<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8632"
                        y3="0.8086"
                        z3="0.2633"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1006"
                        y3="1.7235"
                        z3="-1.7037"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7711"
                        y3="-3.2032"
                        z3="-1.0113"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3175"
                        y3="-1.2699"
                        z3="0.1658"/>
                  <atom elementType="N" id="a5" x3="3.0997" y3="0.1714" z3="0.2384"/>
                  <atom elementType="N" id="a6" x3="5.0485" y3="1.5749" z3="0.2870"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.2495"
                        y3="-0.6939"
                        z3="0.2030"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3620"
                        y3="0.1506"
                        z3="-0.9199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0970"
                        y3="-0.3209"
                        z3="-0.8956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7799"
                        y3="0.9451"
                        z3="0.3271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2472"
                        y3="1.3605"
                        z3="0.2836"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0657"
                        y3="0.8526"
                        z3="-0.8406"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1345"
                        y3="-2.6362"
                        z3="0.0159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8039"
                        y3="1.8794"
                        z3="0.3936"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4096"
                        y3="-3.3946"
                        z3="1.2868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3808"
                        y3="0.3712"
                        z3="0.2437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6044"
                        y3="1.6809"
                        z3="1.6630"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5218"
                        y3="0.7805"
                        z3="-1.8045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0127"
                        y3="-0.7249"
                        z3="-1.0368"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3115"
                        y3="-0.8397"
                        z3="-1.8387"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1632"
                        y3="1.8463"
                        z3="0.4206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6077"
                        y3="0.3404"
                        z3="1.2256"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4191"
                        y3="1.9899"
                        z3="-0.5980"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4640"
                        y3="1.9516"
                        z3="1.1816"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6032"
                        y3="-0.9103"
                        z3="1.0723"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2667"
                        y3="2.8334"
                        z3="0.4403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.4764"
                        y3="1.8821"
                        z3="-0.4714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4803"
                        y3="-4.4638"
                        z3="1.0695"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5950"
                        y3="-3.2234"
                        z3="1.9957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3537"
                        y3="-3.0647"
                        z3="1.7297"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3350"
                        y3="2.4838"
                        z3="1.7945"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.1327"
                        y3="0.7220"
                        z3="1.6392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9432"
                        y3="1.6576"
                        z3="2.5355"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.0622"
                        y3="1.6103"
                        z3="0.2870"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5610"
                        y3="2.4632"
                        z3="0.3181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.9069"
                        y3="-1.6479"
                        z3="0.1688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2546"
                        y3="-0.5591"
                        z3="0.2072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</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/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/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-19102.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=000091795.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000091795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 14 14 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="37">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 2 2 2 2 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">12 14 12 13 9 13 25 11 16 16 34 35 16 36 37 9 10 18 19 12 20 11 21 22 23 24 15 17 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3625 1.4313 1.2266 1.2283 1.4408 1.3866 1.0162 1.4638 1.2966 1.3772 1.0143 1.0138 1.375 1.0142 1.0141 1.5335 1.5365 1.0976 1.0971 1.5227 1.0975 1.5256 1.096 1.0966 1.0968 1.0967 1.5053 1.5138 1.0958 1.0957 1.0933 1.0934 1.0938 1.0935 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 9 9 13 11 16 16 34 16 16 36 9 9 9 10 10 18 4 4 4 8 8 12 8 8 8 11 11 21 5 5 5 10 10 23 1 1 2 3 3 4 1 1 1 17 17 26 13 13 13 28 28 29 5 5 6 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 13 25 25 16 34 35 35 36 37 37 10 18 19 18 19 19 8 12 20 12 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 9 9 4 15 15 17 26 27 26 27 27 28 29 30 29 30 30 6 7 7 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">115.74 123.3112 117.8466 118.8301 116.7513 121.0004 122.2551 116.7444 121.077 121.5382 117.3848 113.8844 109.131 108.7011 108.5254 109.7433 106.603 111.0884 112.5607 106.9637 111.6475 108.5218 105.7239 112.2867 109.9605 109.701 108.6462 108.9371 107.1667 109.8661 110.4915 110.3637 109.264 108.2724 108.5351 125.1935 112.1317 122.6747 125.7538 121.8399 112.3978 109.0137 109.4507 109.4741 109.7335 109.741 109.4135 109.6761 109.4116 110.3439 109.2788 108.64 109.4707 127.8688 120.3134 111.8178 110.9697 110.5921 110.5882 108.8588 108.8597 106.8582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 14 12 12 12 13 13 13 25 25 25 9 9 25 25 16 16 16 11 11 34 34 35 35 36 36 37 37 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 4 4 8 8 20 20 8 8 8 21 21 21 22 22 22 3 3 3 4 4 4 1 1 1 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">12 12 14 14 14 9 9 9 9 9 9 13 13 13 13 11 11 11 16 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">2 9 17 26 27 8 12 20 8 12 20 3 15 3 15 10 23 24 6 7 5 7 5 7 5 6 5 6 4 12 20 4 12 20 4 12 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-0.0116 179.8913 -179.9947 -59.9655 59.9529 -88.3893 145.5705 29.8782 90.33 -35.7102 -151.4025 -0.019 178.9329 -178.7263 0.2255 -177.7469 61.6208 -58.4252 0.0006 -179.9979 179.9783 -0.0231 -0.1626 179.8359 -0.0292 179.9721 -179.9436 0.0577 -64.9402 61.605 177.7381 173.6335 -59.8213 56.3118 57.7387 -175.7161 -59.583 178.3192 -60.5847 57.0342 -59.9188 61.1773 178.7962 56.2131 177.3092 -65.0719 4.9535 -175.1408 -120.7844 59.1213 121.3892 -58.7051 -61.4746 59.8963 177.9316 176.6772 -61.9519 56.0835 60.2473 -178.3818 -60.3464 -14.0095 105.8435 -133.6535 166.9917 -73.1552 47.3478 179.9916 -59.0921 59.0766 60.1372 -178.9464 -60.7778 -60.1209 60.7954 178.9641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 8857 LenP2D= 27995.</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= 210 RedAO= T EigKep= 2.26D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 28 out of a maximum of 184</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="105">0.00037 0.00185 0.00290 0.00335 0.00370 0.00425 0.00478 0.00583 0.00993 0.01227 0.01279 0.01817 0.01954 0.02140 0.02175 0.02466 0.02686 0.03247 0.03367 0.03626 0.03676 0.04014 0.04727 0.04865 0.05141 0.05244 0.05336 0.05475 0.05548 0.05661 0.05826 0.06105 0.06393 0.06728 0.07082 0.08091 0.08473 0.10843 0.10982 0.11971 0.12104 0.13488 0.13633 0.13930 0.14957 0.15648 0.15990 0.16000 0.16024 0.16068 0.16097 0.16137 0.16243 0.16369 0.18114 0.19440 0.20712 0.21226 0.21946 0.21990 0.22146 0.22994 0.23641 0.24809 0.25090 0.25570 0.25924 0.26450 0.27881 0.28652 0.29194 0.29797 0.30781 0.31309 0.33847 0.33884 0.34003 0.34015 0.34044 0.34080 0.34136 0.34165 0.34204 0.34240 0.34272 0.34317 0.34378 0.34446 0.35138 0.35477 0.37537 0.38284 0.40591 0.45057 0.45233 0.45346 0.45460 0.46213 0.48305 0.48716 0.50760 0.52614 0.67743 0.77308 0.90795</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48086458D-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">0.00121096 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000322 0.00000298 0.00000298</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.64788 2.82836 2.36322 2.40120 2.77732 2.61439 1.92891 2.79031 2.47942 2.65563 1.92252 1.91918 2.65620 1.92663 1.92684 2.95092 2.91194 2.09280 2.08579 2.88514 2.09252 2.91820 2.09703 2.09174 2.11086 2.11116 2.88520 2.88150 2.08795 2.08744 2.08478 2.08653 