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005425 0.000023174 0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006883 -0.000000120 0.000001636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014923 -0.000013431 -0.000000809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010705 -0.000001006 -0.000002260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002861 0.000003764 0.000010575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029677 0.000039414 -0.000013603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000041761 0.000007336 0.000015287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016033 -0.000007274 0.000011956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036769 -0.000029511 0.000005508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002742 0.000042250 -0.000014827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026643 -0.000004224 0.000000675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011031 0.000021872 0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007999 0.000003604 0.000006088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006930 0.000007762 -0.000009520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003965 -0.000000587 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005551 -0.000001930 -0.000000688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002625 0.000002384 -0.000001461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003223 -0.000001009 0.000003729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003382 -0.000000118 0.000004078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002300 -0.000000983 -0.000008278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006268 0.000002306 -0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001798 0.000001189 0.000007370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000889 0.000000493 -0.000000168</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003620 0.000001906 0.000000549</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001048 -0.000001515 -0.000005436</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001155 -0.000006020 -0.000001970</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000010057 0.000001697 -0.000006048</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001218 -0.000007135 -0.000006210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000947 -0.000002997 0.000006722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001309 -0.000004468 -0.000000482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001747 0.000001752 -0.000001558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000004180 -0.000004998 -0.000001499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001566 0.000003751 0.000006194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000002692 -0.000003932 -0.000001916</array>
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                  <atom elementType="O"
                        id="a2"
                        x3="-0.02272108"
                        y3="-1.22452227"
                        z3="-1.95098894"/>
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                        id="a3"
                        x3="5.29891441"
                        y3="0.52068397"
                        z3="0.07360151"/>
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                        id="a4"
                        x3="-4.83591319"
                        y3="0.29281691"
                        z3="0.64983526"/>
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                        id="a5"
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                        y3="1.30087899"
                        z3="0.12031657"/>
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                        y3="-3.01044373"
                        z3="-0.55889082"/>
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                        id="a7"
                        x3="-1.18461303"
                        y3="0.3351553"
                        z3="0.32216229"/>
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                        y3="0.66688217"
                        z3="0.05885552"/>
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                        x3="3.06419307"
                        y3="-0.48093155"
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                        x3="1.6778901"
                        y3="-0.35110099"
                        z3="0.08637707"/>
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                        x3="1.05066479"
                        y3="0.95699218"
                        z3="0.05573806"/>
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                        id="a12"
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                        y3="1.97173109"
                        z3="-0.01403311"/>
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                        x3="1.93542142"
                        y3="2.08985512"
                        z3="-0.01883377"/>
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                        x3="6.17995263"
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                        x3="-2.49993962"
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                        y3="-1.62152831"
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                        z3="0.34035002"/>
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                        x3="-1.15044079"
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                        z3="-1.85332177"/>
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                        id="a42"
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                        z3="-2.49338554"/>
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                        y3="-4.08520546"
