<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00001"
                        y3="0.00005"
                        z3="-1.57625"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.04761"
                        y3="-3.08024"
                        z3="0.10645"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.10354"
                        y3="4.31733"
                        z3="-1.17701"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.04751"
                        y3="3.08023"
                        z3="0.10685"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.10336"
                        y3="-4.31726"
                        z3="-1.17757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27389"
                        y3="0.06241"
                        z3="0.5065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27387"
                        y3="-0.06252"
                        z3="0.5065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7490"
                        y3="-0.17403"
                        z3="1.94413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.74898"
                        y3="0.17373"
                        z3="1.94415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00001"
                        y3="0.00001"
                        z3="-0.37088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.23402"
                        y3="-1.05043"
                        z3="0.05072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8761"
                        y3="1.47776"
                        z3="0.38518"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.23401"
                        y3="1.05037"
                        z3="0.05086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87606"
                        y3="-1.47786"
                        z3="0.38498"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55334"
                        y3="-1.06897"
                        z3="0.83523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.37646"
                        y3="1.81728"
                        z3="-1.02676"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.55333"
                        y3="1.0688"
                        z3="0.83538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37638"
                        y3="-1.8172"
                        z3="-1.02702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.38466"
                        y3="-2.19035"
                        z3="0.42703"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.78119"
                        y3="3.20983"
                        z3="-1.11058"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38464"
                        y3="2.19024"
                        z3="0.42734"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.78113"
                        y3="-3.20974"
                        z3="-1.11102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.89721"
                        y3="-1.22765"
                        z3="2.24705"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2967"
                        y3="0.42687"
                        z3="2.68999"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.89719"
                        y3="1.22731"
                        z3="2.24722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.29667"
                        y3="-0.42727"
                        z3="2.68994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4416"
                        y3="-0.93927"
                        z3="-1.03672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.73212"
                        y3="-2.03717"
                        z3="0.14343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.70902"
                        y3="1.58763"
                        z3="1.10973"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.11779"
                        y3="2.22611"
                        z3="0.70067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.44158"
                        y3="0.93936"
                        z3="-1.0366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.73211"
                        y3="2.0371"
                        z3="0.14371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.7090"
                        y3="-1.58783"
                        z3="1.1095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.11776"
                        y3="-2.22624"
                        z3="0.7004"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.11426"
                        y3="-0.11579"
                        z3="0.68326"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.35884"
                        y3="-1.13014"
                        z3="1.93203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.2300"
                        y3="1.15897"
                        z3="-1.31472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.5825"
                        y3="1.60512"
                        z3="-1.79054"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.11425"
                        y3="0.11565"
                        z3="0.68326"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.35883"
                        y3="1.12981"
                        z3="1.93219"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.22989"
                        y3="-1.15884"
                        z3="-1.31494"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.58238"
                        y3="-1.60496"
                        z3="-1.79074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C17H20N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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-23985.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=000220603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 19 20 21 22 8 10 11 12 9 10 13 14 9 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2054 1.1551 1.1554 1.1551 1.1554 1.5486 1.5481 1.5388 1.5429 1.5486 1.5481 1.5388 1.5429 1.5378 1.1063 1.1033 1.1063 1.1033 1.5351 1.1126 1.1109 1.536 1.1094 1.1111 1.5351 1.1126 1.1109 1.536 1.1094 1.1111 1.4544 1.1164 1.1156 1.4526 1.1157 1.1219 1.4544 1.1164 1.1156 1.4526 1.1157 1.1219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 10 10 11 9 9 9 10 10 13 6 6 6 9 9 23 7 7 7 8 8 25 1 1 6 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 31 7 7 7 18 18 33 11 11 11 19 19 35 12 12 12 20 20 37 13 13 13 21 21 39 14 14 14 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">10 11 12 11 12 12 10 13 14 13 14 14 9 23 24 23 24 24 8 25 26 25 26 26 6 7 7 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">103.9506 112.0881 110.2027 108.4459 108.2755 113.3636 103.9507 112.0882 110.2027 108.4458 108.2753 113.3637 107.1965 110.7447 112.0962 110.2349 111.1229 105.4907 107.1964 110.7447 112.0962 110.235 111.1228 105.4907 124.5252 124.525 110.9499 113.179 109.4896 109.6164 109.8982 109.5674 104.7497 113.7155 109.4221 109.2159 109.5051 109.5397 105.0841 113.1791 109.4896 109.6163 109.8983 109.5674 104.7496 113.7151 109.4224 109.2157 109.5054 109.5395 105.0844 110.9241 110.607 110.6875 109.4461 109.4703 105.561 110.8371 110.8573 110.6995 109.7306 109.8266 104.7205 110.9242 110.607 110.6876 109.4461 109.4703 105.561 110.8371 110.8575 110.6992 109.7306 109.8267 104.7205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">2 3 4 5 2 3 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">19 20 21 22 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">15 16 17 18 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">5 4 3 2 5 4 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1795</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.02</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.175</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0135</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8558</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0156</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8564</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0162</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">10 10 10 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 10 10 10 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">9 23 24 9 23 24 9 23 24 1 7 1 7 1 7 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 8 25 26 8 25 26 8 25 26 1 6 1 6 1 6 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 7 25 26 7 25 26 7 25 26 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-21.3105 98.9794 -143.504 -138.2249 -17.935 99.5816 94.5201 -145.19 -27.6734 -171.9523 8.0453 -52.5261 127.4715 70.8683 -109.134 -66.9886 170.0364 55.6525 178.8298 55.8547 -58.5292 58.5526 -64.4224 -178.8063 -177.8836 59.325 -55.2015 -64.8008 172.4078 57.8812 55.573 -67.2184 178.2551 -21.3109 98.9791 -143.5042 -138.2253 -17.9353 99.5814 94.5195 -145.1905 -27.6738 -171.9564 8.046 -52.5301 127.4723 70.8643 -109.1333 -66.9886 170.0362 55.6524 178.8296 55.8545 -58.5293 58.5528 -64.4224 -178.8062 -177.8815 59.3267 -55.2001 -64.7988 172.4095 57.8826 55.5748 -67.217 178.2562 27.2839 -93.3301 150.0826 -93.3301 146.056 29.4686 150.0826 29.4686 -87.1187 176.2265 -62.1351 54.5025 -61.0249 60.6135 177.2511 53.5582 175.1967 -68.1657 173.1837 -64.7047 51.0586 -64.0704 58.0411 173.8045 50.6798 172.7913 -71.4453 176.2254 -62.1363 54.5013 -61.0259 60.6124 177.25 53.5572 175.1956 -68.1668 173.1849 -64.7034 51.0599 -64.0689 58.0427 173.806 50.6817 172.7933 -71.4434</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 13125 LenP2D= 41884.</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= 260 RedAO= T EigKep= 1.29D-03 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 12 out of a maximum of 246</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="120">0.00230 0.00250 0.00252 0.00253 0.00271 0.00290 0.00300 0.00302 0.00396 0.00615 0.01332 0.01369 0.01380 0.01393 0.01416 0.01850 0.02590 0.03169 0.03344 0.03374 0.03596 0.03649 0.03957 0.04249 0.04612 0.04705 0.04711 0.04752 0.04929 0.04968 0.05209 0.05344 0.05351 0.05397 0.05481 0.05786 0.05834 0.05842 0.05851 0.05885 0.06725 0.06876 0.07128 0.07257 0.07626 0.08053 0.08244 0.08351 0.08389 0.08426 0.08678 0.08822 0.10062 0.10697 0.12284 0.12332 0.12465 0.12603 0.13268 0.15907 0.16000 0.16000 0.16000 0.16006 0.16035 0.16039 0.16333 0.17347 0.17503 0.21911 0.21969 0.22176 0.22252 0.22269 0.22950 0.23223 0.23478 0.24520 0.25028 0.25663 0.26360 0.27568 0.27811 0.28262 0.28622 0.28643 0.28859 0.28878 0.28961 0.29199 0.30914 0.31371 0.31599 0.31934 0.31935 0.32003 0.32011 0.32015 0.32078 0.32261 0.32324 0.32464 0.32482 0.32489 0.32503 0.32663 0.32667 0.32999 0.33247 0.33315 0.33988 0.37056 0.37677 0.37806 0.37906 0.85674 1.19316 1.30877 1.30978 1.31075</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.89096697D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00106737 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</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">0.000075 0.000021 0.005915 0.001067</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">-5.733218e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 19 20 21 22 8 10 11 12 9 10 13 14 9 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2577 1.193 1.1932 1.193 1.1932 1.5586 1.5499 1.5531 1.5716 1.5586 1.5499 1.5531 1.5716 1.5558 1.1071 1.104 1.1071 1.104 1.555 1.1048 1.1065 1.5555 1.1066 1.1065 1.555 1.1048 1.1065 1.5555 1.1066 1.1065 1.4729 1.1064 1.107 1.4724 1.1063 1.1058 1.4729 1.1064 1.107 1.4724 1.1063 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 10 10 11 9 9 9 10 10 13 6 6 6 9 9 23 7 7 7 8 8 25 1 1 6 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 31 7 7 7 18 18 33 11 11 11 19 19 35 12 12 12 20 20 37 13 13 13 21 21 39 14 14 14 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">10 11 12 11 12 12 10 13 14 13 14 14 9 23 24 23 24 24 8 25 26 25 26 26 6 7 7 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">102.7888 114.0072 109.4032 109.8211 107.3896 112.7791 102.7866 114.0077 109.4036 109.821 107.3907 112.7794 105.5264 109.8297 112.5053 110.1747 111.5888 107.2387 105.5248 109.8303 112.5052 110.1759 111.5882 107.2392 124.2465 124.2465 111.5069 113.358 109.883 108.8134 109.8913 108.4866 106.1377 114.8694 108.3814 109.3697 109.3416 108.6549 105.8436 113.3577 109.8831 108.8134 109.8915 108.4867 106.1376 114.8692 108.3819 109.3697 109.3418 108.6546 105.8435 111.9586 110.9608 110.3834 108.1158 108.3724 106.8685 111.2849 111.0302 110.4365 108.2636 109.271 106.404 111.9587 110.9609 110.3834 108.1158 108.3724 106.8684 111.285 111.0303 110.4365 108.2635 109.2709 106.404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">2 3 4 5 2 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">19 20 21 22 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">15 16 17 18 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">5 4 3 2 5 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3863</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6514</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3874</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6518</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2504</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9079</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2504</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">10 10 10 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 10 10 10 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">9 23 24 9 23 24 9 23 24 1 7 1 7 1 7 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 8 25 26 8 25 26 8 25 26 1 6 1 6 1 6 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 7 25 26 7 25 26 7 25 26 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-27.8979 90.8327 -149.7997 -146.6967 -27.966 91.4015 85.9854 -155.2839 -35.9164 -169.338 10.6107 -47.6502 132.2985 75.3168 -104.7345 -66.9646 169.6483 53.8337 178.3199 54.9328 -60.8818 58.5892 -64.7979 179.3875 -177.7091 59.6951 -55.2514 -66.8398 170.5644 55.6178 54.2846 -68.3112 176.7422 -27.9177 90.8138 -149.8177 -146.7151 -27.9836 91.3849 85.9659 -155.3026 -35.9341 -169.407 10.6443 -47.72 132.3313 75.2481 -104.7006 -66.9657 169.6471 53.8325 178.3215 54.9343 -60.8804 58.5893 -64.7979 179.3875 -177.7026 59.7011 -55.2456 -66.8353 170.5685 55.6218 54.2899 -68.3063 176.747 35.8072 -82.6937 158.297 -82.6933 158.8058 39.7966 158.2985 39.7976 -79.2117 176.1538 -62.9509 55.3327 -60.4637 60.4316 178.7152 55.1712 176.0665 -65.6499 174.6781 -64.6505 53.1339 -63.2443 57.4271 175.2115 51.836 172.5075 -69.7081 176.1531 -62.9515 55.332 -60.4644 60.431 178.7146 55.1706 176.066 -65.6505 174.6769 -64.6516 53.1328 -63.2449 57.4266 175.211 51.8353 172.5068</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000006"
                                 y3="0.000053"