2.08618 2.08862 2.08530 2.08554 2.02618 2.11240 2.05489 2.11457 2.08301 2.10528 2.08144 2.06332 1.99301 2.07810 2.04532 1.99701 1.88013 1.87989 1.92056 1.90019 1.88255 1.97251 1.95324 1.87438 1.91410 1.86452 1.88020 1.94483 1.92912 1.91558 1.90171 1.88753 1.88355 1.90658 1.94458 1.95710 1.88802 1.90158 1.86413 2.14413 1.96343 2.17471 2.13025 2.13579 2.01715 1.86700 1.88586 1.88610 1.96724 1.96717 1.88727 1.90286 1.90238 1.98105 1.87271 1.90436 1.89747 2.21382 2.08872 1.98050 1.91441 1.93752 1.93809 1.88893 1.88884 1.89468 0.01041 3.10792 3.12958 -1.03116 1.00709 -1.47170 2.64017 0.58014 1.72463 -0.44669 -2.50671 -0.00544 3.13329 3.07953 -0.06492 -2.97009 1.22818 -0.86026 -0.12265 2.99876 2.74201 -0.38045 -0.12103 3.03969 -0.02377 3.10020 2.51328 -0.64593 -1.12489 1.06764 3.10067 3.01681 -1.07385 0.95919 0.99032 -3.10034 -1.06730 3.03574 -1.13015 0.94539 -1.12804 0.98926 3.06480 0.93176 3.04906 -1.15859 0.23265 -2.95393 -1.97087 1.12574 2.28920 -0.89738 -1.08324 1.03631 3.05660 3.06676 -1.09688 0.92342 1.02363 -3.14001 -1.11971 -0.92675 1.11235 -3.05337 2.21772 -2.02637 0.09110 3.13852 -1.05797 1.05158 1.06824 -3.12826 -1.01870 -1.07412 1.01257 3.12213</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00007 0.00004 -0.00009 -0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00012 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00001 0.00004 -0.00002 -0.00008 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00010 0.00006 0.00009 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00007 0.00005 -0.00028 -0.00004 -0.00005 -0.00042 -0.00059 -0.00052 -0.00004 -0.00003 0.00002 -0.00007 0.00008 0.00005 0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00003 0.00003 -0.00005 -0.00004 -0.00001 0.00007 0.00001 0.00000 0.00002 -0.00002 -0.00009 -0.00005 0.00014 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00012 -0.00011 0.00002 -0.00004 0.00014 0.00013 -0.00027 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00008 -0.00018 -0.00018 -0.00019 0.00112 0.00105 0.00109 0.00142 0.00135 0.00139 -0.00025 0.00005 -0.00056 -0.00026 0.00130 0.00133 0.00139 -0.00020 -0.00043 -0.00205 -0.00183 -0.00041 -0.00020 -0.00018 -0.00038 -0.00294 -0.00314 -0.00026 -0.00017 -0.00022 -0.00013 -0.00003 -0.00009 -0.00018 -0.00009 -0.00014 0.00067 0.00062 0.00064 0.00055 0.00050 0.00052 0.00061 0.00057 0.00058 -0.00003 -0.00001 -0.00012 -0.00011 -0.00008 -0.00006 0.00013 0.00007 0.00011 0.00015 0.00009 0.00013 0.00012 0.00006 0.00010 0.00108 0.00094 0.00095 0.00079 0.00065 0.00065 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00021 0.00017 -0.00010 -0.00011 -0.00009 -0.00001 0.00003 0.00012 -0.00002 0.00014 0.00001 -0.00002 -0.00016 -0.00009 -0.00006 0.00012 -0.00004 0.00001 -0.00004 0.00007 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00010 0.00000 -0.00003 -0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00007 0.00014 -0.00008 -0.00007 0.00005 -0.00032 0.00019 0.00006 0.00038 -0.00013 0.00010 0.00002 -0.00004 -0.00006 0.00010 0.00003 -0.00005 0.00004 -0.00009 0.00036 -0.00009 -0.00007 -0.00014 0.00009 -0.00001 -0.00001 0.00000 0.00004 -0.00012 0.00009 -0.00006 -0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00014 0.00014 0.00019 0.00008 -0.00026 -0.00007 -0.00007 -0.00006 0.00000 0.00004 0.00016 -0.00006 0.00016 -0.00014 0.00009 -0.00010 0.00008 0.00009 0.00022 -0.00031 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00015 -0.00004 -0.00008 -0.00016 -0.00005 0.00051 0.00067 0.00068 0.00090 0.00106 0.00107 0.00019 0.00011 -0.00021 -0.00030 -0.00004 -0.00004 0.00003 -0.00019 -0.00039 -0.00157 -0.00138 -0.00131 -0.00113 -0.00041 -0.00058 0.00020 0.00003 0.00027 0.00011 -0.00015 0.00016 0.00000 -0.00025 0.00027 0.00011 -0.00014 -0.00002 0.00003 -0.00013 0.00001 0.00006 -0.00010 0.00002 0.00007 -0.00008 -0.00029 -0.00018 -0.00021 -0.00010 0.00000 0.00011 0.00033 0.00030 0.00032 0.00029 0.00025 0.00027 0.00041 0.00037 0.00039 -0.00195 -0.00179 -0.00167 -0.00186 -0.00170 -0.00158 0.00001 0.00005 -0.00003 0.00015 0.00019 0.00010 -0.00008 -0.00004 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00022 0.00021 -0.00012 -0.00019 -0.00008 -0.00001 0.00003 0.00014 -0.00001 0.00013 0.00005 0.00001 -0.00006 -0.00004 0.00003 0.00014 -0.00006 0.00000 -0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 -0.00006 -0.00006 -0.00001 -0.00004 -0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00000 -0.00007 0.00011 -0.00014 0.00000 0.00010 -0.00061 0.00014 0.00000 -0.00006 -0.00074 -0.00044 -0.00003 -0.00007 -0.00003 0.00003 0.00010 0.00000 0.00010 -0.00005 0.00032 -0.00009 -0.00010 -0.00018 0.00010 0.00000 -0.00004 -0.00005 0.00008 -0.00009 0.00012 -0.00011 -0.00009 -0.00003 0.00010 0.00002 0.00002 -0.00013 0.00011 0.00010 0.00003 -0.00012 -0.00006 -0.00008 -0.00004 -0.00001 0.00003 0.00015 -0.00004 0.00012 -0.00001 -0.00002 -0.00008 0.00004 0.00023 0.00034 -0.00058 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00008 0.00005 -0.00026 -0.00035 -0.00024 0.00163 0.00172 0.00177 0.00232 0.00241 0.00246 -0.00005 0.00016 -0.00077 -0.00056 0.00126 0.00130 0.00141 -0.00039 -0.00082 -0.00362 -0.00321 -0.00173 -0.00133 -0.00060 -0.00097 -0.00273 -0.00310 0.00001 -0.00006 -0.00037 0.00004 -0.00003 -0.00034 0.00010 0.00003 -0.00028 0.00065 0.00065 0.00051 0.00056 0.00056 0.00042 0.00064 0.00064 0.00050 -0.00032 -0.00020 -0.00034 -0.00021 -0.00007 0.00005 0.00046 0.00037 0.00043 0.00043 0.00035 0.00040 0.00052 0.00044 0.00049 -0.00086 -0.00084 -0.00072 -0.00107 -0.00105 -0.00093 -0.00004 0.00000 -0.00008 0.00011 0.00015 0.00006 -0.00011 -0.00007 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.64810 2.82857 2.36310 2.40101 2.77724 2.61438 1.92894 2.79045 2.47941 2.65576 1.92257 1.91919 2.65614 1.92659 1.92687 2.95106 2.91188 2.09280 2.08576 2.88519 2.09251 2.91817 2.09705 2.09171 2.11080 2.11110 2.88514 2.88150 2.08791 2.08740 2.08478 2.08649 2.08622 2.08858 2.08531 2.08554 2.02611 2.11250 2.05475 2.11457 2.08311 2.10467 2.08158 2.06332 1.99295 2.07736 2.04488 1.99699 1.88006 1.87985 1.92060 1.90029 1.88255 1.97260 1.95319 1.87469 1.91401 1.86442 1.88003 1.94493 1.92911 1.91554 1.90166 1.88762 1.88346 1.90669 1.94446 1.95701 1.88799 1.90168 1.86414 2.14414 1.96330 2.17483 2.13035 2.13581 2.01702 1.86695 1.88577 1.88606 1.96723 1.96720 1.88742 1.90282 1.90251 1.98104 1.87268 1.90428 1.89751 2.21404 2.08906 1.97992 1.91446 1.93753 1.93809 1.88893 1.88885 1.89462 0.01033 3.10797 3.12933 -1.03151 1.00685 -1.47007 2.64189 0.58191 1.72695 -0.44428 -2.50425 -0.00550 3.13344 3.07876 -0.06548 -2.96883 1.22947 -0.85884 -0.12304 2.99793 2.73840 -0.38367 -0.12276 3.03836 -0.02437 3.09924 2.51055 -0.64903 -1.12489 1.06758 3.10030 3.01684 -1.07388 0.95885 0.99041 -3.10031 -1.06759 3.03639 -1.12949 0.94590 -1.12748 0.98983 3.06522 0.93239 3.04970 -1.15809 0.23233 -2.95413 -1.97120 1.12552 2.28913 -0.89733 -1.08278 1.03668 3.05703 3.06719 -1.09653 0.92382 1.02415 -3.13957 -1.11922 -0.92761 1.11151 -3.05409 2.21665 -2.02742 0.09017 3.13848 -1.05797 1.05150 1.06835 -3.12811 -1.01864 -1.07422 1.01250 3.12198</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000117 0.000020 0.008384 0.001211</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">-3.327611e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">12 14 12 13 9 13 25 11 16 16 34 35 16 36 37 9 10 18 19 12 20 11 21 22 23 24 15 17 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4012 1.4967 1.2506 1.2707 1.4697 1.3835 1.0207 1.4766 1.3121 1.4053 1.0174 1.0156 1.4056 1.0195 1.0196 1.5616 1.5409 1.1075 1.1038 1.5268 1.1073 1.5442 1.1097 1.1069 1.117 1.1172 1.5268 1.5248 1.1049 1.1046 1.1032 1.1041 1.104 1.1053 1.1035 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 9 9 13 11 16 16 34 16 16 36 9 9 9 10 10 18 4 4 4 8 8 12 8 8 8 11 11 21 5 5 5 10 10 23 1 1 2 3 3 4 1 1 1 17 17 26 13 13 13 28 28 29 5 5 6 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 13 25 25 16 34 35 35 36 37 37 10 18 19 18 19 19 8 12 20 12 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 9 9 4 15 15 17 26 27 26 27 27 28 29 30 29 30 30 6 7 7 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.0913 121.0315 117.7366 121.1559 119.3479 120.6237 119.2578 118.2196 114.1909 119.0663 117.1882 114.4203 107.7235 107.7096 110.0402 108.873 107.8622 113.0162 111.9125 107.3939 109.6698 106.8292 107.7277 111.4307 110.5303 109.7549 108.9599 108.1477 107.9195 109.2388 111.416 112.1335 108.1758 108.9525 106.8066 122.8494 112.4963 124.6018 122.0542 122.3716 115.574 106.9715 108.0516 108.0657 112.7146 112.7104 108.1328 109.0257 108.9986 113.5059 107.2982 109.1116 108.7173 126.8423 119.6747 113.4741 109.6878 111.0116 111.0445 108.2276 108.2227 108.5573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">14 14 12 12 12 13 13 13 25 25 25 9 9 25 25 16 16 16 11 11 34 34 35 35 36 36 37 37 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 4 4 8 8 20 20 8 8 8 21 21 21 22 22 22 3 3 3 4 4 4 1 1 1 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">12 12 14 14 14 9 9 9 9 9 9 13 13 13 13 11 11 11 16 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">2 9 17 26 27 8 12 20 8 12 20 3 15 3 15 10 23 24 6 7 5 7 5 7 5 6 5 6 4 12 20 4 12 20 4 12 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 5 23 24 5 23 24 5 23 24 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.5964 178.0708 179.3118 -59.0813 57.7019 -84.3224 151.2704 33.2398 98.8139 -25.5933 -143.6239 -0.3119 179.5241 176.4441 -3.7199 -170.1737 70.3693 -49.289 -7.0272 171.816 157.1059 -21.7984 -6.9346 174.1612 -1.3621 177.6286 144.0005 -37.0088 -64.4517 61.171 177.6554 172.8503 -61.5271 54.9573 56.7409 -177.6364 -61.1521 173.9351 -64.7527 54.1671 -64.6317 56.6805 175.6002 53.3859 174.6981 -66.3822 13.33 -169.2477 -112.9223 64.5 131.1614 -51.4163 -62.0653 59.3761 175.1305 175.7121 -62.8466 52.9079 58.6495 -179.9092 -64.1548 -53.0987 63.7329 -174.9453 127.0659 -116.1024 5.2194 179.8242 -60.6174 60.2511 61.2055 -179.236 -58.3675 -61.5423 58.0161</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.8632"