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                        id="a46"
                        x3="-0.07581601"
                        y3="-3.08852759"
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                  <bond atomRefs2="a1 a10" order="S"/>
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                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2141999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N5O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.96122"
                        y3="-1.5571"
                        z3="0.17597"/>
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                        id="a2"
                        x3="-0.02272"
                        y3="-1.22452"
                        z3="-1.95099"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.29891"
                        y3="0.52068"
                        z3="0.0736"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.83591"
                        y3="0.29282"
                        z3="0.64984"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.28381"
                        y3="1.30088"
                        z3="0.12032"/>
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                        id="a6"
                        x3="-0.67311"
                        y3="-3.01044"
                        z3="-0.55889"/>
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                        id="a7"
                        x3="-1.18461"
                        y3="0.33516"
                        z3="0.32216"/>
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                        id="a8"
                        x3="3.92979"
                        y3="0.66688"
                        z3="0.05886"/>
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                        id="a9"
                        x3="3.06419"
                        y3="-0.48093"
                        z3="0.09677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.67789"
                        y3="-0.3511"
                        z3="0.08638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.05066"
                        y3="0.95699"
                        z3="0.05574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.31679"
                        y3="1.97173"
                        z3="-0.01403"/>
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                        id="a13"
                        x3="1.93542"
                        y3="2.08986"
                        z3="-0.01883"/>
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                        id="a14"
                        x3="6.17995"
                        y3="1.70477"
                        z3="-0.01895"/>
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                        id="a15"
                        x3="5.91283"
                        y3="-0.82124"
                        z3="0.16206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.49994"
                        y3="0.8332"
                        z3="0.26173"/>
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                        id="a17"
                        x3="-3.51405"
                        y3="-0.05933"
                        z3="0.69348"/>
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                        id="a18"
                        x3="0.03295"
                        y3="-1.88163"
                        z3="-0.88738"/>
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                        id="a19"
                        x3="-2.90622"
                        y3="2.11526"
                        z3="-0.23656"/>
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                        id="a20"
                        x3="-5.23712"
                        y3="1.5259"
                        z3="0.17716"/>
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                        id="a21"
                        x3="-4.27143"
                        y3="2.44472"
                        z3="-0.27052"/>
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                        id="a22"
                        x3="-5.88098"
                        y3="-0.66004"
                        z3="1.13321"/>
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                        id="a23"
                        x3="-1.52505"
                        y3="-3.62646"
                        z3="-1.5924"/>
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                        id="a24"
                        x3="-0.51942"
                        y3="-3.74204"
                        z3="0.71066"/>
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                        id="a25"
                        x3="3.46672"
                        y3="-1.49571"
                        z3="0.1115"/>
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                        id="a26"
                        x3="3.9311"
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                        z3="-0.06101"/>
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                        x3="1.46006"
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                        z3="-0.06017"/>
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                        x3="6.02877"
                        y3="2.38533"
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                        y3="2.26651"
                        z3="-0.95389"/>
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                        id="a30"
                        x3="7.22954"
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                        z3="-0.01522"/>
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                        id="a31"
                        x3="5.57014"
                        y3="-1.35689"
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                        x3="7.00566"