                                 z3="-1.576254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.047606"
                                 y3="-3.080244"
                                 z3="0.106445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.103538"
                                 y3="4.31733"
                                 z3="-1.177008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.047514"
                                 y3="3.08023"
                                 z3="0.10685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.103362"
                                 y3="-4.31726"
                                 z3="-1.177567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.273887"
                                 y3="0.062405"
                                 z3="0.506504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.273867"
                                 y3="-0.062517"
                                 z3="0.506498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.749002"
                                 y3="-0.174031"
                                 z3="1.944127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.748981"
                                 y3="0.173729"
                                 z3="1.944152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000008"
                                 y3="0.000007"
                                 z3="-0.370884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.234018"
                                 y3="-1.050431"
                                 z3="0.050716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.876097"
                                 y3="1.477759"
                                 z3="0.385181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.234006"
                                 y3="1.050374"
                                 z3="0.050858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.876063"
                                 y3="-1.477859"
                                 z3="0.384983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.55334"
                                 y3="-1.068966"
                                 z3="0.835233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.376459"
                                 y3="1.817275"
                                 z3="-1.026765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.553329"
                                 y3="1.068797"
                                 z3="0.835376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.376375"
                                 y3="-1.817196"
                                 z3="-1.027023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.384657"
                                 y3="-2.19035"
                                 z3="0.427031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.781194"
                                 y3="3.209835"
                                 z3="-1.110581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.384642"
                                 y3="2.190245"
                                 z3="0.427341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.781127"
                                 y3="-3.20974"
                                 z3="-1.111024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.897209"
                                 y3="-1.227647"
                                 z3="2.247052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.296698"
                                 y3="0.426865"
                                 z3="2.689994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.897189"
                                 y3="1.227305"
                                 z3="2.247218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.296674"
                                 y3="-0.427267"
                                 z3="2.68994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.441598"
                                 y3="-0.939268"
                                 z3="-1.036724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.732115"
                                 y3="-2.037167"
                                 z3="0.143432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.709015"
                                 y3="1.587631"
                                 z3="1.10973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.117793"
                                 y3="2.226111"
                                 z3="0.700674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.441583"
                                 y3="0.939356"
                                 z3="-1.036598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.732108"
                                 y3="2.037101"
                                 z3="0.143707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.708999"
                                 y3="-1.587832"
                                 z3="1.109495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.117758"
                                 y3="-2.226242"
                                 z3="0.700397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.114261"
                                 y3="-0.115792"
                                 z3="0.683261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.358836"
                                 y3="-1.130144"
                                 z3="1.932033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.229995"
                                 y3="1.158968"
                                 z3="-1.314723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.582498"
                                 y3="1.605122"
                                 z3="-1.790544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.114254"
                                 y3="0.115647"
                                 z3="0.683259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.358827"
                                 y3="1.129809"
                                 z3="1.932186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.229891"
                                 y3="-1.158841"
                                 z3="-1.314937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.582379"
                                 y3="-1.60496"
                                 z3="-1.790741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C17H20N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.148005 0.000000 5.331997 7.755692 0.000000 6.147991 11.826364 8.343762 0.000000 5.331889 8.343691 10.633990 7.755792 0.000000 2.442241 4.927194 4.928105 7.016203 6.416998 0.000000 2.442237 7.016248 6.417081 4.927168 4.928079 2.550815 0.000000 3.603385 5.504648 5.954632 6.896767 6.461581 1.548601 2.484192 0.000000 3.603388 6.896806 6.461654 5.504617 5.954597 2.484194 1.548601 1.537820 0.000000 1.205370 5.932456 5.377826 5.932409 5.377773 1.548054 1.548052 2.439376 2.439376 0.000000 2.956579 3.469802 5.574606 8.371751 6.377184 1.538830 3.672733 2.560928 3.739245 2.504390 0.000000 3.090398 5.559816 3.465575 7.112086 7.798682 1.542920 3.508481 2.535560 3.319928 2.505014 2.575212 0.000000 2.956599 8.371796 6.377306 3.469766 5.574612 3.672739 1.538831 3.739247 2.560931 2.504387 4.937268 4.145766 0.000000 3.090357 7.112131 7.798747 5.559823 3.465548 3.508471 1.542919 3.319919 2.535560 2.505008 4.145744 4.776440 2.575214 0.000000 4.425410 2.609445 5.767462 9.577111 7.675576 2.565925 4.941956 3.145611 4.613454 3.901742 1.535064 3.082450 6.212908 5.463363 0.000000 3.041671 5.692529 2.607967 7.615479 8.227010 2.578012 4.382852 3.929391 4.614755 3.062705 3.066756 1.535977 4.796436 5.561914 3.630767 0.000000 4.425422 9.577158 7.675711 2.609445 5.767497 4.941963 2.565927 4.613459 3.145616 3.901741 6.212906 5.463387 1.535064 3.082455 7.421238 6.260206 0.000000 3.041584 7.615480 8.227050 5.692577 2.607967 4.382809 2.578005 4.614727 3.929386 3.062669 4.796371 5.561885 3.066766 1.535976 6.260141 5.983211 3.630800 0.000000 5.294920 1.155071 6.823790 10.809597 7.947887 3.841629 6.045898 4.425507 5.851903 4.965831 2.462981 4.444058 7.379058 6.301272 1.454379 4.712477 8.590716 6.925682 0.000000 4.272535 6.795798 1.155363 7.923863 9.554562 3.846200 5.455891 4.991152 5.568794 4.311049 4.449481 2.461014 5.582512 6.775045 4.763459 1.452604 6.963977 7.202676 5.839293 0.000000 5.294948 10.809641 7.948035 1.155070 6.823857 6.045901 3.841630 5.851901 4.425504 4.965829 7.379057 6.301291 2.462982 4.444069 8.590715 6.925750 1.454379 4.712525 9.802562 7.399593 0.000000 4.272460 7.923892 9.554602 6.795841 1.155363 5.455865 3.846196 5.568778 4.991150 4.311032 5.582467 6.775029 4.449481 2.461014 6.963929 7.202685 4.763470 1.452604 7.399543 8.494137 5.839321 0.000000 4.114595 5.023954 6.880323 7.647091 6.105595 2.199006 3.016725 1.106271 2.183013 3.027490 2.577277 3.426953 4.451646 3.349768 3.012216 4.709311 5.203246 4.667278 4.049885 5.874891 6.549144 5.360552 0.000000 4.479336 5.748378 5.775300 7.345884 7.538254 2.213816 3.408072 1.103342 2.192068 3.351505 3.166506 2.598508 4.451929 4.359755 3.281780 4.112593 5.232059 5.687134 4.637489 4.938929 6.364490 6.655921 1.758749 0.000000 4.114614 7.647122 6.105685 5.023913 6.880302 3.016728 2.199007 2.183014 1.106272 3.027488 4.451647 3.349780 2.577282 3.426956 5.203246 4.667312 3.012225 4.709313 6.549148 5.360573 4.049881 5.874894 3.040831 2.376951 0.000000 4.479329 7.345926 7.538326 5.748364 5.775273 3.408072 2.213816 2.192067 1.103342 3.351506 4.451923 4.359761 3.166507 2.598511 5.232050 5.687158 3.281784 4.112599 6.364491 6.655936 4.637485 4.938936 2.376948 2.730407 1.758749 0.000000 2.671102 3.561164 5.299969 8.576184 6.494401 2.179094 4.117634 3.512256 4.506016 2.699434 1.112642 2.860704 5.196420 4.577502 2.181058 2.757331 6.593651 4.897317 2.735555 4.163633 7.650810 5.695386 3.640259 4.131046 5.160021 5.303286 0.000000 3.179275 3.475897 6.633551 8.494260 5.506878 2.179449 3.614829 2.771334 3.779747 2.723012 1.110923 3.526170 5.027086 3.659251 2.175514 4.079370 6.169418 4.277621 2.672054 5.495830 7.440856 4.828865 2.403665 3.570157 4.689982 4.272007 1.761112 0.000000 4.132027 5.316450 3.582747 7.962246 8.595533 2.179401 4.353186 2.764294 3.827939 3.471525 2.882101 1.109412 5.083632 5.562861 2.801025 2.174383 6.289786 6.482264 4.188913 2.750734 7.151837 7.621560 3.535807 2.416454 3.798476 4.754200 3.326258 3.876497 0.000000 3.374786 6.629777 3.441231 6.252452 8.010096 2.178002 3.315955 2.728161 3.040289 2.711682 3.521950 1.111122 3.610980 4.773073 4.099698 2.176105 4.814239 5.616269 5.500219 2.648634 5.509336 6.930534 3.790565 2.688250 2.729389 4.102103 3.845860 4.343207 1.762660 0.000000 2.671119 8.576228 6.494520 3.561136 5.299984 4.117636 2.179095 4.506017 3.512258 2.699429 5.196417 4.577520 1.112643 2.860705 6.593649 4.897384 2.181060 2.757340 7.650805 5.695432 2.735566 4.163631 5.160019 5.303290 3.640263 4.131048 5.232082 5.260410 5.617441 4.164494 0.000000 3.179316 8.494300 5.507014 3.475830 6.633552 3.614838 2.179449 3.779752 2.771335 2.723010 5.027092 3.659278 1.110924 3.526171 6.169426 4.277692 2.175515 4.079374 7.440862 4.828917 2.672048 5.495829 4.689984 4.272014 2.403668 3.570156 5.260419 5.347944 4.567143 2.909961 1.761113 0.000000 4.131989 7.962306 8.595616 5.316460 3.582730 4.353190 2.179402 3.827952 2.764312 3.471523 5.083624 5.562876 2.882093 1.109412 6.289780 6.482302 2.801020 2.174386 7.151835 7.621585 4.188911 2.750726 3.798487 4.754218 3.535826 2.416481 5.617432 4.567130 6.280003 5.418268 3.326245 3.876493 0.000000 3.374748 6.252504 8.010139 6.629776 3.441181 3.315941 2.177997 3.040268 2.728147 2.711684 3.610958 4.773065 3.521949 1.111121 4.814211 5.616286 4.099696 2.176101 5.509318 6.930541 5.500223 2.648643 2.729364 4.102081 3.790553 2.688234 4.164482 2.909937 5.418244 4.982081 3.845865 4.343204 1.762662 0.000000 4.695309 3.160985 4.912711 9.720336 8.556231 2.851442 5.391290 3.594182 5.032374 4.248730 2.192938 2.763627 6.485397 6.150462 1.116364 3.111413 7.760047 6.924464 2.107738 4.006836 8.809918 7.767776 3.745809 3.501445 5.418902 5.779446 2.536585 3.107687 2.249054 3.803108 6.859325 6.253487 6.993243 5.641659 0.000000 4.986698 3.160317 6.277443 9.577331 7.847759 2.793084 4.963256 2.779484 4.309802 4.226392 2.193382 3.375267 6.290736 5.469775 1.115592 4.290318 7.335941 6.490046 2.107457 5.331659 8.558653 7.161289 2.483617 2.692804 4.875516 4.768882 3.113082 2.582248 2.912860 4.219356 6.836700 6.256777 6.140413 4.770561 1.777360 0.000000 3.441557 4.826422 3.163891 8.615641 8.373727 2.888888 5.009356 4.307240 5.236718 3.559050 2.781697 2.196438 5.633108 5.992803 3.112965 1.115711 7.116498 6.353873 3.947769 2.109301 7.879151 7.433753 4.880990 4.506814 5.452132 6.248536 2.258638 3.819050 2.516574 3.108378 5.682638 5.246008 6.978065 5.867138 2.529601 3.974677 0.000000 2.264166 6.128474 3.169552 7.052170 7.576783 2.784178 4.026940 4.219937 4.629539 2.663851 3.296465 2.199136 4.273665 5.118528 4.234344 1.121936 5.793084 5.288469 5.212997 2.115260 6.392820 6.533442 4.979597 4.641680 4.753432 5.700436 2.789304 4.126611 3.111420 2.609166 4.147880 3.861935 6.084581 5.308062 3.935871 4.949206 1.771921 0.000000 4.695306 9.720397 8.556358 3.161008 4.912763 5.391302 2.851453 5.032391 3.594202 4.248734 6.485399 6.150488 2.192938 2.763644 7.760052 6.924527 1.116365 3.111458 8.809924 7.767822 2.107738 4.006854 5.418916 5.779467 3.745832 3.501468 6.859328 6.253483 6.993255 5.641691 2.536579 3.107687 2.249057 3.803121 8.231769 7.678444 7.682346 6.386800 0.000000 4.986708 9.577369 7.847900 3.160326 6.277451 4.963261 2.793078 4.309803 2.779483 4.226388 6.290731 5.469801 2.193383 3.375257 7.335937 6.490108 1.115592 4.290334 8.558650 7.161340 2.107458 5.331655 4.875508 4.768890 2.483629 2.692796 6.836698 6.256762 6.140419 4.770600 3.113083 2.582257 2.912846 4.219333 7.678436 7.087622 7.345464 6.204944 1.777361 0.000000 3.441447 8.615630 8.373756 4.826485 3.163936 5.009302 2.888872 5.236692 4.307240 3.558990 5.633033 5.992760 2.781693 2.196440 7.116427 6.353855 3.113010 1.115713 7.879074 7.433723 3.947830 2.109302 5.452105 6.248515 4.880998 4.506836 5.682552 5.245932 6.978017 5.867107 2.258613 3.819037 2.516591 3.108379 7.682273 7.345404 6.863116 5.569989 2.529665 3.974714 0.000000 2.264070 7.052126 7.576807 6.128541 3.169534 4.026872 2.784173 4.629485 4.219919 2.663806 4.273564 5.118481 3.296499 2.199132 5.792982 5.288454 4.234396 1.121935 6.392708 6.533425 5.213075 2.115261 4.753367 5.700384 4.979591 4.641669 4.147780 3.861826 6.084524 5.308030 2.789356 4.126635 3.111420 2.609144 6.386706 6.204845 5.569994 4.507890 3.935931 4.949234 1.771922 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3009592 0.1833004 0.1321425</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.02998 -9.97425 -9.97425 -9.96564 -9.96563 -9.96496 -9.96495 -9.96182 -9.96182 -9.95782 -9.95782 -9.95572 -9.95572 -9.95012 -9.95011 -9.94026 -9.94017 -1.03992 -0.87105 -0.87099 -0.86710 -0.86703 -0.83677 -0.80609 -0.76027 -0.76026 -0.75719 -0.71098 -0.68244 -0.64371 -0.63645 -0.61498 -0.60511 -0.55157 -0.51985 -0.50668 -0.50084 -0.49075 -0.47805 -0.47654 -0.47015 -0.46611 -0.45468 -0.45128 -0.44334 -0.42798 -0.42495 -0.40922 -0.40810 -0.40046 -0.39888 -0.38470 -0.38133 -0.37455 -0.37285 -0.36624 -0.35434 -0.34736 -0.34129 -0.33244 -0.32883 -0.31649 -0.31626 -0.31454 -0.31400 -0.31362 -0.31328 -0.31166 -0.31144 -0.30895 -0.30858 -0.30586 -0.30429 -0.24363</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.11165 -0.02325 -0.02227 -0.02111 -0.01987 -0.01636 -0.01535 -0.01471 -0.01249 0.02615 0.02752 0.03311 0.04119 0.04819 0.05613 0.05809 0.06690 0.07142 0.07720 0.07808 0.09038 0.09186 0.09994 0.10032 0.10745 0.11663 0.11718 0.12946 0.13418 0.13520 0.13569 0.14763 0.15132 0.15752 0.15973 0.16564 0.17035 0.17113 0.18222 0.19067 0.19590 0.19841 0.20469 0.21307 0.22161 0.22416 0.23012 0.23881 0.24150 0.25335 0.25603 0.26220 0.26897 0.27937 0.27961 0.28054 0.28509 0.29926 0.30656 0.31281 0.32236 0.32267 0.32710 0.33057 0.33340 0.34230 0.34483 0.35421 0.36630 0.37031 0.37257 0.37659 0.39507 0.39993 0.40086 0.40918 0.41622 0.42435 0.42733 0.43150 0.43757 0.44792 0.44897 0.45718 0.46753 0.47137 0.48062 0.48240 0.48774 0.49663 0.51925 0.55129 0.55465 0.56176 0.56791 0.57820 0.59265 0.60090 0.60271 0.61534 0.61787 0.62683 0.63273 0.64387 0.64509 0.65073 0.69299 0.69470 0.72087 0.72669 0.77214 0.78485 0.80106 0.81235 0.81806 0.83182 0.85533 0.85772 0.88123 0.89234 0.90096 0.90937 0.93296 0.93549 0.94273 0.94846 0.94894 0.97375 0.97915 1.01397 1.02255 1.03495 1.05045 1.05139 1.07929 1.09210 1.10744 1.12434 1.12490 1.15844 1.16637 1.21018 1.22484 1.22915 1.24309 1.25168 1.25822 1.27372 1.28310 1.29341 1.30072 1.30102 1.32127 1.38804 1.40412 1.45677 1.48601 1.51017 1.76081 22.36270 22.45657 22.46804 22.46928 22.50736 22.54217 22.54542 22.59446 22.60543 22.62615 22.63998 22.64919 22.65115 22.65386 22.66635 22.66806 22.71883 31.48072 31.48159 31.48513 31.48584 41.54946</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                     <array dataType="xsd:string"