                                 y3="0.8086"
                                 z3="0.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1006"
                                 y3="1.7235"
                                 z3="-1.7037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.7711"
                                 y3="-3.2032"
                                 z3="-1.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.3175"
                                 y3="-1.2699"
                                 z3="0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.0997" y3="0.1714" z3="0.2384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="5.0485" y3="1.5749" z3="0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.2495"
                                 y3="-0.6939"
                                 z3="0.2030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3620"
                                 y3="0.1506"
                                 z3="-0.9199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0970"
                                 y3="-0.3209"
                                 z3="-0.8956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7799"
                                 y3="0.9451"
                                 z3="0.3271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2472"
                                 y3="1.3605"
                                 z3="0.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0657"
                                 y3="0.8526"
                                 z3="-0.8406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1345"
                                 y3="-2.6362"
                                 z3="0.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.8039"
                                 y3="1.8794"
                                 z3="0.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4096"
                                 y3="-3.3946"
                                 z3="1.2868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3808"
                                 y3="0.3712"
                                 z3="0.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.6044"
                                 y3="1.6809"
                                 z3="1.6630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5218"
                                 y3="0.7805"
                                 z3="-1.8045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.0127"
                                 y3="-0.7249"
                                 z3="-1.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3115"
                                 y3="-0.8397"
                                 z3="-1.8387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1632"
                                 y3="1.8463"
                                 z3="0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6077"
                                 y3="0.3404"
                                 z3="1.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4191"
                                 y3="1.9899"
                                 z3="-0.5980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4640"
                                 y3="1.9516"
                                 z3="1.1816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6032"
                                 y3="-0.9103"
                                 z3="1.0723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2667"
                                 y3="2.8334"
                                 z3="0.4403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.4764"
                                 y3="1.8821"
                                 z3="-0.4714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4803"
                                 y3="-4.4638"
                                 z3="1.0695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5950"
                                 y3="-3.2234"
                                 z3="1.9957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3537"
                                 y3="-3.0647"
                                 z3="1.7297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3350"
                                 y3="2.4838"
                                 z3="1.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.1327"
                                 y3="0.7220"
                                 z3="1.6392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.9432"
                                 y3="1.6576"
                                 z3="2.5355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.0622"
                                 y3="1.6103"
                                 z3="0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5610"
                                 y3="2.4632"
                                 z3="0.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9069"
                                 y3="-1.6479"
                                 z3="0.1688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2546"
                                 y3="-0.5591"
                                 z3="0.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.299498 0.000000 4.700641 5.149695 0.000000 2.592076 3.615068 2.328469 0.000000 5.996901 5.764017 5.285146 4.646964 0.000000 7.948759 7.422574 7.640914 6.973775 2.402082 0.000000 8.250881 7.968896 6.634662 6.592317 2.317679 2.279235 0.000000 3.497834 3.025352 3.541221 2.453015 2.972725 5.044653 5.085444 0.000000 2.395471 2.416570 2.902973 1.440761 4.374998 6.539096 6.451675 1.533487 0.000000 3.646215 3.609340 4.626587 3.054722 2.447029 4.314997 4.762252 1.536515 2.573034 0.000000 5.140155 4.794215 5.622656 4.431700 1.463816 2.809495 3.638799 2.542882 3.924448 1.525588 0.000000 1.362548 1.226632 4.260826 2.465289 5.320680 7.239133 7.549365 2.528403 1.522664 3.077258 4.485855 0.000000 3.862157 4.785118 1.228287 1.386627 5.085329 7.485743 6.675552 3.298710 2.488544 4.072773 5.242248 3.711125 0.000000 1.431261 2.706326 6.083128 4.018976 7.113441 8.858277 9.413939 4.697739 3.718960 4.678521 6.074304 2.366201 5.259182 0.000000 4.563704 5.967874 2.392818 2.404054 5.843739 8.209908 7.267188 4.536137 3.782621 4.954587 6.081905 4.795311 1.505336 5.860508 0.000000 7.257220 6.901422 6.394797 5.930422 1.296598 1.377168 1.375040 4.189676 5.637668 3.647300 2.352138 6.554755 6.286086 8.323848 6.985559 0.000000 2.398300 4.195891 6.760215 4.663962 7.978799 9.751056 10.240636 5.803302 4.780742 5.596134 6.996415 3.660477 5.778451 1.513796 6.009074 9.190405 0.000000 3.966713 2.788618 4.262701 3.386628 3.345147 5.049402 5.343693 1.097646 2.158633 2.153469 2.770120 2.762147 4.210822 4.975028 5.542373 4.387998 6.253975 0.000000 4.366289 4.016473 3.053615 2.678265 2.604814 4.830032 4.414583 1.097076 2.152670 2.168714 2.759772 3.464614 3.061325 5.659334 4.288817 3.766326 6.680465 1.759709 0.000000 3.089186 2.685312 2.561787 2.050153 4.979493 7.127306 6.872883 2.150695 1.097543 3.500022 4.691416 2.104495 2.588104 4.311464 4.038055 6.181015 5.427570 2.446877 2.461327 0.000000 3.203227 3.106851 5.331107 3.459494 3.385487 4.894657 5.689500 2.170682 2.831474 1.096003 2.144254 2.747009 4.684081 3.967330 5.539949 4.471618 4.929597 2.493109 3.075180 3.807069 0.000000 3.632132 4.222399 4.411566 2.724452 2.685738 4.703793 4.864339 2.167847 2.800502 1.096639 2.148471 3.417397 3.654967 4.745836 4.245406 3.898892 5.399467 3.063099 2.533247 3.803406 1.764466 0.000000 5.480876 4.660604 6.108722 5.017157 2.114172 2.805208 3.981903 2.778184 4.217976 2.152764 1.096774 4.633113 5.865641 6.302476 6.870535 2.678977 7.384928 2.553045 3.088794 4.843898 2.479365 3.054102 0.000000 5.525286 5.404864 6.468898 5.070469 2.112547 2.760770 3.964258 3.475386 4.707413 2.139955 1.096725 5.080874 5.946088 6.317652 6.602855 2.655455 7.089944 3.749721 3.767124 5.582828 2.425673 2.458404 1.780578 0.000000 2.279627 3.858819 3.207985 1.016208 4.897217 7.144090 6.911006 2.992721 2.115718 3.110787 4.539181 2.642141 2.077111 3.617477 2.501047 6.175522 4.008796 3.956060 3.365354 2.926430 3.338222 2.544765 5.232586 4.974388 0.000000 2.072186 2.681120 6.691465 4.551022 6.903481 8.411294 9.220836 4.713282 4.054853 4.466930 5.709385 2.647012 5.885823 1.095847 6.553882 8.036500 2.147718 4.858627 5.758176 4.744293 3.569169 4.673620 5.841051 5.845342 4.145111 0.000000 2.072342 2.681071 6.315142 4.507746 7.799205 9.559982 10.083835 5.158426 4.056291 5.398542 6.785933 2.647197 5.640992 1.095668 6.351385 9.013555 2.147680 5.288921 6.102978 4.392527 4.724705 5.577161 6.897505 7.134872 4.293691 1.788727 0.000000 5.510043 6.808678 2.534128 3.323278 6.569034 8.927678 7.762292 5.352053 4.601321 5.908964 6.959480 5.679374 2.137703 6.789120 1.093346 7.642752 6.918785 6.306422 4.962955 4.649755 6.552826 5.240653 7.722443 7.531761 3.555626 7.538982 7.184806 0.000000 4.939936 6.358004 3.012220 2.772490 5.316350 7.602133 6.615914 4.560751 4.127484 4.695846 5.658757 5.178932 2.134355 6.237173 1.093353 6.383513 6.343354 5.632049 4.245381 4.571435 5.362617 3.839298 6.556720 6.066372 2.686925 6.800153 6.871534 