                        y3="-0.71864"
                        z3="0.22073"/>
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                        id="a33"
                        x3="5.67147"
                        y3="-1.43414"
                        z3="-0.72684"/>
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                        id="a34"
                        x3="-3.25315"
                        y3="-1.05004"
                        z3="1.07067"/>
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                        id="a35"
                        x3="-6.30942"
                        y3="1.72749"
                        z3="0.16761"/>
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                        id="a36"
                        x3="-2.13478"
                        y3="2.8049"
                        z3="-0.58799"/>
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                        id="a37"
                        x3="-4.60824"
                        y3="3.41287"
                        z3="-0.64956"/>
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                        id="a38"
                        x3="-5.41378"
                        y3="-1.62153"
                        z3="1.38811"/>
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                        id="a39"
                        x3="-6.37189"
                        y3="-0.24669"
                        z3="2.02875"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.62826"
                        y3="-0.82055"
                        z3="0.34035"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.15044"
                        y3="-4.63426"
                        z3="-1.85332"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.51212"
                        y3="-2.99566"
                        z3="-2.49339"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.56543"
                        y3="-3.72384"
                        z3="-1.22852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.12669"
                        y3="-4.63225"
                        z3="0.58321"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.51204"
                        y3="-4.08521"
                        z3="1.05662"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.07582"
                        y3="-3.08853"
                        z3="1.47285"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2141999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-5269.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=000050652-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">000050652</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">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000138 0.000032 0.098725 0.025506</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.390090e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2017.3291857899</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.961217"
                                 y3="-1.557102"
                                 z3="0.175965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.022721"
                                 y3="-1.224522"
                                 z3="-1.950989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.298914"
                                 y3="0.520684"
                                 z3="0.073602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.835913"
                                 y3="0.292817"
                                 z3="0.649835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.283814"
                                 y3="1.300879"
                                 z3="0.120317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.673106"
                                 y3="-3.010444"
                                 z3="-0.558891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.184613"
                                 y3="0.335155"
                                 z3="0.322162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.929793"
                                 y3="0.666882"
                                 z3="0.058856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.064193"
                                 y3="-0.480932"
                                 z3="0.096774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.67789"
                                 y3="-0.351101"
                                 z3="0.086377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.050665"
                                 y3="0.956992"
                                 z3="0.055738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.316794"
                                 y3="1.971731"
                                 z3="-0.014033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.935421"
                                 y3="2.089855"
                                 z3="-0.018834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.179953"
                                 y3="1.704772"
                                 z3="-0.01895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.912833"
                                 y3="-0.821235"
                                 z3="0.162058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.49994"
                                 y3="0.833197"
                                 z3="0.261727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.514053"
                                 y3="-0.059325"
                                 z3="0.693481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.032946"
                                 y3="-1.881628"
                                 z3="-0.887379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.906218"
                                 y3="2.115257"
                                 z3="-0.236555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.237116"