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                            size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|24  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.13243 0.85916 0.97199 0.84980 1.34386 0.96318 1.10579 0.39632 0.34159 0.17574 1.16036 0.82965 0.94873 0.72934 0.91103 0.98608 0.84711 0.18614 0.17035 0.20247 1.16035 0.82966 0.94780 0.72770 0.84899 1.07202 0.82554 0.20109 0.15203 0.21147 1.16036 0.82965 0.94873 0.72934 0.91102 0.98611 0.84710 0.18614 0.17034 0.20247 1.16035 0.82966 0.94780 0.72769 0.84898 1.07202 0.82554 0.20109 0.15203 0.21147 1.17430 0.81381 0.71938 0.54368 0.87281 0.86304 0.86912 -0.07076 -0.09139 -0.09913 1.17430 0.81381 0.71938 0.54368 0.87281 0.86304 0.86912 -0.07076 -0.09139 -0.09913 1.17426 0.81413 0.71777 0.68161 0.86926 0.92746 0.87768 0.14264 0.25907 0.13132 1.17426 0.81413 0.71777 0.68161 0.86926 0.92746 0.87768 0.14264 0.25908 0.13131 1.17465 0.81347 0.78871 0.45038 0.93803 0.64025 0.88227 0.09885 0.18409 0.06562 1.17427 0.81413 0.72047 0.68183 0.85043 0.89947 0.91751 0.09394 0.16890 0.20134 1.17428 0.81409 0.72151 0.68408 0.91446 0.87677 0.87101 0.24434 0.11954 0.11890 1.17427 0.81413 0.72047 0.68183 0.85043 0.89947 0.91751 0.09394 0.16889 0.20136 1.17428 0.81409 0.72151 0.68408 0.91446 0.87678 0.87101 0.24435 0.11955 0.11889 1.17419 0.81420 0.72229 0.66149 0.88500 0.88932 0.93207 0.07831 0.12927 0.16652 1.17418 0.81421 0.72056 0.66577 0.94658 0.85238 0.91219 0.18604 0.08084 0.10427 1.17419 0.81420 0.72229 0.66149 0.88500 0.88931 0.93208 0.07831 0.12926 0.16653 1.17418 0.81421 0.72056 0.66577 0.94658 0.85239 0.91219 0.18605 0.08085 0.10426 1.17458 0.81368 0.78110 0.30573 0.85049 0.89209 0.80790 0.18395 0.16320 0.20517 1.17458 0.81368 0.78137 0.31021 0.80635 0.94696 0.79577 0.20843 0.13535 0.21015 1.17458 0.81368 0.78111 0.30574 0.85048 0.89210 0.80789 0.18396 0.16319 0.20517 1.17458 0.81368 0.78137 0.31021 0.80634 0.94697 0.79577 0.20843 0.13535 0.21015 0.51489 0.24741 0.51507 0.24090 0.51489 0.24741 0.51507 0.24090 0.50974 0.23183 0.51105 0.24612 0.51222 0.24104 0.51167 0.23981 0.50974 0.23184 0.51104 0.24612 0.51222 0.24104 0.51167 0.23981 0.50300 0.24095 0.50305 0.23040 0.50278 0.24475 0.49358 0.20197 0.50300 0.24095 0.50305 0.23040 0.50278 0.24475 0.49358 0.20196</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -0.0003 5.4476</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.9431 -198.4847 -126.5836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6732 0.0008 -0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2726 -31.8142 40.0868 7.6732 0.0008 -0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0232 0.0045 0.8425 -0.0087 -0.0013 39.3744 0.0003 0.0110 60.0252 28.0732</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8105.9717 -5211.0756 -945.5159 875.8092 0.0710 -266.6838 -0.1905 -0.0001 -0.1045 -2998.9310 -1209.2072 -825.7612 -0.1130 -0.0082 -30.0248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.00005"
                                 y3="-0.000102"
                                 z3="-1.636454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.195205"
                                 y3="-3.084081"
                                 z3="-0.061603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.179131"
                                 y3="4.450304"
                                 z3="-0.912079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.196266"
                                 y3="3.083199"
                                 z3="-0.060892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.177687"
                                 y3="-4.450467"
                                 z3="-0.912745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.28113"
                                 y3="0.005632"
                                 z3="0.493435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281192"
                                 y3="-0.005376"
                                 z3="0.493454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.726815"
                                 y3="-0.277096"
                                 z3="1.922443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.726892"
                                 y3="0.277291"
                                 z3="1.922471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.000041"
                                 y3="0.000415"
                                 z3="-0.378762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.274435"
                                 y3="-1.070623"
                                 z3="-0.02338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.877837"
                                 y3="1.458709"
                                 z3="0.442917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.27485"
                                 y3="1.070654"
                                 z3="-0.023147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.87744"
                                 y3="-1.458634"
                                 z3="0.442717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.61096"
                                 y3="-1.108086"
                                 z3="0.770637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.419004"
                                 y3="1.895668"
                                 z3="-0.948453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611356"
                                 y3="1.10756"
                                 z3="0.770927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.418396"
                                 y3="-1.895577"
                                 z3="-0.948741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.491869"
                                 y3="-2.197179"
                                 z3="0.315165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.841608"
                                 y3="3.306129"
                                 z3="-0.938703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.492621"
                                 y3="2.196462"
                                 z3="0.315684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.840532"
                                 y3="-3.30618"
                                 z3="-0.939211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.719603"
                                 y3="-1.367516"
                                 z3="2.113508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.339575"
                                 y3="0.189617"
                                 z3="2.713389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.719699"
                                 y3="1.367699"
                                 z3="2.113602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.339636"
                                 y3="-0.18949"
                                 z3="2.713389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.47934"
                                 y3="-0.90827"
                                 z3="-1.096785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.794084"
                                 y3="-2.064664"
                                 z3="0.051122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.690595"
                                 y3="1.528371"
                                 z3="1.19066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.106855"
                                 y3="2.183483"
                                 z3="0.766353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.479742"
                                 y3="0.908417"
                                 z3="-1.096573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.794809"
                                 y3="2.064833"
                                 z3="0.051503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.690211"
                                 y3="-1.528661"
                                 z3="1.190413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.106242"
                                 y3="-2.183207"
                                 z3="0.766089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.160921"
                                 y3="-0.153828"
                                 z3="0.665107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.413841"
                                 y3="-1.247448"
                                 z3="1.850954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.284707"
                                 y3="1.276439"
                                 z3="-1.25005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.646007"
                                 y3="1.751643"
                                 z3="-1.726024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.161025"
                                 y3="0.153151"
                                 z3="0.665249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.414238"
                                 y3="1.246791"
                                 z3="1.851261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.28429"
                                 y3="-1.276595"
                                 z3="-1.250294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.645408"
                                 y3="-1.751188"
                                 z3="-1.726254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C17H20N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.243536 0.000000 5.517067 7.845688 0.000000 6.244182 12.083791 8.528820 0.000000 5.516057 8.526240 10.937681 7.845792 0.000000 2.485535 5.017407 5.033189 7.192730 6.458732 0.000000 2.485530 7.192373 6.459342 5.017409 5.033183 2.562346 0.000000 3.642912 5.637562 6.032967 7.092820 6.379691 1.558610 2.479503 0.000000 3.642965 7.092714 6.380104 5.637567 6.032955 2.479535 1.558602 1.555830 0.000000 1.257692 6.050230 5.494823 6.050236 5.494809 1.549889 1.549885 2.429173 2.429125 0.000000 2.986855 3.547727 5.664707 8.547925 6.476106 1.553086 3.747579 2.609796 3.822455 2.539027 0.000000 3.158856 5.647690 3.532566 7.275694 7.893954 1.571638 3.482178 2.554774 3.220162 2.515592 2.602353 0.000000 2.987306 8.547808 6.477511 3.547736 5.664740 3.747816 1.553085 3.822532 2.609796 2.539021 5.028028 4.196739 0.000000 3.158300 7.274525 7.894298 5.647697 3.532561 3.481840 1.571638 3.219901 2.554774 2.515607 4.195934 4.755312 2.602358 0.000000 4.478963 2.665898 5.823548 9.789052 7.751840 2.597174 5.022545 3.214886 4.697121 3.948319 1.555046 3.114410 6.326118 5.509351 0.000000 3.149462 5.769895 2.665574 7.758243 8.461540 2.635533 4.402785 3.978248 4.556096 3.125430 3.110554 1.555540 4.854803 5.625489 3.660405 0.000000 4.479278 9.788691 7.753526 2.665898 5.823615 5.022715 2.597168 4.697126 3.214893 3.948310 6.325973 5.510185 1.555045 3.114409 7.554531 6.320018 0.000000 3.148678 7.756704 8.461907 5.770013 2.665574 4.402381 2.635530 4.555824 3.978241 3.125396 4.853813 5.625439 3.110604 1.555541 6.318982 6.146054 3.660498 0.000000 5.367802 1.192992 6.886105 11.040098 8.087469 3.897820 6.177704 4.521691 5.995156 5.048585 2.510131 4.496110 7.522079 6.413253 1.472949 4.758665 8.763063 7.031371 0.000000 4.415092 6.866113 1.193218 8.088737 9.818216 3.921657 5.478560 5.049555 5.485833 4.395025 4.507268 2.500137 5.658068 6.846948 4.795731 1.472444 7.028320 7.397667 5.880642 0.000000 5.368327 11.039948 8.089685 1.192992 6.886200 6.177988 3.897815 5.995221 4.521692 5.048579 7.522091 6.414297 2.510131 4.496114 8.763278 7.032715 1.472950 4.758777 10.001257 7.523015 0.000000 4.414140 8.086568 9.818357 6.866228 1.193218 5.478017 3.921655 5.485469 5.049550 4.395004 5.656796 6.846711 4.507310 2.500139 7.026873 7.397433 4.795815 1.472443 7.521133 8.718333 5.880750 0.000000 4.055852 5.263906 7.003606 7.715853 5.818218 2.196699 2.912590 1.107056 2.198689 2.932667 2.659311 3.481369 4.413244 3.089413 3.198523 4.786642 5.165823 4.416248 4.260560 5.971755 6.565165 5.074649 0.000000 4.555406 5.769190 5.889095 7.667247 7.421919 2.228331 3.440139 1.104034 2.214390 3.375169 3.154690 2.656194 4.618325 4.268708 3.258451 4.181491 5.396989 5.646377 4.624417 5.030559 6.617471 6.560135 1.780137 0.000000 4.056068 7.715954 5.818769 5.264126 7.003680 2.912642 2.196699 2.198703 1.107056 2.932448 4.413268 3.089767 2.659404 3.481434 5.166011 4.416604 3.198770 4.786699 6.565300 5.075133 4.260786 5.971829 3.090792 2.447086 0.000000 4.555381 7.667032 7.422329 5.768945 5.889245 3.440158 2.228324 2.214383 1.104034 3.375200 4.618204 4.268927 3.154556 2.656296 5.396898 5.646623 3.258252 4.181585 6.617306 6.560482 4.624183 5.030699 2.447053 2.705900 1.780142 0.000000 2.695067 