1.783310 0.000000 4.172813 5.897385 3.168104 2.596305 6.514284 8.854368 8.109264 4.973285 3.999992 5.278753 6.545371 4.694105 2.146432 5.322816 1.093764 7.705005 5.252696 5.961932 4.945790 4.332469 5.671547 4.540783 7.331220 6.976669 2.374208 6.106038 5.815628 1.776562 1.785768 0.000000 3.355691 4.824604 7.813045 5.734390 8.883288 10.531654 11.165227 6.728120 5.750098 6.474014 7.812450 4.504763 6.857260 2.161501 7.086756 10.063043 1.093488 7.082100 7.655411 6.358801 5.703000 6.342988 8.129825 7.841128 5.095863 2.496786 2.496706 7.978313 7.421604 6.299064 0.000000 2.655415 4.622944 6.438626 4.549101 8.368860 10.305955 10.576272 6.088285 4.878496 6.060546 7.530489 3.946258 5.467926 2.157963 5.561659 9.621703 1.095060 6.620866 6.857145 5.397802 5.549378 5.767918 7.977614 7.709161 3.929777 3.062242 2.496236 6.368446 6.023620 4.697885 1.780164 0.000000 2.655201 4.622806 6.802160 4.591300 7.555653 9.268941 9.771174 5.722376 4.877270 5.262353 6.593965 3.946021 5.716109 2.157854 5.788187 8.729041 1.094982 6.288174 6.557330 5.682955 4.622870 4.915439 7.099867 6.555280 3.769704 2.496001 3.062050 6.759184 5.943567 5.047370 1.780111 1.758866 0.000000 8.961364 8.402797 8.458685 7.922766 3.293813 1.014318 2.444765 6.006631 7.508810 5.324171 3.823171 8.240652 8.360547 9.870345 9.048559 2.089103 10.755218 5.979881 5.718659 8.055591 5.905230 5.678485 3.768222 3.723418 8.107310 9.409987 10.569349 9.715776 8.402537 9.734700 11.529602 11.311203 10.255048 0.000000 7.606540 7.000839 7.893458 6.965342 2.719209 1.013756 3.233351 4.950996 6.421623 4.074485 2.563359 6.917353 7.650747 8.385587 8.420230 2.101064 9.296521 4.863337 4.958847 7.074404 4.442040 4.578036 2.377181 2.324817 7.067297 7.837402 9.090412 9.221997 7.857232 8.964562 10.005548 9.937047 8.825377 1.726849 0.000000 8.149710 7.998603 6.004272 6.235868 2.565281 3.228074 1.014229 5.007593 6.240248 4.876560 4.017170 7.475864 6.123612 9.400554 6.648237 2.087859 10.187167 5.387035 4.179736 6.584204 5.897078 4.853173 4.473334 4.466534 6.613756 9.325422 10.045749 7.038244 6.007551 7.560426 11.162901 10.419792 9.739192 3.458982 4.128327 0.000000 9.219980 8.869677 7.605029 7.605501 3.238518 2.452550 1.014108 6.041255 7.437670 5.678850 4.444092 8.504009 7.677873 10.351543 8.242910 2.092347 11.182792 6.221452 5.390041 7.842851 6.552606 5.808074 4.675127 4.649916 7.913075 10.110319 11.026074 8.707406 7.564010 9.093892 12.087084 11.548266 10.692514 2.179377 3.466248 1.732990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5597165 0.2121698 0.1735666</array>
                  </module>
               </module>
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                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13230 0.85934 0.94760 0.86943 1.11704 1.18108 1.16278 0.28528 0.36296 0.33083 1.13248 0.85918 0.97474 0.84395 1.17709 1.11402 1.10622 0.40666 0.28957 0.31045 1.13245 0.85926 0.97065 0.83865 1.03284 1.25064 1.12457 0.36766 0.39228 0.27366 1.15912 0.83118 0.82293 0.69223 1.17935 0.96587 0.98858 0.46967 0.09239 0.16505 1.15961 0.83053 0.86909 0.70600 0.92210 1.05299 0.99415 0.00017 0.24347 0.32006 1.15902 0.83146 0.81719 0.70953 0.96946 0.97074 1.23255 0.18764 0.20626 0.58291 1.15901 0.83143 0.81584 0.72003 0.96099 0.97205 1.23943 0.15823 0.22404 0.57497 1.17425 0.81417 0.72656 0.62199 0.84974 0.93402 0.89542 0.06597 0.18554 0.11941 1.17425 0.81401 0.73032 0.62727 0.90214 0.85109 0.88901 0.06222 0.04031 0.11540 1.17426 0.81412 0.72644 0.61263 0.87596 0.90503 0.89488 0.09470 0.15458 0.15478 1.17428 0.81421 0.73185 0.64635 0.87248 0.84736 0.93864 0.08495 0.13466 0.22804 1.17456 0.81385 0.80434 0.24353 0.80740 0.87582 0.78651 0.10856 0.08837 0.10836 1.17451 0.81422 0.79496 0.19526 0.74957 0.86083 0.89512 0.14539 0.08630 0.06597 1.17432 0.81426 0.74922 0.57453 0.84768 0.82192 0.95317 0.09149 0.09774 0.10180 1.17415 0.81427 0.72760 0.70488 0.92689 0.93407 0.89946 0.19839 0.24058 0.18870 1.17440 0.81454 0.78651 0.13785 0.91500 0.82168 0.81644 0.03834 0.08381 0.16753 1.17418 0.81434 0.72669 0.67286 0.91722 0.93509 0.88617 0.19141 0.22142 0.14661 0.51585 0.26930 0.51063 0.20550 0.50922 0.19679 0.52116 0.28339 0.51746 0.27405 0.52030 0.28143 0.52227 0.27557 0.49476 0.17824 0.51766 0.25736 0.51717 0.25289 0.50871 0.23341 0.50974 0.24705 0.51240 0.26514 0.51159 0.26894 0.51253 0.25630 0.51297 0.26174 0.49816 0.20431 0.49405 0.16305 0.48898 0.18084 0.49988 0.21227</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5283 3.7265 4.5765</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.0052 -104.9874 -109.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4550 -6.9076 -2.3178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.9925 -14.9897 -19.0028 3.4550 -6.9076 -2.3178</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">210.8259 35.4123 -8.8170 31.8733 42.5289 18.8745 -8.8594 -7.0114 39.3457 -4.5549</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3548.5419 -1987.2249 -620.2773 26.8470 63.2818 20.2499 -64.4849 20.2323 19.5623 -1023.9676 -1126.0481 -470.6437 51.0445 -31.2655 12.3776</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="-2.829833"
                                 y3="0.819313"
                                 z3="0.291531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.312759"
                                 y3="1.587509"
                                 z3="-1.846403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.491601"
                                 y3="-3.13267"
                                 z3="-1.076754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.33183"
                                 y3="-1.337078"
                                 z3="0.13337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.03282"
                                 y3="0.251198"
                                 z3="0.198081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.067091"
                                 y3="1.569355"
                                 z3="0.376159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.113921"
                                 y3="-0.771668"
                                 z3="0.580187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.318194"
                                 y3="0.193043"
                                 z3="-1.019574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.13088"
                                 y3="-0.386745"
                                 z3="-0.969573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.703263"
                                 y3="1.05169"
                                 z3="0.200641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.190881"
                                 y3="1.463409"
                                 z3="0.153994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.140963"
                                 y3="0.757325"
                                 z3="-0.927061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.987324"
                                 y3="-2.67011"
                                 z3="-0.002102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.810065"
                                 y3="1.940934"
                                 z3="0.437245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.238762"
                                 y3="-3.543763"
                                 z3="1.224506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.328494"
                                 y3="0.373865"
                                 z3="0.364402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.444784"
                                 y3="1.800963"
                                 z3="1.816605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.410717"
                                 y3="0.789761"
                                 z3="-1.947926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.017808"
                                 y3="-0.657526"
                                 z3="-1.092698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.287664"
                                 y3="-0.939955"
                                 z3="-1.915893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.077143"
                                 y3="1.966773"
                                 z3="0.245766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.533675"
                                 y3="0.476762"
                                 z3="1.131192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.36218"
                                 y3="2.045079"
                                 z3="-0.784117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.402997"
                                 y3="2.154422"
                                 z3="1.005813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.778507"
                                 y3="-0.990817"
                                 z3="0.983361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.262248"
                                 y3="2.892545"
                                 z3="0.31425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.547132"
                                 y3="1.860258"
                                 z3="-0.381548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.840792"
                                 y3="-4.418594"
                                 z3="0.925648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.272156"
                                 y3="-3.923151"
                                 z3="1.59984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.753792"