                                 y3="1.525903"
                                 z3="0.177158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.271432"
                                 y3="2.444721"
                                 z3="-0.270515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.880978"
                                 y3="-0.660037"
                                 z3="1.133213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.525053"
                                 y3="-3.626461"
                                 z3="-1.592396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.519416"
                                 y3="-3.742044"
                                 z3="0.710659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.466719"
                                 y3="-1.495708"
                                 z3="0.111504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.931101"
                                 y3="2.872819"
                                 z3="-0.061005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.460057"
                                 y3="3.074754"
                                 z3="-0.060165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.028766"
                                 y3="2.385329"
                                 z3="0.839475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.99896"
                                 y3="2.266513"
                                 z3="-0.953891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.229539"
                                 y3="1.378335"
                                 z3="-0.015223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.570142"
                                 y3="-1.35689"
                                 z3="1.066244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.005662"
                                 y3="-0.718644"
                                 z3="0.220725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.671473"
                                 y3="-1.434143"
                                 z3="-0.726844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.25315"
                                 y3="-1.050035"
                                 z3="1.070669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.309423"
                                 y3="1.727485"
                                 z3="0.16761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.134779"
                                 y3="2.8049"
                                 z3="-0.587989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.608239"
                                 y3="3.412866"
                                 z3="-0.649555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.413778"
                                 y3="-1.621528"
                                 z3="1.388114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.371888"
                                 y3="-0.246688"
                                 z3="2.028754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.628264"
                                 y3="-0.820548"
                                 z3="0.34035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.150441"
                                 y3="-4.634257"
                                 z3="-1.853322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.512115"
                                 y3="-2.995658"
                                 z3="-2.493386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.565431"
                                 y3="-3.723836"
                                 z3="-1.228518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.126692"
                                 y3="-4.632247"
                                 z3="0.583207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.512035"
                                 y3="-4.085205"
                                 z3="1.056621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.075816"
                                 y3="-3.088528"
                                 z3="1.472846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2141999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.366997 0.000000 4.810747 5.955209 0.000000 6.103562 5.677448 10.153752 0.000000 3.117893 3.276603 5.637175 4.692354 0.000000 2.307212 2.355940 6.966630 5.449910 4.381824 0.000000 2.864716 2.991622 6.490942 3.666218 1.335965 3.497274 0.000000 3.711100 4.820711 1.376984 8.793565 4.261480 5.923767 5.131912 0.000000 2.363667 3.778266 2.449030 7.957150 3.792698 4.560234 4.332338 1.438116 0.000000 1.405733 2.793887 3.724512 6.569760 2.564853 3.607722 2.953043 2.471460 1.392408 0.000000 2.518556 3.152477 4.270633 5.953644 1.379588 4.369177 2.335408 2.893709 2.474592 1.451019 0.000000 4.247058 5.012005 2.458051 8.350216 3.665033 6.406110 4.801466 1.443507 2.468125 2.844580 2.483929 0.000000 3.779857 4.307277 3.712671 7.037573 2.359417 5.754053 3.595812 2.451205 2.810060 2.456758 1.439351 1.386423 0.000000 6.157355 7.126479 1.478804 11.126104 6.477871 8.336019 7.498603 2.479211 3.807710 4.950382 5.184048 2.875582 4.261964 0.000000 5.006016 6.313352 1.478333 10.817328 6.550080 6.977607 7.192817 2.481449 2.869637 4.261631 5.178231 3.817209 4.932238 2.546533 0.000000 4.207195 3.907292 7.807380 2.428870 2.269347 4.334087 1.407758 6.435082 5.719591 4.345984 3.558729 5.933523 4.618477 8.728056 8.574487 0.000000 4.747547 4.532141 8.853759 1.368657 3.551495 4.283517 2.391607 7.506062 6.618696 5.235454 4.719774 7.161441 5.901113 9.878935 9.472544 1.418250 0.000000 1.448345 1.251460 5.867283 5.549507 3.353228 1.371364 2.803492 4.751387 3.481230 2.448786 3.159586 5.137584 4.488481 7.169528 6.066203 3.886673 4.289651 0.000000 5.349154 4.733705 8.364392 2.798338 2.769038 5.600313 2.538671 6.994005 6.518981 5.215482 4.133272 6.228643 4.846598 9.098041 9.303630 1.434233 2.441974 5.003733 0.000000 6.922735 6.267676 