3.630658 5.407230 8.713198 6.677050 2.190827 4.181589 3.547600 4.560854 2.736530 1.104783 2.887053 5.260339 4.653440 2.192660 2.808506 6.681953 4.998451 2.775818 4.232893 7.761615 5.837451 3.689657 4.125754 5.071535 5.442302 0.000000 3.213914 3.552399 6.729854 8.682053 5.598178 2.178277 3.727419 2.799340 3.916889 2.769158 1.106528 3.546079 5.137311 3.741752 2.175726 4.132058 6.308717 4.332817 2.713913 5.560798 7.599332 4.899161 2.427748 3.517958 4.728006 4.519308 1.767630 0.000000 4.191465 5.395919 3.632888 8.135506 8.637567 2.188938 4.314345 2.766162 3.712138 3.469476 2.898595 1.106594 5.132103 5.508953 2.823897 2.187345 6.329917 6.511701 4.229752 2.778023 7.267085 7.648699 3.622516 2.436436 3.536629 4.638159 3.348769 3.874556 0.000000 3.430272 6.719177 3.499992 6.420526 8.073783 2.201793 3.250899 2.745073 2.886660 2.702276 3.546283 1.106491 3.646592 4.719722 4.135817 2.178333 4.839333 5.657532 5.554466 2.678977 5.617598 6.973321 3.817642 2.796535 2.411821 3.925209 3.861856 4.362407 1.765628 0.000000 2.695506 8.712979 6.678462 3.630677 5.407270 4.181783 2.190828 4.560911 3.547596 2.736537 5.260280 4.654175 1.104782 2.887060 6.682022 4.999432 2.192662 2.808559 7.761514 5.838725 2.775826 4.232938 5.071519 5.442395 3.689704 4.125658 5.281368 5.331229 5.687545 4.237920 0.000000 3.214704 8.682419 5.599915 3.552409 6.729879 3.727870 2.178277 3.917096 2.799335 2.769141 5.137649 3.742849 1.106528 3.546083 6.309272 4.334138 2.175727 4.132094 7.599776 4.900784 2.713910 5.560830 4.728124 4.519562 2.427779 3.517783 5.331628 5.471097 4.658790 2.990776 1.767629 0.000000 4.191018 8.134288 8.638152 5.395862 3.632886 4.314091 2.188945 3.711919 2.766223 3.469495 5.131354 5.509101 2.898567 1.106594 6.329127 6.511901 2.823852 2.187348 7.266034 7.649140 4.229701 2.778034 3.536227 4.638007 3.622719 2.436572 5.686864 4.657702 6.188580 5.327058 3.348724 3.874540 0.000000 3.429551 6.419102 8.073670 6.719169 3.499977 3.250370 2.201792 2.886262 2.745028 2.702327 3.645556 4.719398 3.546287 1.106491 4.838171 5.657229 4.135792 2.178330 5.616260 6.973137 5.554451 2.678969 2.411348 3.924830 3.817609 2.796669 4.237000 2.989502 5.326542 4.895486 3.861885 4.362409 1.765627 0.000000 4.757572 3.191274 4.964822 9.927858 8.649040 2.889307 5.446843 3.659122 5.065327 4.292675 2.207568 2.803947 6.587276 6.181729 1.106436 3.136604 7.874680 6.994684 2.099350 4.035356 8.973837 7.844202 3.926013 3.503343 5.313533 5.869656 2.549737 3.103255 2.295182 3.847154 6.951999 6.385115 7.007433 5.645492 0.000000 5.037115 3.194425 6.336704 9.825660 7.832343 2.821616 5.042706 2.857761 4.413117 4.264198 2.200599 3.415429 6.422387 5.479542 1.106960 4.324992 7.487717 6.501795 2.103041 5.370726 8.759549 7.151263 2.709662 2.666745 4.898380 4.945565 3.110868 2.555553 2.943508 4.274322 6.933252 6.429561 6.146124 4.741701 1.777742 0.000000 3.545207 4.906785 3.193554 8.752450 8.641399 2.944319 5.052751 4.361307 5.211153 3.630008 2.834444 2.208765 5.697045 6.082257 3.142543 1.106276 7.188085 6.532830 3.996644 2.100694 7.986539 7.656081 4.988365 4.546820 5.230464 6.264372 2.333465 3.883038 2.524581 3.103490 5.778224 5.302555 7.037336 5.942593 2.545828 4.000363 0.000000 2.405438 6.225056 3.208699 7.166757 7.899089 2.847400 4.072062 4.274577 4.595201 2.755247 3.355459 2.200877 4.328585 5.236792 4.274623 1.105841 5.855721 5.515954 5.278123 2.113236 6.484535 6.806590 5.032830 4.716165 4.526223 5.691260 2.857537 4.212407 3.106133 2.586332 4.257821 3.885473 6.169990 5.410041 3.958929 4.991447 1.771358 0.000000 4.757630 9.927085 8.650514 3.191267 4.964909 5.446865 2.889305 5.065238 3.659138 4.292677 6.586879 6.182376 2.207568 2.803950 7.874362 6.995512 1.106436 3.136719 8.973248 7.845432 2.099350 4.035463 5.313230 5.869652 3.926268 3.503215 6.951678 6.384292 7.007995 5.646506 2.549737 3.103255 2.295121 3.847134 8.327606 7.793983 7.769754 6.480353 0.000000 5.037418 9.825375 7.833968 3.194424 6.336753 5.042881 2.821603 4.413119 2.857767 4.264176 6.422280 5.480365 2.200599 3.415417 7.487763 6.502780 1.106960 4.325065 8.759398 7.152648 2.103040 5.370793 4.898165 4.945667 2.709978 2.666485 6.933219 6.429063 6.146924 4.742857 3.110869 2.555557 2.943479 4.274264 7.794340 7.269380 7.382065 6.217549 1.777742 0.000000 3.544684 8.751104 8.642197 4.906947 3.193552 5.052500 2.944326 5.210971 4.361340 3.629960 5.696241 6.082467 2.834508 2.208768 7.187283 6.533140 3.142691 1.106276 7.985411 7.656701 3.996808 2.100693 5.230161 6.264239 4.988508 4.546896 5.777427 5.301379 7.037425 5.943161 2.333496 3.883088 2.524583 3.103489 7.769204 7.381297 7.047674 5.805546 2.546006 4.000501 0.000000 2.404490 7.165309 7.899213 6.225216 3.208705 4.071617 2.847387 4.594930 4.274528 2.755191 4.327600 5.236602 3.355527 2.200877 5.854695 5.515793 4.274729 1.105841 6.483246 6.806615 5.278264 2.113234 4.525953 5.690982 5.032781 4.716230 4.256794 3.884255 6.169670 5.410146 2.857640 4.212453 3.106135 2.586332 6.479477 6.216604 5.805113 4.806582 3.959055 4.991518 1.771358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2957903 0.1783889 0.1265413</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= 246 246 247 247 247 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 13057 LenP2D= 41559.</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= 260 RedAO= T EigKep= 1.38D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42.</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">-952.299001359315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.418655416245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119654056930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.524044032146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105388615901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.918268969560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.605775062586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.609822413835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691553444275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.660442684731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050620270896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661032394699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589709968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661046893693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014498994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661036039592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010854101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661037815721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001776129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661036584013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001231708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661039703533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003119520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661039729833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661039730647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661039730907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.661039731009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</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">-952.661039731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.487384046824e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.620461612991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.015314457845e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.84429426e-05 -1.30084229e-04 2.14326324e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000927 0.000005543 -0.077924330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048621958 -0.066508450 -0.024464038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023560305 0.082389852 -0.004143856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048619451 0.066514763 -0.024455961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023556516 -0.082390012 -0.004153504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335908 -0.007887325 0.005588172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004335469 0.007889808 0.005589789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006278957 -0.004000070 0.006205875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006279104 0.003999858 0.006206186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001045 -0.000006938 0.075976402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002472820 -0.003678500 -0.013750842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558394 0.006265716 0.006808379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472193 0.003681667 -0.013750174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558756 -0.006266756 0.006806518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463520 0.011284926 0.009392807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002747786 -0.010713201 -0.013656075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466254 -0.011288584 0.009392112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002741608 0.010715342 -0.013655623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039195993 0.059204100 0.023925854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018410299 -0.071727086 0.000373364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039196320 -0.059208965 0.023917581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018411160 0.071726546 0.000382692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305876 -0.001342833 -0.002298665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580713 0.001197977 0.000259475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305800 0.001342670 -0.002298625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580927 -0.001198114 0.000259440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431443 -0.000548411 0.003762805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170169 0.002427136 0.001943694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001106468 -0.000603507 -0.000891720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339696 -0.000977092 -0.001362191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431541 0.000547797 0.003763167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170347 -0.002427754 0.001943446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106519 0.000603816 -0.000891543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339610 0.000976539 -0.001361463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463845 -0.006091684 -0.000317807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000980673 -0.001483991 -0.004994751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548980 0.005258265 0.001878442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006379198 0.003503028 0.006714603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464425 0.006091973 -0.000316422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980543 0.001484588 -0.004994828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550002 -0.005258129 0.001878486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006380192 -0.003504506 0.006713127</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082390012</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022900345</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683070093759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683101865362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031771603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683101986531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102035408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102255291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102262929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102264030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102264100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683102264078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-952.683102264</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.476334913348e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.574767645978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.993161319493e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.809536 -14.033443 -14.033443 -14.030894 -14.030886 -10.031914 -9.976194 -9.976192 -9.972560 -9.972545 -9.969358 -9.969346 -9.968646 -9.968642 -9.966304 -9.966297 -9.959698 -9.959696 -9.951984 -9.951980 -9.946145 -9.946073 -1.005717 -0.856518 -0.856334 -0.854115 -0.853963 -0.833432 -0.799388 -0.757568 -0.756557 -0.754316 -0.709795 -0.680776 -0.643692 -0.636636 -0.617610 -0.607903 -0.548657 -0.516664 -0.503282 -0.498096 -0.490283 -0.477355 -0.473546 -0.469607 -0.467691 -0.454856 -0.453290 -0.443991 -0.424720 -0.419082 -0.408925 -0.403896 -0.401991 -0.396058 -0.385650 -0.374540 -0.373561 -0.367822 -0.367407 -0.357090 -0.343303 -0.340344 -0.334329 -0.332068 -0.317996 -0.317478 -0.315921 -0.314722 -0.309789 -0.308741 -0.308336 -0.308167 -0.305483 -0.305245 -0.304169 -0.303020 -0.244473 -0.120531 -0.034496 -0.032965 -0.032465 -0.031367 -0.028756 -0.028654 -0.027354 -0.025323 0.021531 0.025841 0.027458 0.042322 0.046482 0.050765 0.054432 0.070336 0.071479 0.076323 0.077988 0.088518 0.093319 0.099628 0.099915 0.103283 0.109547 0.112048 0.124596 0.124939 0.129004 0.132011 0.137821 0.146223 0.148709 0.150880 0.155113 0.161067 0.161379 0.177596 0.182795 0.190971 0.193290 0.202022 0.205017 0.216319 0.219044 0.223632 0.232179 0.232683 0.244653 0.250223 0.258026 0.262151 0.273885 0.277263 0.279101 0.283707 0.287219 0.297340 0.305545 0.312491 0.316017 0.320225 0.323372 0.324382 0.331815 0.337646 0.347269 0.360255 0.365542 0.366484 0.371893 0.382841 0.387057 0.391670 0.398725 0.410135 0.418000 0.420605 0.425033 0.427604 0.438680 0.444258 0.448081 0.464739 0.468541 0.474211 0.476087 0.487620 0.507113 0.513972 0.522988 0.545797 0.550818 0.564671 0.580207 0.584119 0.586206 0.595062 0.604997 0.616348 0.621339 0.623345 0.630383 0.644210 0.655965 0.685691 0.691070 0.718838 0.733718 0.768186 0.770118 0.772412 0.787067 0.793526 0.817707 0.833039 0.834038 0.856080 0.865801 0.893889 0.898111 0.908197 0.910592 0.927295 0.935700 0.937967 0.948829 0.974441 1.009327 1.012939 1.036581 1.048912 1.065876 1.076249 1.093539 1.105017 1.116429 1.119518 1.157262 1.169801 1.195821 1.211983 1.219161 1.226721 1.251432 1.254267 1.257678 1.279949 1.291665 1.292977 1.300906 1.307038 1.385287 1.398423 1.437362 1.471596 1.498374 1.766594 22.357134 22.444966 22.455888 22.459757 22.494780 22.540172 22.540223 22.587495 22.598831 22.611128 22.625038 22.631517 22.633837 22.643468 22.648138 22.669288 22.702983 31.465056 31.465653 31.467399 31.467960 41.551884</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.115800 22.047925 22.047927 22.047941 22.047941 15.953557 15.956709 15.956941 15.956514 15.958146 15.956602 15.956602 15.948858 15.949212 15.949072 15.949095 15.957165 15.957245 