                                 y3="-3.013671"
                                 z3="2.044546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.17786"
                                 y3="2.613134"
                                 z3="1.973314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.97219"
                                 y3="0.836515"
                                 z3="1.913442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.682524"
                                 y3="1.865858"
                                 z3="2.612043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.971495"
                                 y3="1.615225"
                                 z3="0.839792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.603318"
                                 y3="2.441666"
                                 z3="0.140779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583684"
                                 y3="-1.64189"
                                 z3="0.611811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.051587"
                                 y3="-0.811662"
                                 z3="0.181631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.329861 0.000000 4.791419 5.117525 0.000000 2.630408 3.665369 2.322614 0.000000 5.890856 5.877147 5.049487 4.645103 0.000000 7.932914 7.707288 7.424221 7.032247 2.430537 0.000000 8.106650 8.161472 6.304099 6.485911 2.350158 2.350364 0.000000 3.467172 3.090323 3.423361 2.528463 2.975779 5.137541 5.146737 0.000000 2.435446 2.462387 2.821395 1.469692 4.371131 6.637181 6.445732 1.561560 0.000000 3.541896 3.684275 4.535230 3.138844 2.463256 4.397929 4.787754 1.540934 2.608175 0.000000 5.063728 4.929479 5.462087 4.500294 1.476571 2.886722 3.704238 2.549127 3.964791 1.544246 0.000000 1.401196 1.250563 4.227867 2.483089 5.318848 7.369791 7.565908 2.524762 1.526752 3.073758 4.520189 0.000000 3.956909 4.825509 1.270661 1.383478 4.973496 7.400816 6.416255 3.307153 2.484021 4.092796 5.216448 3.732792 0.000000 1.496704 2.753522 6.248668 4.120601 7.052481 8.885140 9.328246 4.713806 3.817756 4.606178 6.026576 2.459302 5.424262 0.000000 4.736917 6.075682 2.454189 2.463473 5.805316 8.162564 6.961052 4.628577 3.846087 5.092932 6.162809 4.893114 1.526781 6.108461 0.000000 7.172544 7.104001 6.132377 5.917768 1.312052 1.405297 1.405598 4.246245 5.671225 3.691688 2.408479 6.608237 6.136614 8.288375 6.861628 0.000000 2.428489 4.243669 6.952692 4.729806 7.806149 9.623113 9.975771 5.771939 4.850857 5.447490 6.849107 3.731552 5.937358 1.524827 6.260612 9.006437 0.000000 3.939188 2.839723 4.118080 3.448435 3.430863 5.262220 5.563232 1.107461 2.172064 2.184154 2.835640 2.748506 4.208497 4.982895 5.618232 4.568240 6.226565 0.000000 4.347584 4.086677 2.899122 2.736025 2.559720 4.849044 4.426027 1.103755 2.169181 2.166353 2.725566 3.465122 3.043098 5.692195 4.334963 3.761323 6.659439 1.787349 0.000000 3.216524 2.728319 2.479086 2.087854 4.955231 7.206459 6.873065 2.160058 1.107314 3.522805 4.707533 2.141650 2.597351 4.494362 4.079744 6.202186 5.604604 2.424344 2.464268 0.000000 3.125582 3.198850 5.298759 3.593503 3.417821 5.007447 5.742825 2.192102 2.911256 1.109703 2.174784 2.785369 4.763948 3.892007 5.749395 4.541522 4.789870 2.511755 3.092456 3.870986 0.000000 3.483612 4.266382 4.353644 2.786714 2.677182 4.723950 4.779209 2.180074 2.815955 1.106901 2.162110 3.386563 3.674315 4.636102 4.394868 3.872881 5.196956 3.097427 2.542967 3.822184 1.792355 0.000000 5.442106 4.815898 5.919357 5.091804 2.152320 2.981459 4.167429 2.768277 4.260238 2.169924 1.117021 4.685833 5.836413 6.292788 6.945250 2.824614 7.290960 2.595858 3.034243 4.848990 2.507625 3.077573 0.000000 5.447497 5.540296 6.377235 5.186585 2.161336 2.799316 4.011518 3.506509 4.779955 2.180233 1.117178 5.131808 5.982163 6.242674 6.766059 2.699876 6.904666 3.815240 3.772208 5.633162 2.454074 2.514882 1.793731 0.000000 2.204651 3.865328 3.238477 1.020736 5.030720 7.333853 6.907688 3.132001 2.144359 3.308122 4.739949 2.614783 2.101697 3.608412 2.620498 6.288159 3.949350 4.068858 3.498641 2.940950 3.568589 2.742595 5.430095 5.232400 0.000000 2.117969 2.696864 6.776031 4.652842 6.827745 8.434012 9.146442 4.678244 4.116391 4.373436 5.639568 2.712435 6.018180 1.104895 6.808019 7.997852 2.201593 4.798939 5.735974 4.853924 3.466017 4.573012 5.792996 5.754831 4.210665 0.000000 2.117952 2.685632 6.469929 4.563580 7.770503 9.648421 10.059221 5.182478 4.131050 5.344098 6.770902 2.702536 5.774119 1.104625 6.536679 9.030092 2.201333 5.308462 6.149271 4.562844 4.667846 5.478781 6.923497 7.093349 4.202010 1.789044 0.000000 5.368051 6.631764 2.735604 3.222187 6.788845 9.158402 7.860499 5.450899 4.511279 6.076336 7.172712 5.505704 2.155534 6.675341 1.103216 7.832162 6.801285 6.360321 5.137212 4.525619 6.701763 5.444709 7.897299 7.824367 3.428828 7.473092 6.961108 0.000000 5.544758 6.812343 2.799495 3.156139 5.505722 7.757098 6.323081 4.914559 4.454823 5.259110 6.096888 5.637776 2.155875 6.946648 1.104146 6.415344 7.086839 5.938391 4.424711 4.721344 6.053654 4.497579 6.945699 6.666798 3.353762 7.552953 7.459835 1.777813 0.000000 4.350022 6.051677 3.368947 2.577133 6.081157 8.385231 7.371324 4.895403 4.046440 5.095515 6.259304 4.816718 2.212302 5.599982 1.103957 7.161878 5.520335 5.923769 4.803696 4.494736 5.602924 4.271984 7.108693 6.713200 2.284439 6.336620 6.119140 1.798141 1.794481 0.000000 3.399915 4.883744 8.017369 5.812187 8.726137 10.421104 10.923299 6.709756 5.834201 6.337830 7.676596 4.591182 7.026773 2.163845 7.347421 9.898166 1.105251 7.066329 7.647480 6.548588 5.569314 6.155882 8.048497 7.656100 5.052136 2.549535 2.551473 7.853587 8.180980 6.587128 0.000000 2.687115 4.666155 6.691142 4.598411 8.207633 10.182704 10.300168 6.083157 4.956188 5.932180 7.402583 4.011306 5.643127 2.179320 5.796547 9.440143 1.103492 6.624804 6.866521 5.603158 5.436394 5.572780 7.907618 7.546790 3.795234 3.115858 2.548667 6.196577 6.696498 5.019881 1.789486 0.000000 2.684608 4.672417 6.983874 4.682775 7.316433 9.035644 9.405447 5.656209 4.940960 5.070786 6.379723 4.016282 5.888367 2.179829 6.096002 8.453068 1.103618 6.221409 6.495052 5.840389 4.443484 4.679620 6.935739 6.300541 3.799800 2.551582 3.115954 6.762414 6.794688 5.277487 1.789532 1.791878 0.000000 8.854232 8.708919 8.245439 7.909088 3.302752 1.017352 2.549527 6.118795 7.597724 5.336698 3.845310 8.346840 8.215719 9.795256 8.874174 2.113391 10.463629 6.274951 5.782640 8.174236 5.934631 5.563353 3.981081 3.612821 8.177689 9.336474 10.592130 9.871483 8.380600 9.086153 11.251169 11.023763 9.818543 0.000000 7.609631 7.246419 7.649432 7.035975 2.695904 1.015586 3.283187 4.976446 6.489516 4.140778 2.603270 7.032966 7.576671 8.433483 8.433844 2.097936 9.224264 4.966828 4.897176 7.097107 4.552231 4.626420 2.456708 2.381640 7.295175 7.880388 9.183768 9.444879 8.149233 8.590570 9.952840 9.869609 8.665673 1.744572 0.000000 7.817950 8.002048 5.552676 5.942653 2.481962 3.255965 1.019528 4.921667 6.060727 4.741529 3.946896 7.303783 5.698268 9.128096 6.155761 2.046852 9.737454 5.466154 4.073058 6.430765 5.784925 4.600111 4.525200 4.395751 6.406202 9.066879 9.829731 7.005889 5.455230 6.640642 10.735300 9.957483 9.199752 3.547787 4.110680 0.000000 9.030603 8.934833 7.055773 7.402246 3.200453 2.583857 1.019639 5.943410 7.286540 5.663657 4.481269 8.414796 7.282434 10.241793 7.855008 2.099507 10.939505 6.238509 5.194863 7.634178 6.589219 5.745352 4.765015 4.773798 7.873071 10.024284 10.944825 8.709373 7.189048 8.321253 11.876020 11.280041 10.384072 2.515825 3.561362 1.740423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5290450 0.2150285 0.1755922</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= 205 205 206 206 206 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 8848 LenP2D= 27897.</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= 210 RedAO= T EigKep= 2.48D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 206 206 206 206 MxSgAt= 37 MxSgA2= 37.</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">-836.204624640993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.353488425026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148863784033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.473221538878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119733113851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.691407369960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.781814168918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.630810829020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.939403459060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.689786112818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058975283798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.695193004804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005406891986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.695927658179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000734653375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.695955014309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027356130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.695960883861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005869552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134208874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173325012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134503800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134446636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134545316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134553206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134553548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134553651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696134553619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-836.696134554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.338037528299e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.452005392532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533593335182e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250283814.