10.584381 1.380177 4.958736 6.476913 4.226309 9.207830 8.540818 7.165800 6.314633 8.567654 7.197343 11.420154 11.394325 2.824735 2.397599 6.365380 2.439586 0.000000 6.602617 5.859939 9.767899 2.407566 4.166800 6.541402 3.785497 8.398172 7.906057 6.583193 5.535747 7.607278 6.222081 10.480566 10.703870 2.453258 2.788038 6.133962 1.404816 1.406123 0.000000 6.966827 6.644556 11.291894 1.494572 6.016593 5.958990 4.868681 9.958222 9.006796 7.637263 7.198848 9.635423 8.365716 12.344467 11.834826 3.797454 2.481240 6.367855 4.292752 2.471221 3.768370 0.000000 3.686582 2.855679 8.157260 5.599119 5.362158 1.474253 4.413143 7.135459 5.814536 4.879048 5.509874 7.567990 6.864929 9.500784 8.140611 4.927142 4.680365 2.443123 6.059146 6.592237 6.793322 5.933186 0.000000 2.692980 3.697160 7.240833 5.908972 5.082822 1.473301 4.149334 6.297534 4.884052 4.088567 4.997501 6.920181 6.369414 8.664968 7.085613 5.005681 4.746637 2.513956 6.395468 7.091726 7.301807 6.198683 2.515696 0.000000 2.507083 4.062464 2.724741 8.510130 4.678405 4.458924 5.003132 2.212240 1.091794 2.123833 3.443278 3.472948 3.901041 4.197824 2.537901 6.406823 7.150739 3.596873 7.333113 9.213641 8.692060 9.440428 5.688688 4.614573 0.000000 5.338592 5.999413 2.724256 9.166365 4.502153 7.487282 5.723381 2.209191 3.467574 3.936031 3.461349 1.091576 2.144190 2.534450 4.197982 6.754443 8.037228 6.203489 6.881399 9.269688 8.216368 10.496863 8.622959 8.009930 4.396526 0.000000 4.664621 4.925203 4.612807 6.919719 2.494051 6.467515 3.826990 3.451320 3.903945 3.435900 2.160081 2.160153 1.094397 4.914872 5.920754 4.561773 5.927243 5.223663 4.473936 6.878037 5.769849 8.322476 7.494324 7.140113 4.994526 2.479282 0.000000 6.454693 7.578800 2.143862 11.065976 6.445300 8.716931 7.516892 2.822785 4.189958 5.194740 5.237927 2.873035 4.192788 1.105852 3.279388 8.688022 9.852058 7.559021 9.003595 11.318011 10.360004 12.296444 9.955692 8.968834 4.707066 2.334247 4.707203 0.000000 6.424598 7.031513 2.143298 11.129325 6.446675 8.515795 7.547329 2.804626 4.155142 5.158072 5.217262 2.857314 4.173474 1.105634 3.284349 8.704219 9.930799 7.266693 8.935303 11.317119 10.294645 12.411834 9.578392 9.020128 4.658500 2.332572 4.696130 1.797545 0.000000 6.924248 7.944642 2.114419 12.132427 7.514975 9.055868 8.485282 3.376385 4.562842 5.815675 6.193630 3.957486 5.341719 1.099184 2.569679 9.748674 10.862500 7.948520 10.164921 12.469013 11.553125 13.317639 10.206779 9.316195 4.736560 3.621501 6.013882 1.785049 1.784456 0.000000 4.698390 6.356204 2.141071 10.544236 6.498255 6.659839 7.003099 2.793068 2.826120 4.137799 5.176953 4.162246 5.125294 3.305040 1.105403 8.400592 9.183966 5.895128 9.252122 11.220419 10.634649 11.472499 7.909558 6.549665 2.314128 4.674140 6.148257 3.777031 4.170597 3.377073 0.000000 6.102486 7.373630 2.114372 11.892438 7.564722 8.051312 8.258413 3.377403 3.950576 5.342124 6.188454 4.571759 5.801069 2.571417 1.099201 9.631530 10.550953 7.155361 10.319179 12.446907 11.722672 12.919039 9.193253 8.124517 3.624897 4.736127 6.724768 3.312375 3.362192 2.122054 1.784090 0.000000 4.797572 5.828063 2.144962 10.736983 6.607834 6.539619 7.157985 2.839908 2.895663 4.216991 5.261352 4.201499 5.184392 3.257676 1.106371 8.537570 9.395815 5.658533 9.295989 11.339154 10.682471 11.726814 7.572676 6.761651 2.359567 4.692777 6.205694 4.143595 3.722050 3.293024 1.797610 1.786025 0.000000 4.338030 4.426797 8.752091 2.117898 3.904731 3.627023 2.599588 7.454277 6.417256 5.076662 4.856034 7.312442 6.161753 9.887349 9.213749 2.183638 1.091718 3.914579 3.442132 3.371934 3.879303 2.657346 4.088546 3.853547 6.802592 8.263349 6.364510 9.899957 10.034933 10.814939 8.828627 10.299294 9.111942 0.000000 7.978144 7.261228 11.671276 2.112355 6.040877 7.398908 5.312829 10.294574 9.630514 8.253744 7.401153 9.631028 8.254909 12.490790 12.485173 3.914175 3.359066 7.373218 3.448988 1.091132 2.204493 2.610788 7.392737 7.983410 10.293934 10.306910 7.888716 12.373967 12.371120 13.544697 12.306298 13.538015 12.423277 4.227403 0.000000 5.403321 4.749189 7.804815 3.890873 2.487941 5.996296 2.798362 6.462860 6.188287 4.995153 3.738476 5.544659 4.171541 8.406477 8.858639 2.177837 3.427586 5.172254 1.092809 3.441770 2.189933 5.385381 6.537813 6.867194 7.096570 6.089107 3.643387 8.298021 8.159746 9.489658 8.911947 9.829397 8.884050 4.343089 4.377146 0.000000 7.510054 6.650269 10.345982 3.387470 4.873791 7.533419 4.705077 8.996681 8.636254 7.363726 6.209022 8.080031 6.705793 10.940765 11.370105 3.453991 3.880348 7.044773 2.179732 2.153966 1.092893 4.624572 7.742552 8.352329 9.480414 8.576618 6.106220 10.789760 10.673304 12.028079 11.370751 12.357567 11.365384 4.971209 2.530276 2.547826 0.000000 6.489531 6.353796 11.003581 2.131596 6.038568 5.309792 4.780240 9.711131 8.651272 7.321220 7.086114 9.544654 8.352520 12.143257 11.420849 3.973018 2.555768 5.908665 4.784451 3.376973 4.537663 1.098961 5.293900 5.376831 8.972669 10.470237 8.449981 12.136215 12.282200 13.069889 10.991821 12.506818 11.286760 2.257363 3.675282 5.852357 5.490547 0.000000 7.676226 7.556880 11.858292 2.133472 6.565192 6.841810 5.491705 10.528045 9.634679 8.281465 7.774055 10.147163 8.869241 12.866624 12.439012 4.390959 3.159949 7.224871 4.766684 2.803247 4.116095 1.101746 6.930181 6.943077 10.101192 10.965856 8.759847 12.732561 12.971131 13.849814 12.032084 13.507426 12.411523 3.360033 2.713875 5.840602 4.865813 1.794040 0.000000 7.626910 7.003330 12.005317 2.132577 6.693348 6.408446 5.565008 10.666033 9.701463 8.323285 7.887116 10.335695 9.051859 13.059738 12.542364 4.447934 3.225286 6.856014 4.775500 2.732720 4.073057 1.101286 6.136075 6.781614 10.120123 11.193848 8.986363 13.066261 13.063376 14.035677 12.231749 13.634832 12.361187 3.460842 2.573708 5.847828 4.793976 1.792862 1.801597 0.000000 4.248057 3.592713 8.478245 6.642632 6.314438 2.130767 5.424846 7.587310 6.230259 5.487013 6.304875 8.184024 7.622439 9.863209 8.275913 6.015616 5.744812 3.148081 7.159094 7.666246 7.896695 6.862346 1.106377 2.787155 5.918547 