15.956739 15.957191 15.957529 15.955869 2.632237 2.176554 2.195405 2.188043 2.198118 1.439763 1.392940 1.453800 1.480663 1.470333 1.534966 1.545870 1.373170 1.438737 1.533504 1.401711 1.334903 1.139138 1.170068 1.210757 1.335788 1.049157 1.640858 1.064203 1.161083 1.266190 1.088952 1.315285 1.348399 1.175285 1.289719 1.224239 1.336783 1.210520 1.269218 1.338022 1.526834 1.349640 1.343747 1.201924 1.564169 1.347433 1.419881 1.409315 1.947711 1.922225 1.939396 1.870039 1.494717 1.476101 1.431059 1.508833 1.445511 1.449835 1.478948 1.514448 2.210018 2.069530 1.763388 1.729225 1.770925 1.706222 1.737053 1.802534 1.696242 1.734047 1.285215 1.400200 1.090837 1.170704 1.030391 1.300837 1.403502 1.168695 1.269109 1.101704 1.284073 1.208988 1.111421 1.503391 0.986768 1.043542 1.439949 1.434520 1.740998 1.264904 1.640503 1.570363 1.859402 1.718221 1.077621 1.734797 1.350308 1.441581 1.449740 1.262784 1.530775 1.582803 1.557355 1.418397 1.746199 1.330517 1.860166 1.338877 1.732750 1.557332 1.478814 1.663105 1.645590 1.751786 1.463591 1.331834 1.378660 1.390884 1.906406 1.777085 1.603496 2.161191 1.556819 1.819050 1.734664 1.505643 1.780592 2.017245 1.763200 2.137153 1.934520 1.666232 1.845887 1.814145 2.093911 1.960787 1.782113 1.833798 1.562209 2.052627 1.716719 1.829099 1.892139 1.662586 1.950654 1.589902 1.827033 1.843612 1.826870 1.869859 1.768357 1.916469 2.632138 2.060164 1.958550 1.910146 2.003137 2.124339 2.000882 2.012723 2.196757 1.856404 1.814418 2.010106 1.996555 1.979330 1.943203 2.074311 1.866881 1.983849 2.139366 2.638094 3.228481 3.337325 3.287860 3.505643 2.498802 3.282082 2.923063 3.535259 3.136842 3.575402 3.525610 2.998300 3.044244 3.028885 2.975190 3.304363 3.150848 3.066394 3.007637 3.242538 2.610771 3.109081 2.678939 2.963925 2.563726 2.715395 2.810684 2.629079 2.873500 2.847725 2.854748 2.849419 2.822180 3.141300 2.867899 2.821148 3.019805 3.735645 3.822967 3.788906 3.656281 3.174486 2.995385 3.035632 2.946417 3.065014 3.270875 5.310506 57.417698 57.417228 57.416301 57.418575 57.411449 57.410387 57.409264 57.405445 57.406200 57.399731 57.385345 57.380050 57.383682 57.391056 57.382729 57.390810 57.398509 80.060934 80.060849 80.061046 80.060880 105.838950</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.476334913348D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6954.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 16:02:54 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.139862 0.028738 0.023362 0.028738 0.023360 0.405132 0.405128 -0.595187 -0.595187 -0.036315 -0.522308 -0.538988 -0.522307 -0.538988 -0.452653 -0.457038 -0.452650 -0.457036 -0.177893 -0.182841 -0.177895 -0.182843 0.237702 0.244031 0.237702 0.244031 0.258422 0.242838 0.246739 0.248519 0.258420 0.242838 0.246741 0.248519 0.256043 0.266551 0.252471 0.304452 0.256042 0.266550 0.252467 0.304456</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.03191 -9.97619 -9.97619 -9.97256 -9.97254 -9.96936 -9.96935 -9.96865 -9.96864 -9.96630 -9.96630 -9.95970 -9.95970 -9.95198 -9.95198 -9.94615 -9.94607 -1.00572 -0.85652 -0.85633 -0.85411 -0.85396 -0.83343 -0.79939 -0.75757 -0.75656 -0.75432 -0.70980 -0.68078 -0.64369 -0.63664 -0.61761 -0.60790 -0.54866 -0.51666 -0.50328 -0.49810 -0.49028 -0.47736 -0.47355 -0.46961 -0.46769 -0.45486 -0.45329 -0.44399 -0.42472 -0.41908 -0.40893 -0.40390 -0.40199 -0.39606 -0.38565 -0.37454 -0.37356 -0.36782 -0.36741 -0.35709 -0.34330 -0.34034 -0.33433 -0.33207 -0.31800 -0.31748 -0.31592 -0.31472 -0.30979 -0.30874 -0.30834 -0.30817 -0.30548 -0.30524 -0.30417 -0.30302 -0.24447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.12053 -0.03450 -0.03296 -0.03247 -0.03137 -0.02876 -0.02865 -0.02735 -0.02532 0.02153 0.02584 0.02746 0.04232 0.04648 0.05076 0.05443 0.07034 0.07148 0.07632 0.07799 0.08852 0.09332 0.09963 0.09992 0.10328 0.10955 0.11205 0.12460 0.12494 0.12900 0.13201 0.13782 0.14622 0.14871 0.15088 0.15511 0.16107 0.16138 0.17760 0.18279 0.19097 0.19329 0.20202 0.20502 0.21632 0.21904 0.22363 0.23218 0.23268 0.24465 0.25022 0.25803 0.26215 0.27388 0.27726 0.27910 0.28371 0.28722 0.29734 0.30554 0.31249 0.31602 0.32023 0.32337 0.32438 0.33182 0.33765 0.34727 0.36026 0.36554 0.36648 0.37189 0.38284 0.38706 0.39167 0.39872 0.41013 0.41800 0.42060 0.42503 0.42760 0.43868 0.44426 0.44808 0.46474 0.46854 0.47421 0.47609 0.48762 0.50711 0.51397 0.52299 0.54580 0.55082 0.56467 0.58021 0.58412 0.58621 0.59506 0.60500 0.61635 0.62134 0.62335 0.63038 0.64421 0.65596 0.68569 0.69107 0.71884 0.73372 0.76819 0.77012 0.77241 0.78707 0.79353 0.81771 0.83304 0.83404 0.85608 0.86580 0.89389 0.89811 0.90820 0.91059 0.92729 0.93570 0.93797 0.94883 0.97444 1.00933 1.01294 1.03658 1.04891 1.06588 1.07625 1.09354 1.10502 1.11643 1.11952 1.15726 1.16980 1.19582 1.21198 1.21916 1.22672 1.25143 1.25427 1.25768 1.27995 1.29167 1.29298 1.30091 1.30704 1.38529 1.39842 1.43736 1.47160 1.49837 1.76659 22.35713 22.44497 22.45589 22.45976 22.49478 22.54017 22.54022 22.58750 22.59883 22.61113 22.62504 22.63152 22.63384 22.64347 22.64814 22.66929 22.70298 31.46506 31.46565 31.46740 31.46796 41.55188</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">20  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">21  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">22  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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|24  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13253 0.85909 0.97519 0.87346 1.34397 0.95564 1.07065 0.41732 0.35151 0.20138 1.16046 0.82960 0.95559 0.75373 0.90450 0.95569 0.84307 0.19755 0.18426 0.21557 1.16045 0.82961 0.95492 0.75186 0.84232 1.04567 0.81713 0.21530 0.16081 0.22615 1.16046 0.82960 0.95559 0.75373 0.90457 0.95565 0.84305 0.19753 0.18427 0.21558 1.16045 0.82961 0.95492 0.75186 0.84228 1.04572 0.81713 0.21531 0.16080 0.22615 1.17435 0.81382 0.71822 0.56420 0.86544 0.85268 0.86480 -0.08460 -0.06324 -0.09161 1.17435 0.81382 0.71822 0.56422 0.86544 0.85268 0.86480 -0.08463 -0.06322 -0.09162 1.17428 0.81413 0.71802 0.68547 0.86543 0.92024 0.87587 0.15216 0.23971 0.14317 1.17428 0.81413 0.71802 0.68545 0.86543 0.92024 0.87587 0.15215 0.23973 0.14316 1.17473 0.81350 0.78739 0.48583 0.93008 0.62704 0.86587 0.08678 0.19856 0.05171 1.17429 0.81414 0.72138 0.68703 0.84127 0.90129 0.91766 0.08824 0.17122 0.19255 1.17431 0.81411 0.72183 0.68556 0.91352 0.86608 0.86840 0.23116 0.11487 0.12273 1.17429 0.81414 0.72138 0.68703 0.84126 0.90131 0.91766 0.08818 0.17124 0.19255 1.17431 0.81411 0.72183 0.68556 0.91355 0.86605 0.86840 0.23122 0.11482 0.12271 1.17422 0.81419 0.72411 0.66137 0.87657 0.89017 0.92977 0.07827 0.13406 0.16398 1.17420 0.81420 0.72338 0.66441 0.94806 0.84046 0.91344 0.18426 0.07349 0.11379 1.17422 0.81419 0.72411 0.66137 0.87654 0.89019 0.92978 0.07824 0.13408 0.16399 1.17420 0.81420 0.72338 0.66442 0.94810 0.84043 0.91343 0.18429 0.07347 0.11378 1.17465 0.81374 0.78565 0.33278 0.83969 0.86930 0.79536 0.18150 0.16227 0.20753 1.17465 0.81374 0.78567 0.33865 0.79097 0.93179 0.77998 0.21288 0.12139 0.21649 1.17465 0.81374 0.78565 0.33279 0.83974 0.86926 0.79534 0.18146 0.16229 0.20754 1.17465 0.81374 0.78567 0.33864 0.79094 0.93182 0.77998 0.21290 0.12137 0.21650 0.51378 0.25002 0.51390 0.24285 0.51378 0.25002 0.51390 0.24285 0.51131 0.22697 0.51218 0.25075 0.51291 0.24260 0.51365 0.23876 0.51131 0.22698 0.51218 0.25076 0.51291 0.24260 0.51365 0.23876 0.50680 0.23522 0.50615 0.22756 0.50623 0.23845 0.50026 0.19502 0.50680 0.23522 0.50615 0.22756 0.50623 0.23846 0.50025 0.19501</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.180732 -0.000022 -0.004214 -0.000025 -0.004220 0.385937 0.385940 -0.588478 -0.588462 -0.021492 -0.509076 -0.512574 -0.509043 -0.512572 -0.446705 -0.449701 -0.446722 -0.449711 -0.162458 -0.166218 -0.162462 -0.166217 0.236205 0.243256 0.236204 0.243254 0.261716 0.237063 0.244493 0.247587 0.261703 0.237059 0.244498 0.247588 0.257977 0.266291 0.255313 0.304713 0.257979 0.266291 0.255304 0.304734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.84077958e-05 5.43535932e-04 2.13515842e+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">-0.0001 0.0014 5.4270</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4270</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.4120 -199.5487 -126.7038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1311 0.0018 -0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1905 -31.3272 41.5177 7.1311 0.0018 -0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0510 0.0852 -2.0054 -0.0573 -0.0690 43.4815 -0.0048 0.0172 48.6720 10.1651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8627.7357 -5476.1767 -865.0776 919.5599 0.2193 -343.9959 -0.3273 0.0978 -0.1695 -3145.4566 -1239.6169 -811.9018 -0.1437 0.0621 -8.3484</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">-952.6831023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.519E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.998E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5763921,-23.2910163,30.8674084,5.3018268,0.0013342,-0.0061241</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000384 0.0005435 2.1351584</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00004958"
                        y3="-0.0001022"
                        z3="-1.63645389">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001867 0.000039345 0.000009059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007688 0.000041109 -0.000009356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020022 -0.000038490 -0.000023175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008396 -0.000040481 -0.000009650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020238 0.000037564 -0.000024112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002081 0.000068087 0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002471 -0.000006016 0.000003335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000085168 0.000020074 0.000033349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000089059 -0.000022919 0.000036103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002623 -0.000102840 -0.000116850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001472 -0.000018137 -0.000018374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013546 -0.000023559 -0.000011606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003409 0.000018275 -0.000011623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001900 0.000023288 -0.000024793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021471 0.000031081 -0.000023288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030608 -0.000017036 -0.000000898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021185 -0.000028603 -0.000025671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026568 0.000011994 -0.000001558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005132 -0.000079583 0.000029415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000043127 0.000037023 0.000052130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002888 0.000078510 0.000030168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000044480 -0.000035934 0.000055413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019758 0.000071773 -0.000003088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000021624 -0.000013037 0.000036896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020639 -0.000070394 -0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021437 0.000014083 0.000038071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005884 0.000015689 -0.000006383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014145 0.000010731 -0.000006066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013776 -0.000006363 0.000001660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006941 -0.000009460 0.000008935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007131 -0.000017021 -0.000007908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013652 -0.000010129 -0.000004742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012237 0.000010568 0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006001 0.000008204 0.000008479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011630 0.000006017 0.000005735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006019 -0.000002221 -0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000849 -0.000028485 -0.000002740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005965 -0.000010806 -0.000009248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011093 -0.000005748 0.000005427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005389 0.000002566 -0.000001537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001727 0.000029345 -0.000002223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000006434 0.000011935 -0.000007001</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="5.19520461"
                        y3="-3.08408073"
                        z3="-0.06160269"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.17913133"
                        y3="4.45030436"
                        z3="-0.91207935"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.196266"
                        y3="3.083199"
                        z3="-0.06089229"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.17768677"
                        y3="-4.45046749"
                        z3="-0.91274472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28113026"
                        y3="0.00563186"
                        z3="0.49343518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28119219"
                        y3="-0.00537567"
                        z3="0.49345396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72681507"
                        y3="-0.27709637"
                        z3="1.92244313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72689151"
                        y3="0.27729078"
                        z3="1.92247116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00004129"
                        y3="0.0004149"
                        z3="-0.37876229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27443467"
                        y3="-1.07062316"
                        z3="-0.02337951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.87783715"
                        y3="1.45870901"
                        z3="0.44291672"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.27485019"
                        y3="1.07065413"
                        z3="-0.02314749"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87743955"
                        y3="-1.45863434"
                        z3="0.44271721"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61096015"
                        y3="-1.10808566"
                        z3="0.77063745"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.41900419"