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153864 IEndB=      153864 NGot=  4160749568 MDV=  3915162615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3915162615 LenY=  3915118074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.94701317e-01 1.46610556e+00 1.80052845e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 7 7 7 7 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">0.003320022 -0.015379125 0.014707358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005045600 0.029441022 -0.022398584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015378815 -0.015711190 -0.051432434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367032 -0.009891956 0.006458612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013695230 -0.005863832 -0.000158365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010010857 0.026450042 0.001137602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018431878 -0.021769263 -0.000359265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007810351 0.007993065 -0.003118543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615199 -0.000612874 -0.003636497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003227842 -0.003808892 -0.003128881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001693745 -0.009670656 0.001697372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020891319 -0.029880234 0.001464723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012490539 0.019944605 0.039411560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022499236 0.021389499 0.007563796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004049149 -0.005063502 0.005736455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164550 -0.009717016 -0.000666842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590743 -0.008005881 0.004528853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283565 0.003663881 -0.006081736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265693 -0.003619141 0.001511067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194493 -0.003365661 -0.007034193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005492456 0.007866861 0.000129585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000823139 -0.004146838 0.005802805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365955 0.009775076 -0.008920437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111216 0.010073507 0.008862377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876085 0.000659553 0.002164335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086501 0.006069919 -0.004274120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965687 0.002489227 -0.007412683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037455 -0.003964864 -0.000778334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004350527 -0.000514156 0.007059863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331747 0.001406752 0.006297419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968680 0.004995702 0.000109432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857777 -0.004515217 -0.000517408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244628 0.001834808 0.005826282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705755 0.001585998 -0.000044621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003007487 -0.001278046 -0.000211876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005822649 0.001695831 -0.000189591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237719 -0.000557003 -0.000105086</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051432434</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010862063</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.712765331253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.712820951007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055619753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713066243147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245292140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713061600502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004642645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067122333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005521831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067166863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067231025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067244232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067244864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067244891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713067244965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-836.713067245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.327628356927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.428502622518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522556083566e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250283814.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153864 IEndB=      153864 NGot=  4160749568 MDV=  3915162615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3915162615 LenY=  3915118074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.812030 -18.762095 -18.715884 -14.015457 -14.008722 -13.996681 -13.948930 -10.029940 -9.989208 -9.988540 -9.963302 -9.947381 -9.912097 -9.903424 -9.893626 -9.882237 -9.881932 -1.010715 -0.933392 -0.930274 -0.883606 -0.836446 -0.789488 -0.780856 -0.721456 -0.704325 -0.673145 -0.643935 -0.602257 -0.574163 -0.545101 -0.528570 -0.516834 -0.503253 -0.486435 -0.479815 -0.471414 -0.443330 -0.421837 -0.415520 -0.412004 -0.407523 -0.402326 -0.398180 -0.384237 -0.374939 -0.361940 -0.360597 -0.354667 -0.343481 -0.342204 -0.327900 -0.324725 -0.317609 -0.311775 -0.309195 -0.289418 -0.281805 -0.278193 -0.262422 -0.232800 -0.217517 -0.203709 -0.187854 -0.185801 -0.173387 -0.047738 -0.007740 0.019864 0.038598 0.049189 0.073436 0.079964 0.085415 0.098365 0.108417 0.110566 0.113357 0.125944 0.133261 0.138371 0.143535 0.149295 0.152187 0.154557 0.158051 0.162763 0.164182 0.175468 0.177843 0.180520 0.180923 0.188652 0.190199 0.195853 0.206152 0.221005 0.226870 0.231879 0.240192 0.254484 0.258798 0.262308 0.263884 0.268683 0.271619 0.282409 0.285389 0.295242 0.300052 0.305949 0.321940 0.330121 0.342296 0.350532 0.366556 0.373862 0.381969 0.390725 0.400784 0.403737 0.413445 0.424518 0.430854 0.441725 0.452308 0.458749 0.464576 0.475569 0.482664 0.489997 0.498971 0.514232 0.518359 0.523656 0.550613 0.554561 0.577745 0.590152 0.610162 0.641172 0.657670 0.678196 0.680180 0.709502 0.731665 0.748457 0.751672 0.776375 0.780395 0.788305 0.792661 0.828812 0.837941 0.851030 0.863555 0.867406 0.895206 0.903494 0.919979 0.927029 0.935316 0.951199 0.962379 0.973433 0.991414 1.007052 1.026263 1.051469 1.055351 1.068979 1.072324 1.075805 1.081980 1.093345 1.106028 1.110932 1.123165 1.171159 1.186671 1.235354 1.254684 1.289441 1.307406 1.326352 1.348794 1.417296 1.431288 1.486864 1.503482 1.681366 1.716803 1.749255 22.392706 22.406652 22.431557 22.482978 22.558651 22.608191 22.618058 22.631544 22.656085 22.691453 31.426743 31.494767 31.498359 31.572649 41.512650 41.547098 41.568944</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.115781 29.116857 29.117905 22.045219 22.047447 22.047140 22.047181 15.956126 15.959088 15.961121 15.959828 15.957579 15.959012 15.956571 15.955328 15.957103 15.957089 2.479134 2.786626 2.457162 1.856884 2.108352 1.978172 1.913225 1.597373 1.501861 1.517430 1.548369 1.583685 1.580194 1.563476 1.541763 1.791442 1.458004 1.387338 1.459160 1.406716 1.144952 1.453018 1.423924 1.325711 1.660634 1.293105 1.774163 1.130560 1.429149 1.206836 1.239224 1.376483 1.267932 1.422566 1.787684 1.609192 1.435019 1.452767 1.991685 1.445664 1.277411 1.367047 2.246841 2.380401 1.691623 2.062496 2.347276 1.798228 1.707089 2.296372 2.119474 1.891674 1.979457 1.376546 1.388753 1.280449 1.222706 1.166497 1.299674 1.149709 1.343763 1.289599 1.338713 1.544614 1.169169 1.574810 1.315250 1.306575 1.369611 1.272374 1.191514 1.254476 1.153488 1.349349 1.169964 1.678127 1.649283 1.422940 1.533112 1.400315 1.806116 1.825131 1.513193 1.513054 1.448463 1.498327 1.428575 1.478721 1.390714 1.318058 1.537905 1.968798 1.379058 1.502023 1.527633 1.635216 1.575825 1.727169 1.946886 1.918800 1.908551 1.792035 2.080662 1.813796 2.701879 1.830510 2.278614 1.888958 2.341825 2.610796 2.295415 2.549268 2.223275 2.543775 2.126145 2.785114 2.637065 2.472341 2.544347 2.349585 2.249107 2.023925 2.355231 2.109451 2.272047 2.344936 2.410243 2.218444 2.334606 2.487649 2.404540 2.517746 2.661560 2.494158 2.611167 2.537757 2.911164 2.849053 2.856330 2.851397 2.973992 2.878402 3.026391 3.020209 2.806634 3.182454 2.725433 2.990064 2.853705 2.929069 2.829564 2.828759 2.510641 2.683881 2.638563 2.650388 2.590632 2.687112 2.637245 2.778889 2.762081 2.769847 2.627320 2.927269 2.937261 2.974044 3.010934 3.128240 3.002331 3.299323 3.290101 3.618465 3.693239 5.124510 5.041498 5.330894 57.402707 57.402952 57.406800 57.404906 57.410223 57.382049 57.385941 57.403716 57.391462 57.375806 80.072519 80.073780 80.074353 80.071267 105.847616 105.841557 105.845761</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.327628356927D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6129.