9.240707 8.334204 10.395516 9.977151 10.476351 8.026907 9.282010 7.618936 5.081118 8.436292 7.609931 8.840906 6.144875 7.847597 7.025889 0.000000 3.913087 2.376849 8.083576 5.633963 5.176910 2.108655 4.373658 7.038643 5.828840 4.881085 5.356241 7.358023 6.623545 9.347983 8.179814 4.819396 4.773461 2.491492 5.758321 6.438319 6.492512 6.139569 1.099938 3.436342 5.815848 8.365650 7.183611 9.845195 9.299287 10.084127 8.094127 9.225168 7.560617 4.418047 7.239002 6.137159 7.352202 5.672499 7.184983 6.239883 1.795967 0.000000 4.370876 3.637844 9.031024 4.981646 5.680924 2.130310 4.559241 7.945041 6.630648 5.577640 6.052736 8.277381 7.451175 10.364101 9.068614 4.794963 4.245304 3.203384 5.932549 6.055872 6.471422 5.094849 1.106470 2.819028 6.568641 9.331874 7.986891 10.745172 10.455070 11.110611 8.778150 10.135941 8.563934 3.592830 6.758961 6.574202 7.445856 4.402220 6.098319 5.234218 1.794838 1.799891 0.000000 3.212288 4.249360 7.318762 6.992006 5.965297 2.138764 5.144196 6.543645 5.108713 4.580531 5.689599 7.358395 6.987175 8.784211 6.941225 6.072366 5.846264 3.120467 7.443075 8.176682 8.375907 7.223092 2.910862 1.107322 4.606100 8.438872 7.847908 9.173141 9.189075 9.323929 6.371219 7.922620 6.533659 4.949060 9.057731 7.861114 9.416109 6.356816 7.972094 7.759991 2.750954 3.850914 3.369731 0.000000 3.644700 4.409907 8.280674 5.511871 5.603132 2.113952 4.492907 7.293241 5.903724 5.006049 5.743949 7.819870 7.153525 9.687485 8.159804 5.079221 4.510838 3.319918 6.485505 6.792217 7.212177 5.552054 2.688477 1.105776 5.690934 8.904545 7.832340 9.938745 10.039996 10.364084 7.589534 9.196935 7.862039 3.499134 7.588981 7.110984 8.289667 4.626358 6.268766 6.111205 2.983283 3.713443 2.542064 1.791313 0.000000 2.258894 3.898716 6.623596 5.896555 4.597770 2.119153 3.778242 5.669866 4.307295 3.534302 4.432086 6.271111 5.752029 8.020962 6.536260 4.766877 4.648113 2.653130 6.165436 7.043493 7.159563 6.301811 3.432982 1.097631 4.115809 7.344776 6.534147 8.223758 8.453900 8.691112 5.919522 7.571756 6.372359 3.796400 7.984703 6.574105 8.204607 5.536525 6.930051 7.025728 3.821975 4.219310 3.728159 1.793191 1.797035 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N5O2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.869763"
                                 y3="1.434716"
                                 z3="-0.380732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.039483"
                                 y3="1.28342"
                                 z3="1.799419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.284917"
                                 y3="-0.46826"
                                 z3="-0.212269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.863542"
                                 y3="-0.656381"
                                 z3="-0.480724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.26293"
                                 y3="-1.445201"
                                 z3="-0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.797267"
                                 y3="2.896198"
                                 z3="0.258261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.205417"
                                 y3="-0.536995"
                                 z3="-0.268549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.923373"
                                 y3="-0.660329"
                                 z3="-0.138843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.01377"
                                 y3="0.446663"
                                 z3="-0.262808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.634313"
                                 y3="0.269826"
                                 z3="-0.194781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.058719"
                                 y3="-1.049807"
                                 z3="-0.013899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.363073"
                                 y3="-1.971984"
                                 z3="0.083275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.987933"
                                 y3="-2.137571"
                                 z3="0.144413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.212893"
                                 y3="-1.605279"
                                 z3="-0.030859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.844273"
                                 y3="0.87872"
                                 z3="-0.453587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.498462"
                                 y3="-1.072412"
                                 z3="-0.116414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.55791"
                                 y3="-0.264113"
                                 z3="-0.601856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.039443"
                                 y3="1.831718"
                                 z3="0.674464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.840979"
                                 y3="-2.311328"
                                 z3="0.519821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.203596"
                                 y3="-1.8490"
                                 z3="0.125009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.191061"
                                 y3="-2.683548"
                                 z3="0.630464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.957692"
                                 y3="0.205622"
                                 z3="-1.02251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.642239"
                                 y3="3.582713"
                                 z3="1.252314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.708056"
                                 y3="3.501293"
                                 z3="-1.082081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.376597"
                                 y3="1.468342"