                        y3="1.89566777"
                        z3="-0.94845348"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61135602"
                        y3="1.10756029"
                        z3="0.77092746"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.41839571"
                        y3="-1.89557712"
                        z3="-0.94874077"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.491869"
                        y3="-2.19717921"
                        z3="0.31516516"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.84160759"
                        y3="3.30612911"
                        z3="-0.93870261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.4926212"
                        y3="2.19646151"
                        z3="0.31568443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.84053152"
                        y3="-3.30617995"
                        z3="-0.93921078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.71960288"
                        y3="-1.36751644"
                        z3="2.11350784"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.33957509"
                        y3="0.18961706"
                        z3="2.71338892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7196987"
                        y3="1.36769916"
                        z3="2.11360155"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.33963595"
                        y3="-0.18949001"
                        z3="2.71338914"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.47934027"
                        y3="-0.90826956"
                        z3="-1.09678529"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.79408405"
                        y3="-2.06466424"
                        z3="0.05112188"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.69059541"
                        y3="1.52837137"
                        z3="1.19066045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.10685506"
                        y3="2.18348301"
                        z3="0.76635303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.47974223"
                        y3="0.9084171"
                        z3="-1.09657303"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.79480894"
                        y3="2.06483349"
                        z3="0.05150306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.69021062"
                        y3="-1.52866058"
                        z3="1.19041331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.10624181"
                        y3="-2.1832073"
                        z3="0.76608913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.16092121"
                        y3="-0.15382803"
                        z3="0.66510662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.41384076"
                        y3="-1.24744754"
                        z3="1.85095367"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.28470745"
                        y3="1.27643938"
                        z3="-1.25005029"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.64600669"
                        y3="1.75164252"
                        z3="-1.72602369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.16102515"
                        y3="0.1531508"
                        z3="0.66524916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.41423783"
                        y3="1.24679146"
                        z3="1.85126084"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.28428972"
                        y3="-1.27659487"
                        z3="-1.25029445"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.64540843"
                        y3="-1.75118758"
                        z3="-1.72625386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00005"
                        y3="-0.0001"
                        z3="-1.63645"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.1952"
                        y3="-3.08408"
                        z3="-0.0616"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.17913"
                        y3="4.4503"
                        z3="-0.91208"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.19627"
                        y3="3.0832"
                        z3="-0.06089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.17769"
                        y3="-4.45047"
                        z3="-0.91275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28113"
                        y3="0.00563"
                        z3="0.49344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28119"
                        y3="-0.00538"
                        z3="0.49345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72682"
                        y3="-0.2771"
                        z3="1.92244"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72689"
                        y3="0.27729"
                        z3="1.92247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00004"
                        y3="0.00042"
                        z3="-0.37876"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27443"
                        y3="-1.07062"
                        z3="-0.02338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.87784"
                        y3="1.45871"
                        z3="0.44292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.27485"
                        y3="1.07065"
                        z3="-0.02315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87744"
                        y3="-1.45863"
                        z3="0.44272"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61096"
                        y3="-1.10809"
                        z3="0.77064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4190"
                        y3="1.89567"
                        z3="-0.94845"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61136"
                        y3="1.10756"
                        z3="0.77093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4184"
                        y3="-1.89558"
                        z3="-0.94874"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.49187"
                        y3="-2.19718"
                        z3="0.31517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.84161"
                        y3="3.30613"
                        z3="-0.9387"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.49262"
                        y3="2.19646"
                        z3="0.31568"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.84053"
                        y3="-3.30618"
                        z3="-0.93921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7196"
                        y3="-1.36752"
                        z3="2.11351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.33958"
                        y3="0.18962"
                        z3="2.71339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7197"
                        y3="1.3677"
                        z3="2.1136"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.33964"
                        y3="-0.18949"
                        z3="2.71339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.47934"
                        y3="-0.90827"
                        z3="-1.09679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.79408"
                        y3="-2.06466"
                        z3="0.05112"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6906"
                        y3="1.52837"
                        z3="1.19066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.10686"
                        y3="2.18348"
                        z3="0.76635"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.47974"
                        y3="0.90842"
                        z3="-1.09657"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.79481"
                        y3="2.06483"
                        z3="0.0515"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.69021"
                        y3="-1.52866"
                        z3="1.19041"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.10624"
                        y3="-2.18321"
                        z3="0.76609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.16092"
                        y3="-0.15383"
                        z3="0.66511"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.41384"
                        y3="-1.24745"
                        z3="1.85095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.28471"
                        y3="1.27644"
                        z3="-1.25005"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.64601"
                        y3="1.75164"
                        z3="-1.72602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.16103"
                        y3="0.15315"
                        z3="0.66525"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.41424"
                        y3="1.24679"
                        z3="1.85126"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.28429"
                        y3="-1.2766"
                        z3="-1.25029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.64541"
                        y3="-1.75119"
                        z3="-1.72625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C17H20N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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-24784.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=000220603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000257 0.000050 0.027875 0.008084</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">-4.177971e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1681.2897714283</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.00005"
                                 y3="-0.000102"
                                 z3="-1.636454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.195205"
                                 y3="-3.084081"
                                 z3="-0.061603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.179131"
                                 y3="4.450304"
                                 z3="-0.912079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.196266"
                                 y3="3.083199"
                                 z3="-0.060892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.177687"
                                 y3="-4.450467"
                                 z3="-0.912745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.28113"
                                 y3="0.005632"
                                 z3="0.493435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281192"
                                 y3="-0.005376"
                                 z3="0.493454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.726815"
                                 y3="-0.277096"
                                 z3="1.922443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.726892"
                                 y3="0.277291"
                                 z3="1.922471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.000041"
                                 y3="0.000415"
                                 z3="-0.378762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.274435"
                                 y3="-1.070623"
                                 z3="-0.02338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.877837"
                                 y3="1.458709"
                                 z3="0.442917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.27485"
                                 y3="1.070654"
                                 z3="-0.023147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.87744"
                                 y3="-1.458634"
                                 z3="0.442717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.61096"
                                 y3="-1.108086"
                                 z3="0.770637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.419004"
                                 y3="1.895668"
                                 z3="-0.948453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611356"
                                 y3="1.10756"
                                 z3="0.770927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.418396"
                                 y3="-1.895577"
                                 z3="-0.948741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.491869"
                                 y3="-2.197179"
                                 z3="0.315165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.841608"
                                 y3="3.306129"
                                 z3="-0.938703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.492621"
                                 y3="2.196462"
                                 z3="0.315684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.840532"
                                 y3="-3.30618"
                                 z3="-0.939211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.719603"
                                 y3="-1.367516"
                                 z3="2.113508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.339575"
                                 y3="0.189617"
                                 z3="2.713389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.719699"
                                 y3="1.367699"
                                 z3="2.113602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.339636"
                                 y3="-0.18949"
                                 z3="2.713389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.47934"
                                 y3="-0.90827"
                                 z3="-1.096785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.794084"
                                 y3="-2.064664"
                                 z3="0.051122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.690595"
                                 y3="1.528371"
                                 z3="1.19066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.106855"
                                 y3="2.183483"
                                 z3="0.766353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.479742"
                                 y3="0.908417"
                                 z3="-1.096573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.794809"
                                 y3="2.064833"
                                 z3="0.051503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.690211"