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T20:14:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N N 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="37">-0.248649 -0.214373 -0.242657 -0.366386 -0.098176 -0.666756 -0.656013 -0.387059 -0.206030 -0.407389 -0.472816 0.188709 0.217879 -0.226123 -0.809001 0.243911 -0.685998 0.214855 0.283868 0.293985 0.195449 0.208492 0.198265 0.202156 0.326993 0.224976 0.229938 0.257877 0.243213 0.222463 0.219472 0.231171 0.225291 0.297537 0.342893 0.330186 0.287846</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="61">-13.99668 -13.94893 -10.02994 -9.98921 -9.98854 -9.96330 -9.94738 -9.91210 -9.90342 -9.89363 -9.88224 -9.88193 -1.01072 -0.93339 -0.93027 -0.88361 -0.83645 -0.78949 -0.78086 -0.72146 -0.70433 -0.67314 -0.64394 -0.60226 -0.57416 -0.54510 -0.52857 -0.51683 -0.50325 -0.48643 -0.47981 -0.47141 -0.44333 -0.42184 -0.41552 -0.41200 -0.40752 -0.40233 -0.39818 -0.38424 -0.37494 -0.36194 -0.36060 -0.35467 -0.34348 -0.34220 -0.32790 -0.32472 -0.31761 -0.31178 -0.30920 -0.28942 -0.28180 -0.27819 -0.26242 -0.23280 -0.21752 -0.20371 -0.18785 -0.18580 -0.17339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.04774 -0.00774 0.01986 0.03860 0.04919 0.07344 0.07996 0.08541 0.09836 0.10842 0.11057 0.11336 0.12594 0.13326 0.13837 0.14354 0.14929 0.15219 0.15456 0.15805 0.16276 0.16418 0.17547 0.17784 0.18052 0.18092 0.18865 0.19020 0.19585 0.20615 0.22100 0.22687 0.23188 0.24019 0.25448 0.25880 0.26231 0.26388 0.26868 0.27162 0.28241 0.28539 0.29524 0.30005 0.30595 0.32194 0.33012 0.34230 0.35053 0.36656 0.37386 0.38197 0.39072 0.40078 0.40374 0.41345 0.42452 0.43085 0.44172 0.45231 0.45875 0.46458 0.47557 0.48266 0.49000 0.49897 0.51423 0.51836 0.52366 0.55061 0.55456 0.57775 0.59015 0.61016 0.64117 0.65767 0.67820 0.68018 0.70950 0.73167 0.74846 0.75167 0.77637 0.78039 0.78831 0.79266 0.82881 0.83794 0.85103 0.86355 0.86741 0.89521 0.90349 0.91998 0.92703 0.93532 0.95120 0.96238 0.97343 0.99141 1.00705 1.02626 1.05147 1.05535 1.06898 1.07232 1.07580 1.08198 1.09334 1.10603 1.11093 1.12317 1.17116 1.18667 1.23535 1.25468 1.28944 1.30741 1.32635 1.34879 1.41730 1.43129 1.48686 1.50348 1.68137 1.71680 1.74925 22.39271 22.40665 22.43156 22.48298 22.55865 22.60819 22.61806 22.63154 22.65609 22.69145 31.42674 31.49477 31.49836 31.57265 41.51265 41.54710 41.56894</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-18.81203 -18.76210 -18.71588 -14.01546 -14.00872 -13.99668 -13.94893 -10.02994 -9.98921 -9.98854 -9.96330 -9.94738 -9.91210 -9.90342 -9.89363 -9.88224 -9.88193 -1.01072 -0.93339 -0.93027 -0.88361 -0.83645 -0.78949 -0.78086 -0.72146 -0.70433 -0.67314 -0.64394 -0.60226 -0.57416 -0.54510 -0.52857 -0.51683 -0.50325 -0.48643 -0.47981 -0.47141 -0.44333 -0.42184 -0.41552 -0.41200 -0.40752 -0.40233 -0.39818 -0.38424 -0.37494 -0.36194 -0.36060 -0.35467 -0.34348 -0.34220 -0.32790 -0.32472 -0.31761 -0.31178 -0.30920 -0.28942 -0.28180 -0.27819 -0.26242 -0.23280 -0.21752 -0.20371 -0.18785 -0.18580 -0.17339 -0.04774 -0.00774 0.01986 0.03860 0.04919 0.07344 0.07996 0.08541 0.09836 0.10842 0.11057 0.11336 0.12594 0.13326 0.13837 0.14354 0.14929 0.15219 0.15456 0.15805 0.16276 0.16418 0.17547 0.17784 0.18052 0.18092 0.18865 0.19020 0.19585 0.20615 0.22100 0.22687 0.23188 0.24019 0.25448 0.25880 0.26231 0.26388 0.26868 0.27162 0.28241 0.28539 0.29524 0.30005 0.30595 0.32194 0.33012 0.34230 0.35053 0.36656 0.37386 0.38197 0.39072 0.40078 0.40374 0.41345 0.42452 0.43085 0.44172 0.45231 0.45875 0.46458 0.47557 0.48266 0.49000 0.49897 0.51423 0.51836 0.52366 0.55061 0.55456 0.57775 0.59015 0.61016 0.64117 0.65767 0.67820 0.68018 0.70950 0.73167 0.74846 0.75167 0.77637 0.78039 0.78831 0.79266 0.82881 0.83794 0.85103 0.86355 0.86741 0.89521 0.90349 0.91998 0.92703 0.93532 0.95120 0.96238 0.97343 0.99141 1.00705 1.02626 1.05147 1.05535 1.06898 1.07232 1.07580 1.08198 1.09334 1.10603 1.11093 1.12317 1.17116 1.18667 1.23535 1.25468 1.28944 1.30741 1.32635 1.34879 1.41730 1.43129 1.48686 1.50348 1.68137 1.71680 1.74925 22.39271 22.40665 22.43156 22.48298 22.55865 22.60819 22.61806 22.63154 22.65609 22.69145 31.42674 31.49477 31.49836 31.57265 41.51265 41.54710 41.56894</array>
                        <matrix cols="210"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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">10  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">11  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">12  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">13  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">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">15  C  1S</scalar>
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                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13240 0.85928 0.94939 0.89632 1.12492 1.15784 1.13226 0.33784 0.38159 0.32540 1.13253 0.85914 0.97672 0.85603 1.15160 1.10310 1.12185 0.40358 0.31050 0.31624 1.13252 0.85922 0.97124 0.86231 1.03719 1.26348 1.07836 0.36755 0.42830 0.27904 1.15917 0.83114 0.82604 0.70519 1.14434 0.96981 0.99869 0.43594 0.11939 0.20561 1.15966 0.83050 0.87137 0.71870 0.92806 1.04944 0.97050 0.02063 0.23942 0.32079 1.15908 0.83143 0.81869 0.71971 1.00555 0.96351 1.18131 0.25581 0.21147 0.51322 1.15914 0.83130 0.82483 0.74131 0.97834 0.95559 1.19981 0.18644 0.21598 0.54122 1.17429 0.81417 0.72575 0.63615 0.84329 0.92312 0.89293 0.08456 0.17261 0.12203 1.17432 0.81403 0.72905 0.64798 0.88848 0.84484 0.87811 0.06136 0.03696 0.10755 1.17430 0.81416 0.72537 0.62391 0.86541 0.89851 0.89322 0.08737 0.15477 0.15426 1.17434 0.81424 0.72957 0.66013 0.86281 0.83673 0.92824 0.09074 0.13521 0.22508 1.17466 0.81383 0.80489 0.28111 0.79260 0.85485 0.77937 0.11251 0.08686 0.08972 1.17458 0.81424 0.79504 0.22505 0.74677 0.85003 0.87411 0.13898 0.08113 0.05317 1.17444 0.81423 0.75096 0.59976 0.83347 0.80160 0.93801 0.11066 0.10623 0.08720 1.17420 0.81432 0.72660 0.71171 0.93178 0.91882 0.88444 0.23350 0.21270 0.17048 1.17447 0.81458 0.78510 0.18750 0.89741 0.81400 0.80742 0.06005 0.06617 0.18188 1.17421 0.81437 0.72590 0.68361 0.91924 0.93040 0.87167 0.20286 0.22055 0.13395 0.51176 0.27501 0.50673 0.20560 0.50305 0.20317 0.51522 0.29184 0.51217 0.27802 0.51238 0.29532 0.51267 0.28618 0.48830 0.17870 0.51294 0.25765 0.51259 0.25361 0.50458 0.24522 0.50416 0.24417 0.51093 0.27926 0.50692 0.27650 0.50873 0.26089 0.50879 0.26287 0.49335 0.19765 0.49471 0.16981 0.48987 0.18947 0.49625 0.21315</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N N 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="37">-0.297255 -0.231293 -0.279208 -0.395325 -0.109084 -0.659767 -0.633955 -0.388906 -0.182678 -0.391287 -0.457113 0.209600 0.246900 -0.216547 -0.778563 0.211422 -0.676755 0.213231 0.287675 0.293774 0.192941 0.209802 0.192299 0.201152 0.332998 0.229416 0.233799 0.250199 0.251668 0.209807 0.216582 0.230389 0.228338 0.308994 0.335482 0.320663 0.290608</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">5.83756766e-01 1.35122742e+00 1.83745116e+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">1.4838 3.4345 4.6703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9841</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.1757 -101.6570 -109.6982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0906 -8.1305 -2.6022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.6679 -9.8134 -17.8545 4.0906 -8.1305 -2.6022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">144.7580 31.5744 -5.7609 21.9429 35.9239 24.1950 -5.6269 -5.3237 41.8239 -4.0833</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3902.8384 -2033.2357 -696.7415 31.4145 -2.9954 73.2912 -90.4694 -52.3775 14.8567 -1001.2695 -1101.7625 -491.6038 99.9740 -34.4685 39.0440</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">-836.7130672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.345E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.281E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.5704366,-7.2960259,-13.2744107,3.0412788,-6.0448472,-1.9347019</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H20N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5837568 1.3512274 1.8374512</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="-2.82983279"
                        y3="0.81931273"