                                 z3="-0.391428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.012492"
                                 y3="-2.84159"
                                 z3="0.19981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.551969"
                                 y3="-3.12943"
                                 z3="0.298867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.063354"
                                 y3="-2.373656"
                                 z3="-0.811976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.080341"
                                 y3="-2.076113"
                                 z3="0.960691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.248687"
                                 y3="-1.244135"
                                 z3="-0.100941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.455617"
                                 y3="1.30828"
                                 z3="-1.395044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.938101"
                                 y3="0.809274"
                                 z3="-0.537016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.605173"
                                 y3="1.569084"
                                 z3="0.377247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.345992"
                                 y3="0.692181"
                                 z3="-1.083977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.266695"
                                 y3="-2.086214"
                                 z3="0.189191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.033987"
                                 y3="-2.934527"
                                 z3="0.913034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.479606"
                                 y3="-3.619891"
                                 z3="1.114632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.535096"
                                 y3="1.15243"
                                 z3="-1.386769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.457849"
                                 y3="-0.312761"
                                 z3="-1.856156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.687583"
                                 y3="0.418697"
                                 z3="-0.225836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.299141"
                                 y3="4.624207"
                                 z3="1.399434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.579411"
                                 y3="3.04662"
                                 z3="2.210708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.695564"
                                 y3="3.606302"
                                 z3="0.914341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.093092"
                                 y3="4.421989"
                                 z3="-1.064769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.722566"
                                 y3="3.772751"
                                 z3="-1.428234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.261768"
                                 y3="2.790421"
                                 z3="-1.789386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2141999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4088704 0.1228334 0.1002615</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= 17766 NPrTT= 90670 LenC2= 14628 LenP2D= 44822.</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= 284 RedAO= T EigKep= 3.55D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 271 271 271 271 271 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">-1083.17876799984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.17566157292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003106426921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.08018389595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095477676968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.17078203749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090598141539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.44152463445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270742596962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.45208677127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010562136813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.53956428686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087477515591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.54967588258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010111595724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55319441551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003518532931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55371877652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000524361011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55380068447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081907946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55380888548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008201013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399379765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184912165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55398989588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003901771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399463828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004742407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399460447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399492346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399498914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399499028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399499049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.55399499057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</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">-1083.55399499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.078415561838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.539914194318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.360615451699e+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=830769595.