                                 y3="-1.528661"
                                 z3="1.190413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.106242"
                                 y3="-2.183207"
                                 z3="0.766089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.160921"
                                 y3="-0.153828"
                                 z3="0.665107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.413841"
                                 y3="-1.247448"
                                 z3="1.850954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.284707"
                                 y3="1.276439"
                                 z3="-1.25005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.646007"
                                 y3="1.751643"
                                 z3="-1.726024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.161025"
                                 y3="0.153151"
                                 z3="0.665249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.414238"
                                 y3="1.246791"
                                 z3="1.851261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.28429"
                                 y3="-1.276595"
                                 z3="-1.250294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.645408"
                                 y3="-1.751188"
                                 z3="-1.726254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C17H20N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.243537 0.000000 5.517067 7.845688 0.000000 6.244181 12.083791 8.528820 0.000000 5.516057 8.526240 10.937681 7.845791 0.000000 2.485535 5.017407 5.033189 7.192729 6.458731 0.000000 2.485530 7.192373 6.459341 5.017410 5.033182 2.562346 0.000000 3.642912 5.637563 6.032966 7.092820 6.379691 1.558610 2.479503 0.000000 3.642965 7.092715 6.380104 5.637566 6.032955 2.479535 1.558602 1.555831 0.000000 1.257692 6.050230 5.494822 6.050236 5.494809 1.549888 1.549885 2.429172 2.429125 0.000000 2.986855 3.547728 5.664706 8.547925 6.476106 1.553086 3.747579 2.609797 3.822456 2.539027 0.000000 3.158856 5.647691 3.532566 7.275694 7.893954 1.571637 3.482178 2.554774 3.220162 2.515592 2.602353 0.000000 2.987305 8.547808 6.477511 3.547736 5.664740 3.747816 1.553085 3.822531 2.609795 2.539021 5.028028 4.196738 0.000000 3.158300 7.274526 7.894297 5.647696 3.532561 3.481840 1.571638 3.219901 2.554774 2.515607 4.195934 4.755312 2.602357 0.000000 4.478963 2.665898 5.823548 9.789052 7.751839 2.597175 5.022544 3.214886 4.697122 3.948319 1.555045 3.114410 6.326117 5.509351 0.000000 3.149462 5.769896 2.665573 7.758243 8.461540 2.635533 4.402785 3.978247 4.556096 3.125430 3.110553 1.555540 4.854802 5.625489 3.660405 0.000000 4.479278 9.788691 7.753526 2.665898 5.823614 5.022715 2.597168 4.697126 3.214892 3.948310 6.325973 5.510185 1.555045 3.114408 7.554531 6.320018 0.000000 3.148678 7.756705 8.461906 5.770013 2.665573 4.402381 2.635530 4.555824 3.978241 3.125396 4.853813 5.625439 3.110604 1.555541 6.318982 6.146054 3.660498 0.000000 5.367802 1.192992 6.886105 11.040098 8.087469 3.897820 6.177704 4.521691 5.995156 5.048585 2.510130 4.496110 7.522079 6.413253 1.472949 4.758665 8.763063 7.031371 0.000000 4.415092 6.866113 1.193217 8.088737 9.818216 3.921657 5.478560 5.049555 5.485833 4.395025 4.507267 2.500138 5.658068 6.846948 4.795731 1.472443 7.028320 7.397668 5.880642 0.000000 5.368327 11.039948 8.089684 1.192991 6.886200 6.177988 3.897816 5.995221 4.521692 5.048579 7.522091 6.414297 2.510131 4.496113 8.763278 7.032715 1.472950 4.758777 10.001257 7.523016 0.000000 4.414141 8.086569 9.818356 6.866228 1.193217 5.478017 3.921655 5.485470 5.049551 4.395004 5.656797 6.846711 4.507310 2.500139 7.026873 7.397434 4.795815 1.472444 7.521133 8.718334 5.880751 0.000000 4.055852 5.263907 7.003605 7.715853 5.818218 2.196699 2.912590 1.107056 2.198689 2.932666 2.659312 3.481369 4.413243 3.089414 3.198523 4.786642 5.165823 4.416249 4.260560 5.971755 6.565165 5.074650 0.000000 4.555406 5.769191 5.889095 7.667247 7.421919 2.228332 3.440139 1.104034 2.214390 3.375169 3.154691 2.656193 4.618325 4.268708 3.258452 4.181491 5.396990 5.646377 4.624417 5.030559 6.617471 6.560136 1.780136 0.000000 4.056069 7.715954 5.818769 5.264125 7.003680 2.912642 2.196700 2.198703 1.107056 2.932448 4.413269 3.089768 2.659403 3.481433 5.166011 4.416604 3.198770 4.786699 6.565301 5.075134 4.260786 5.971829 3.090791 2.447086 0.000000 4.555381 7.667032 7.422329 5.768945 5.889245 3.440157 2.228323 2.214383 1.104034 3.375200 4.618204 4.268927 3.154555 2.656296 5.396898 5.646622 3.258252 4.181585 6.617306 6.560482 4.624183 5.030699 2.447053 2.705900 1.780142 0.000000 2.695067 3.630658 5.407230 8.713198 6.677049 2.190827 4.181588 3.547599 4.560854 2.736530 1.104782 2.887053 5.260339 4.653439 2.192659 2.808507 6.681953 4.998451 2.775817 4.232893 7.761615 5.837452 3.689656 4.125754 5.071535 5.442302 0.000000 3.213914 3.552399 6.729853 8.682052 5.598178 2.178276 3.727418 2.799340 3.916889 2.769158 1.106528 3.546079 5.137310 3.741752 2.175726 4.132058 6.308717 4.332817 2.713913 5.560798 7.599332 4.899162 2.427748 3.517958 4.728006 4.519308 1.767629 0.000000 4.191464 5.395920 3.632887 8.135505 8.637566 2.188938 4.314344 2.766161 3.712138 3.469475 2.898595 1.106593 5.132103 5.508953 2.823897 2.187344 6.329917 6.511701 4.229752 2.778024 7.267085 7.648699 3.622516 2.436436 3.536629 4.638158 3.348769 3.874555 0.000000 3.430272 6.719178 3.499991 6.420526 8.073782 2.201793 3.250899 2.745073 2.886660 2.702276 3.546284 1.106491 3.646591 4.719722 4.135818 2.178332 4.839333 5.657532 5.554466 2.678977 5.617598 6.973321 3.817641 2.796535 2.411821 3.925209 3.861856 4.362407 1.765628 0.000000 2.695506 8.712980 6.678461 3.630677 5.407269 4.181782 2.190828 4.560911 3.547595 2.736537 5.260280 4.654175 1.104783 2.887059 6.682021 4.999432 2.192661 2.808558 7.761513 5.838725 2.775826 4.232938 5.071518 5.442395 3.689704 4.125658 5.281368 5.331229 5.687545 4.237920 0.000000 3.214703 8.682419 5.599914 3.552409 6.729878 3.727870 2.178276 3.917095 2.799335 2.769141 5.137649 3.742849 1.106528 3.546082 6.309272 4.334138 2.175726 4.132093 7.599775 4.900784 2.713910 5.560830 4.728124 4.519561 2.427779 3.517782 5.331628 5.471097 4.658789 2.990776 1.767628 0.000000 4.191018 8.134289 8.638152 5.395862 3.632885 4.314091 2.188946 3.711920 2.766224 3.469495 5.131355 5.509101 2.898567 1.106594 6.329127 6.511901 2.823852 2.187348 7.266034 7.649141 4.229701 2.778033 3.536227 4.638007 3.622720 2.436573 5.686864 4.657702 6.188580 5.327058 3.348724 3.874540 0.000000 3.429551 6.419103 8.073669 6.719169 3.499977 3.250369 2.201791 2.886263 2.745028 2.702327 3.645556 4.719398 3.546287 1.106491 4.838171 5.657229 4.135791 2.178330 5.616260 6.973137 5.554451 2.678970 2.411348 3.924830 3.817609 2.796669 4.236999 2.989502 5.326541 4.895486 3.861884 4.362408 1.765627 0.000000 4.757572 3.191275 4.964822 9.927858 8.649040 2.889307 5.446843 3.659122 5.065328 4.292675 2.207568 2.803947 6.587275 6.181729 1.106437 3.136604 7.874680 6.994684 2.099350 4.035356 8.973837 7.844202 3.926012 3.503342 5.313533 5.869656 2.549737 3.103255 2.295181 3.847154 6.951999 6.385114 7.007433 5.645492 0.000000 5.037116 3.194425 6.336704 9.825660 7.832343 2.821617 5.042706 2.857762 4.413118 4.264198 2.200600 3.415430 6.422387 5.479542 1.106961 4.324992 7.487718 6.501796 2.103041 5.370726 8.759550 7.151264 2.709662 2.666745 4.898380 4.945565 3.110868 2.555553 2.943509 4.274322 6.933252 6.429562 6.146124 4.741701 1.777742 0.000000 3.545207 4.906785 3.193554 8.752450 8.641398 2.944318 5.052751 4.361306 5.211153 3.630007 2.834443 2.208765 5.697044 6.082257 3.142543 1.106276 7.188084 6.532829 3.996644 2.100694 7.986538 7.656081 4.988364 4.546820 5.230464 6.264371 2.333465 3.883037 2.524580 3.103490 5.778224 5.302555 7.037335 5.942592 2.545828 4.000363 0.000000 2.405439 6.225057 3.208699 7.166757 7.899090 2.847400 4.072062 4.274577 4.595202 2.755247 3.355459 2.200877 4.328586 5.236792 4.274624 1.105841 5.855721 5.515955 5.278123 2.113235 6.484535 6.806591 5.032831 4.716165 4.526224 5.691261 2.857538 4.212407 3.106133 2.586332 4.257821 3.885474 6.169991 5.410041 3.958929 4.991448 1.771358 0.000000 4.757629 9.927085 8.650513 3.191267 4.964909 5.446865 2.889305 5.065237 3.659138 4.292677 6.586879 6.182376 2.207568 2.803949 7.874362 6.995512 1.106436 3.136719 8.973248 7.845432 2.099350 4.035463 5.313230 5.869651 3.926268 3.503215 6.951678 6.384292 7.007994 5.646506 2.549736 3.103255 2.295121 3.847134 8.327606 7.793983 7.769754 6.480354 0.000000 5.037418 9.825376 7.833968 3.194424 6.336753 5.042881 2.821604 4.413119 2.857767 4.264176 6.422281 5.480365 2.200599 3.415416 7.487763 6.502780 1.106961 4.325065 8.759398 7.152649 2.103041 5.370793 4.898165 4.945667 2.709978 2.666485 6.933219 6.429063 6.146923 4.742858 3.110869 2.555557 2.943479 4.274264 7.794340 7.269380 7.382064 6.217550 1.777741 0.000000 3.544684 8.751104 8.642197 4.906947 3.193551 5.052500 2.944326 5.210971 4.361340 3.629961 5.696241 6.082467 2.834508 2.208767 7.187283 6.533140 3.142690 1.106275 7.985411 7.656701 3.996808 2.100693 5.230162 6.264239 4.988508 4.546896 5.777427 5.301379 7.037424 5.943161 2.333496 3.883088 2.524583 3.103488 7.769204 7.381297 7.047674 5.805547 2.546005 4.000501 0.000000 2.404489 7.165309 7.899213 6.225217 3.208704 4.071616 2.847388 4.594930 4.274528 2.755192 4.327600 5.236602 3.355527 2.200878 5.854695 5.515794 4.274729 1.105841 6.483245 6.806615 5.278264 2.113234 4.525953 5.690982 5.032781 4.716230 4.256793 3.884255 6.169669 5.410146 2.857641 4.212453 3.106136 2.586332 6.479477 6.216604 5.805112 4.806583 3.959056 4.991518 1.771358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000077"
                                 y3="0.000042"
                                 z3="-1.674242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.292707"
                                 y3="2.913465"
                                 z3="-0.099391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.032717"
                                 y3="-4.551383"
                                 z3="-0.949867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.2938"
                                 y3="-2.912673"
                                 z3="-0.09868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.031329"
                                 y3="4.551375"
                                 z3="-0.950533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.280239"
                                 y3="-0.047347"
                                 z3="0.455647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.280371"
                                 y3="0.046969"
                                 z3="0.455666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.73541"
                                 y3="0.253255"
                                 z3="1.884655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.735555"
                                 y3="-0.253571"
                                 z3="1.884683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000085"
                                 y3="-0.000475"
                                 z3="-0.41655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.308013"
                                 y3="0.996041"
                                 z3="-0.061168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.829383"
                                 y3="-1.519058"
                                 z3="0.405129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.30849"
                                 y3="-0.996183"
                                 z3="-0.060935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.82905"
                                 y3="1.518846"
                                 z3="0.404929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.64505"
                                 y3="0.990027"
                                 z3="0.732849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.356056"
                                 y3="-1.973382"
                                 z3="-0.986241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.64549"
                                 y3="-0.989612"
                                 z3="0.733139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.355513"
                                 y3="1.973147"
                                 z3="-0.986529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.560905"
                                 y3="2.049901"
                                 z3="0.277377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.732575"
                                 y3="-3.396838"
                                 z3="-0.976491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.561695"
                                 y3="-2.049284"
                                 z3="0.277896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.73156"
                                 y3="3.39673"
                                 z3="-0.976999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.763657"
                                 y3="1.343333"
                                 z3="2.07572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.33267"
                                 y3="-0.233135"
                                 z3="2.675601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.76382"
                                 y3="-1.343637"
                                 z3="2.075814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.332797"
                                 y3="0.232886"
                                 z3="2.675601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.507531"
                                 y3="0.827111"
                                 z3="-1.134573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.860238"
                                 y3="2.005175"
                                 z3="0.013334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.639446"
                                 y3="-1.61511"
                                 z3="1.152872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.035243"
                                 y3="-2.21838"
                                 z3="0.728565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.507999"
                                 y3="-0.827369"
                                 z3="-1.134361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.861029"
                                 y3="-2.005444"
                                 z3="0.013715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.639114"
                                 y3="1.615264"
                                 z3="1.152625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0347"
                                 y3="2.21796"
                                 z3="0.728301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.163692"
                                 y3="0.018391"
                                 z3="0.627319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.452566"
                                 y3="1.135725"
                                 z3="1.813166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.241436"
                                 y3="-1.382629"
                                 z3="-1.287838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.588151"
                                 y3="-1.804299"
                                 z3="-1.763812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.163835"
                                 y3="-0.017835"
                                 z3="0.627461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.453003"
                                 y3="-1.135179"
                                 z3="1.813473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.241075"
                                 y3="1.382648"
                                 z3="-1.288082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.587628"
                                 y3="1.803701"
                                 z3="-1.764042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C17H20N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2957903 0.1783889 0.1265413</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= 14878 NPrTT= 75988 LenC2= 13057 LenP2D= 41559.</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= 260 RedAO= T EigKep= 1.38D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42.</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">-952.334864403083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.440654039853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105789636770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.520578269016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079924229163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.016283712721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.504294556295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.647596956742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.631313244021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.681756371898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034159415156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683018672921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001262301023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683037515950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018843029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683075228922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037712973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683072440766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002788156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683076764579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004323812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078675923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001911344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078764989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078777130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078777781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078777806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.683078777845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-952.683078778</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.476336211266e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.574767780998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.993161309665e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   402653184 MDV=   402512699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512699 LenY=   402444658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652500 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.80D+02 4.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.82D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.25D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.64D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 6.36D-08 3.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.55D-11 5.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.79D-15 6.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 588 with 129 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 193.39 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">212.224 -7.681 219.412 0.002 -0.012 148.521</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">306.697 -18.905 399.656 -0.002 -0.028 277.434</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">PT6437.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 16:29:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.80954 -14.03344 -14.03344 -14.03089 -14.03089 -10.03192 -9.97620 -9.97619 -9.97256 -9.97254 -9.96936 -9.96934 -9.96865 -9.96864 -9.96630 -9.96630 -9.95970 -9.95969 -9.95199 -9.95198 -9.94614 -9.94607 -1.00572 -0.85652 -0.85633 -0.85411 -0.85396 -0.83343 -0.79939 -0.75757 -0.75656 -0.75431 -0.70980 -0.68078 -0.64369 -0.63664 -0.61761 -0.60790 -0.54866 -0.51666 -0.50328 -0.49810 -0.49028 -0.47735 -0.47355 -0.46961 -0.46769 -0.45486 -0.45329 -0.44399 -0.42472 -0.41908 -0.40893 -0.40390 -0.40199 -0.39606 -0.38565 -0.37454 -0.37356 -0.36782 -0.36741 -0.35709 -0.34330 -0.34034 -0.33433 -0.33207 -0.31800 -0.31748 -0.31592 -0.31472 -0.30979 -0.30874 -0.30834 -0.30817 -0.30548 -0.30524 -0.30417 -0.30302 -0.24447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.12053 -0.03450 -0.03297 -0.03247 -0.03137 -0.02876 -0.02865 -0.02735 -0.02532 0.02153 0.02584 0.02746 0.04233 0.04648 0.05077 0.05444 0.07035 0.07148 0.07633 0.07799 0.08852 0.09332 0.09964 0.09992 0.10329 0.10955 0.11205 0.12460 0.12494 0.12900 0.13201 0.13782 0.14623 0.14871 0.15088 0.15511 0.16107 0.16138 0.17760 0.18279 0.19097 0.19329 0.20203 0.20502 0.21632 0.21905 0.22363 0.23218 0.23268 0.24466 0.25023 0.25803 0.26215 0.27388 0.27726 0.27910 0.28371 0.28722 0.29734 0.30555 0.31249 0.31602 0.32023 0.32338 0.32438 0.33182 0.33765 0.34727 0.36026 0.36554 0.36649 0.37191 0.38284 0.38706 0.39167 0.39873 0.41014 0.41801 0.42061 0.42504 0.42760 0.43869 0.44427 0.44808 0.46474 0.46854 0.47421 0.47609 0.48765 0.50712 0.51398 0.52299 0.54580 0.55082 0.56467 0.58021 0.58413 0.58620 0.59506 0.60501 0.61635 0.62134 0.62335 0.63039 0.64422 0.65598 0.68570 0.69108 0.71885 0.73372 0.76820 0.77012 0.77241 0.78707 0.79353 0.81772 0.83304 0.83404 0.85608 0.86580 0.89389 0.89811 0.90820 0.91059 0.92729 0.93570 0.93797 0.94885 0.97444 1.00932 1.01293 1.03658 1.04891 1.06588 1.07626 1.09354 1.10502 1.11643 1.11952 1.15726 1.16979 1.19582 1.21198 1.21916 1.22672 1.25144 1.25427 1.25769 1.27995 1.29167 1.29298 1.30091 1.30703 1.38529 1.39842 1.43736 1.47159 1.49838 1.76661 22.35713 22.44497 22.45589 22.45976 22.49478 22.54017 22.54022 22.58749 22.59883 22.61113 22.62504 22.63152 22.63384 22.64347 22.64814 22.66929 22.70298 31.46505 31.46565 31.46740 31.46796 41.55188</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.180725 -0.000020 -0.004221 -0.000022 -0.004228 0.386117 0.386118 -0.588425 -0.588409 -0.021609 -0.509199 -0.512512 -0.509166 -0.512509 -0.446658 -0.449761 -0.446676 -0.449771 -0.162463 -0.166200 -0.162468 -0.166199 0.236148 0.243232 0.236147 0.243230 0.261744 0.237065 0.244465 0.247557 0.261730 0.237061 0.244469 0.247558 0.257966 0.266282 0.255325 0.304721 0.257968 0.266281 0.255316 0.304742</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O 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="22">-0.180725 -0.000020 -0.004221 -0.000022 -0.004228 0.386117 0.386118 -0.109045 -0.109032 -0.021609 -0.010391 -0.020490 -0.010375 -0.020482 0.077589 0.110285 0.077574 0.110287 -0.162463 -0.166200 -0.162468 -0.166199</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.51597920e-05 -5.42329697e-04 2.13514601e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12223508e+02 -7.68102483e+00 2.19411874e+02 1.50343666e-03 -1.15924645e-02 1.48520737e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.7071 -6.4370 -0.0002 0.0007 0.0008 10.1250 16.9962 31.8001 40.4083</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">15.3539 31.8001 40.4006 40.6825 48.1431 63.6634 76.1227 100.5626 102.5158 110.8056 123.1301 129.0831 149.3444 158.9226 179.7598 192.4821 226.9810 231.5428 233.9440 260.3516 267.7080 306.3886 342.4695 353.9692 367.8913 368.1966 373.8433 374.3335 401.9895 403.6789 480.4291 482.0761 512.3538 534.5057 588.4005 608.6586 618.4520 695.1822 736.2556 748.2692 751.4409 776.4766 779.4003 801.7604 877.0275 885.4549 911.4821 936.1483 940.4326 942.5603 943.0070 949.3363 974.0852 1000.2480 1006.7556 1023.8943 1027.4470 1039.9612 1040.1697 1065.7721 1068.5969 1114.8995 1117.2610 1135.8542 1156.0417 1177.2587 1183.3517 1209.8004 1218.7050 1226.2035 1236.1475 1277.4415 1279.7977 1279.9926 1285.7938 1292.5713 1293.0860 1298.4779 1302.3539 1317.1464 1326.7815 1347.6871 1348.4799 1352.0462 1354.5223 1452.2485 1452.5043 1457.9149 1458.4449 1471.1452 1475.3413 1479.7740 1480.1523 1486.6061 1488.0954 1625.6795 2201.0931 2201.1647 2202.8080 2202.8873 2988.3199 2988.4931 2992.1438 2992.2019 2995.4602 2997.7043 3003.5429 3003.8365 3005.4804 3005.7212 3036.9364 3037.2118 3042.3806 3042.3996 3056.3579 3064.1989 3064.2643 3067.4229 3069.5575 3070.3948</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">9.9163 11.5604 9.4233 9.2103 7.3834 3.9379 4.7728 7.1286 3.1814 3.1419 2.8390 4.1551 2.9322 6.0118 6.3626 3.5450 2.8039 2.9906 5.1116 4.4860 2.5210 6.2923 3.0994 2.2493 3.5466 3.7527 3.5009 3.6485 3.8203 2.8291 5.9947 6.4982 5.3063 5.1712 3.3239 5.4587 3.1457 2.6367 3.5699 1.3105 1.3323 1.3358 1.4664 2.6540 2.8694 2.4255 2.5006 4.5485 4.0594 3.8519 3.3375 2.5138 2.3258 2.2809 1.9933 2.7639 2.5362 3.4766 3.8500 2.6241 2.0607 2.3117 1.9505 1.7999 2.7113 1.2713 1.3959 1.3551 1.5673 1.4005 1.5129 1.2204 1.2709 1.2742 1.3239 1.3029 1.2543 1.1984 1.2012 1.2780 1.5484 1.3872 1.3758 1.4103 1.4355 1.0829 1.0834 1.0700 1.0706 1.0829 1.0830 1.0880 1.0816 1.0805 1.0863 11.8662 12.4247 12.4259 12.4394 12.4403 1.0602 1.0603 1.0596 1.0593 1.0599 1.0659 1.0600 1.0602 1.0600 1.0600 1.1011 1.1009 1.0991 1.0992 1.0994 1.1019 1.1020 1.1032 1.1022 1.1026</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0014 0.0069 0.0091 0.0090 0.0101 0.0094 0.0163 0.0425 0.0197 0.0227 0.0254 0.0408 0.0385 0.0895 0.1211 0.0774 0.0851 0.0945 0.1648 0.1792 0.1064 0.3480 0.2142 0.1660 0.2828 0.2997 0.2883 0.3012 0.3637 0.2716 0.8152 0.8898 0.8207 0.8704 0.6780 1.1915 0.7089 0.7508 1.1401 0.4323 0.4432 0.4745 0.5248 1.0052 1.3004 1.1204 1.2240 2.3486 2.1153 2.0162 1.7486 1.3348 1.3002 1.3446 1.1904 1.7072 1.5775 2.2154 2.4542 1.7561 1.3864 1.6929 1.4345 1.3682 2.1349 1.0381 1.1516 1.1685 1.3715 1.2407 1.3620 1.1733 1.2264 1.2300 1.2896 1.2825 1.2357 1.1905 1.2004 1.3064 1.6059 1.4845 1.4740 1.5190 1.5517 1.3456 1.3467 1.3400 1.3417 1.3808 1.3889 1.4037 1.3961 1.4069 1.4174 18.4769 35.4660 35.4717 35.5635 35.5686 5.5781 5.5794 5.5894 5.5882 5.6035 5.6434 5.6341 5.6365 5.6414 5.6424 5.9832 5.9837 5.9940 5.9946 6.0509 6.0958 6.0967 6.1160 6.1187 6.1242</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.9668 0.4561 3.0756 10.4466 9.4327 6.7472 1.0655 5.5810 5.3127 2.3801 0.3162 1.6560 7.5868 1.1979 2.9520 2.5912 0.0963 0.3882 1.2309 4.4373 0.3807 7.9253 1.1742 1.6452 0.3824 0.0310 0.0026 1.2833 2.4754 0.6025 0.1344 8.5593 2.5746 3.9083 7.0281 0.3280 4.0436 0.1592 2.6221 7.8921 3.3055 27.8521 0.3092 6.2119 0.3037 16.5340 0.0009 3.6660 0.0926 0.0529 0.5415 4.8488 1.5945 62.0417 0.9094 1.9689 15.0543 1.9445 9.1965 0.8165 3.9627 5.4937 0.3735 39.4326 0.0353 7.5336 4.0067 0.8618 33.3356 1.6758 4.4568 4.7450 0.6004 4.9497 17.5567 1.9505 0.6491 1.2413 0.9490 1.5630 2.7310 1.7918 9.1900 8.1118 0.8948 8.0477 14.1434 8.0719 2.5624 7.9069 12.6694 12.0271 9.4634 39.8132 0.0186 89.5747 26.5148 0.4243 21.4301 0.7505 1.3526 4.6434 3.0976 4.4621 29.6036 25.3562 14.0763 0.3199 14.5448 13.6609 0.4670 27.6697 0.3427 3.1629 17.5142 4.5193 28.0023 6.4425 9.3032 70.9229</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 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</array>
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                        x3="2.690595"
                        y3="1.528371"
                        z3="1.19066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.106855"
                        y3="2.183483"
                        z3="0.766353"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.479742"
                        y3="0.908417"
                        z3="-1.096573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.794809"
                        y3="2.064833"
                        z3="0.051503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.690211"
                        y3="-1.528661"
                        z3="1.190413"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.106242"
                        y3="-2.183207"
                        z3="0.766089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.160921"
                        y3="-0.153828"
                        z3="0.665107"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.413841"
                        y3="-1.247448"
                        z3="1.850954"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.284707"
                        y3="1.276439"
                        z3="-1.25005"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.646007"
                        y3="1.751643"
                        z3="-1.726024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.161025"
                        y3="0.153151"
                        z3="0.665249"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.414238"
                        y3="1.246791"
                        z3="1.851261"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.28429"
                        y3="-1.276595"
                        z3="-1.250294"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.645408"
                        y3="-1.751188"
                        z3="-1.726254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N4O/c18-11-1-5-16(6-2-12-19)9-10-17(15(16)22,7-3-13-20)8-4-14-21/h1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,8,9,19,20,21,22,10,6,7,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)/CRV:11.2,12.2,13.2,14.2,15.3,18.1,19.1,20.1,21.1,22.1/rA:42O1N1N1N1N1CCCCC3CCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s6s7;s6;s6;s7;s7;s11;s12;s13;s14;s2s15;s3s16;s4s17;s5s18;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