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264490 IEndB=      264490 NGot=   939524096 MDV=   120328922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328922 LenY=   120247825</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=  40470 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= 939523348 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=830518746.</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= 40470 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= 1.71D-14 1.00D-09 XBig12= 6.46D+03 5.44D+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= 1.71D-14 1.00D-09 XBig12= 2.02D+03 8.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.64D+00 2.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.30D-03 3.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.46D-07 4.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.33D-11 4.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.71D-15 4.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.10D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 656 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 326.86 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">617.847 21.641 230.109 -4.650 -24.095 132.636</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1753.326 121.673 435.427 -25.918 -84.023 240.811</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">PT4969.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T15:56:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.89379 -18.82552 -14.23774 -14.15032 -14.13846 -14.12815 -14.12523 -10.12805 -10.09436 -10.09149 -10.07689 -10.07680 -10.07630 -10.06688 -10.05669 -10.05008 -10.03947 -10.02880 -10.02852 -10.01296 -10.01177 -10.00987 -10.00838 -10.00689 -1.09711 -1.07015 -1.03399 -1.01945 -0.98666 -0.95056 -0.90385 -0.87839 -0.85978 -0.82104 -0.79735 -0.79302 -0.76742 -0.76241 -0.74297 -0.72945 -0.72013 -0.71479 -0.67400 -0.65652 -0.64066 -0.62437 -0.60071 -0.59485 -0.57375 -0.56885 -0.56831 -0.56064 -0.55683 -0.54374 -0.54000 -0.52229 -0.51659 -0.51147 -0.50427 -0.49988 -0.49612 -0.49390 -0.49160 -0.47905 -0.46811 -0.46752 -0.46566 -0.46216 -0.45549 -0.45122 -0.44457 -0.44326 -0.44051 -0.43533 -0.42843 -0.42542 -0.41450 -0.40429 -0.39985 -0.38801 -0.35700 -0.34352 -0.32334 -0.30785 -0.29209 -0.28375 -0.27838</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.22957 -0.21115 -0.16223 -0.13646 -0.10390 -0.08548 -0.07445 -0.04940 -0.03680 -0.03449 -0.02969 -0.02696 -0.01060 -0.00576 0.00226 0.00456 0.00589 0.00686 0.00884 0.01248 0.02009 0.02894 0.03215 0.03598 0.04215 0.04299 0.04823 0.05450 0.05669 0.06351 0.06965 0.07272 0.08246 0.08848 0.09035 0.09067 0.09294 0.09652 0.10124 0.10618 0.11792 0.11956 0.12166 0.12257 0.13468 0.13700 0.13774 0.14705 0.14902 0.15503 0.15999 0.17004 0.17180 0.17906 0.18337 0.19502 0.19693 0.20042 0.20403 0.20817 0.21330 0.21608 0.22321 0.22479 0.23018 0.23352 0.23658 0.24335 0.24536 0.24803 0.25143 0.25316 0.25895 0.26256 0.26998 0.28160 0.28548 0.28745 0.29196 0.29570 0.29951 0.30920 0.30977 0.32020 0.32753 0.33343 0.33949 0.34794 0.35484 0.36828 0.37506 0.38390 0.39046 0.40778 0.41512 0.42169 0.42958 0.43707 0.45874 0.47214 0.47891 0.48036 0.49563 0.49937 0.50137 0.51048 0.53063 0.54592 0.56067 0.56411 0.56943 0.57110 0.58152 0.60751 0.61253 0.65295 0.65924 0.69623 0.70540 0.71480 0.73003 0.73704 0.74632 0.76222 0.78527 0.79096 0.80705 0.82223 0.82707 0.83170 0.83257 0.84470 0.84662 0.86993 0.88359 0.88605 0.89712 0.91603 0.92719 0.92849 0.93816 0.94431 0.95594 0.96664 0.96908 0.97977 0.99912 1.00334 1.01220 1.01778 1.02388 1.02703 1.03550 1.05009 1.05787 1.06559 1.07628 1.09390 1.13693 1.16319 1.17150 1.21059 1.22611 1.24857 1.26112 1.31348 1.35594 1.36639 1.41097 1.44968 1.49431 1.64441 1.71622 22.17112 22.18919 22.31443 22.36124 22.39886 22.42651 22.44346 22.45096 22.45651 22.47318 22.48952 22.49061 22.51781 22.54904 22.58458 22.63002 22.67399 31.29566 31.40015 31.41139 31.43790 31.49849 41.47582 41.48817</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">O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.334848 -0.254238 -0.137328 -0.047723 -0.075477 -0.143957 -0.128810 0.449740 -0.485528 0.381539 0.062309 -0.337429 -0.333660 -0.635310 -0.639143 0.224091 -0.261660 0.311264 -0.222055 -0.163279 -0.149046 -0.585859 -0.607920 -0.610082 0.276895 0.261081 0.259574 0.254779 0.256865 0.239356 0.255307 0.240745 0.256714 0.288451 0.280036 0.310539 0.265530 0.249046 0.280686 0.275215 0.243503 0.280324 0.215305 0.245704 0.212758 0.275994</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.334848 -0.254238 -0.137328 -0.047723 -0.075477 -0.143957 -0.128810 0.449740 -0.208633 0.381539 0.062309 -0.076348 -0.074086 0.115690 0.113623 0.224091 0.026791 0.311264 0.088484 0.116757 0.116484 0.219088 0.131213 0.124374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.19591029e+00 -4.12048945e-01 -1.15174138e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.17846669e+02 2.16408628e+01 2.30109326e+02 -4.65040978e+00 -2.40948188e+01 1.32635599e+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">-8.2880 -4.2563 -0.0005 -0.0003 0.0003 2.6134 9.1612 16.2201 28.2029</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2141999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,22,21,19,12,13,20,9,17,16,8,11,10,18,7,5,3,6,4,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1/rA:46OO1NNN2NN2C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s1s9;s5s10;s8;s11s12;s3;s3;s7;s4s16;s1s2s6;s16;s4;s19s20;s4;s6;s6;s9;s12;s13;s14;s14;s14;s15;s15;s15;s17;s20;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