                        z3="0.29153086">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002972 -0.000039037 0.000066313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001945 -0.000058012 0.000070417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000031389 0.000008958 0.000053135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023193 0.000001890 -0.000027505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021258 -0.000004264 0.000022741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037999 0.000047642 -0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037548 0.000051269 -0.000019177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019291 0.000011159 0.000014982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019176 -0.000072441 0.000049356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022736 0.000000313 -0.000016796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000047356 0.000041002 0.000009712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021722 0.000096750 -0.000146447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020940 -0.000007239 -0.000034210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000033476 0.000053927 -0.000014729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025587 0.000053395 -0.000008803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019379 -0.000154521 -0.000028994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005023 0.000014860 -0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002825 -0.000000253 -0.000005224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005831 0.000003066 -0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003658 0.000023379 -0.000006377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004777 -0.000003356 0.000006868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004005 0.000007491 -0.000006404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005153 -0.000007684 0.000009632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004956 -0.000015728 -0.000009000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019270 -0.000007036 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004143 -0.000011509 0.000012889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003644 -0.000007972 0.000010288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005791 -0.000013594 -0.000006894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014815 -0.000020982 -0.000008976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006113 -0.000000831 -0.000004047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007679 -0.000010109 0.000003990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002703 -0.000002530 0.000006255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000490 -0.000005605 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011869 -0.000017049 0.000038032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013416 -0.000015214 -0.000021383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000036205 0.000041854 -0.000002500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000037821 0.000018013 -0.000000773</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31275878"
                        y3="1.58750893"
                        z3="-1.84640321"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.49160136"
                        y3="-3.13267008"
                        z3="-1.07675409"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.33183012"
                        y3="-1.33707798"
                        z3="0.13336965"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.03282023"
                        y3="0.25119787"
                        z3="0.19808116"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.06709103"
                        y3="1.56935521"
                        z3="0.37615859"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.11392118"
                        y3="-0.77166832"
                        z3="0.58018673"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31819376"
                        y3="0.19304256"
                        z3="-1.01957402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.13088024"
                        y3="-0.38674527"
                        z3="-0.96957271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70326335"
                        y3="1.05168979"
                        z3="0.20064079"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1908808"
                        y3="1.46340915"
                        z3="0.15399442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14096278"
                        y3="0.75732487"
                        z3="-0.92706145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.98732359"
                        y3="-2.67010954"
                        z3="-0.00210231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.81006517"
                        y3="1.94093424"
                        z3="0.43724453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.23876187"
                        y3="-3.54376349"
                        z3="1.22450562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.32849437"
                        y3="0.37386537"
                        z3="0.36440246"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.44478402"
                        y3="1.80096335"
                        z3="1.81660543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.41071687"
                        y3="0.78976089"
                        z3="-1.94792599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.01780818"
                        y3="-0.65752626"
                        z3="-1.092698"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28766412"
                        y3="-0.93995543"
                        z3="-1.91589264"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.07714262"
                        y3="1.96677284"
                        z3="0.24576562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.53367468"
                        y3="0.47676163"
                        z3="1.13119235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.36217964"
                        y3="2.04507855"
                        z3="-0.78411681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.40299656"
                        y3="2.15442233"
                        z3="1.00581334"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.77850747"
                        y3="-0.99081742"
                        z3="0.98336122"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26224839"
                        y3="2.89254499"
                        z3="0.31425021"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.54713223"
                        y3="1.86025819"
                        z3="-0.38154785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.84079225"
                        y3="-4.41859425"
                        z3="0.92564755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27215583"
                        y3="-3.92315062"
                        z3="1.59983992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7537923"
                        y3="-3.01367142"
                        z3="2.04454645"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.17786004"
                        y3="2.61313445"
                        z3="1.97331391"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97218973"
                        y3="0.83651512"
                        z3="1.91344188"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.68252448"
                        y3="1.86585766"
                        z3="2.6120434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.97149474"
                        y3="1.61522528"
                        z3="0.83979178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.6033177"
                        y3="2.4416662"
                        z3="0.14077888"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.58368443"
                        y3="-1.64188977"
                        z3="0.61181147"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.05158741"
                        y3="-0.81166233"
                        z3="0.18163085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H20N4O3)]</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="-2.82983"
                        y3="0.81931"
                        z3="0.29153"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31276"
                        y3="1.58751"
                        z3="-1.8464"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4916"
                        y3="-3.13267"
                        z3="-1.07675"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.33183"
                        y3="-1.33708"
                        z3="0.13337"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.03282"
                        y3="0.2512"
                        z3="0.19808"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.06709"
                        y3="1.56936"
                        z3="0.37616"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.11392"
                        y3="-0.77167"
                        z3="0.58019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31819"
                        y3="0.19304"
                        z3="-1.01957"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.13088"
                        y3="-0.38675"
                        z3="-0.96957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70326"
                        y3="1.05169"
                        z3="0.20064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19088"
                        y3="1.46341"
                        z3="0.15399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14096"
                        y3="0.75733"
                        z3="-0.92706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.98732"
                        y3="-2.67011"
                        z3="-0.0021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.81007"
                        y3="1.94093"
                        z3="0.43725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.23876"
                        y3="-3.54376"
                        z3="1.22451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.32849"
                        y3="0.37387"
                        z3="0.3644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.44478"
                        y3="1.80096"
                        z3="1.81661"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.41072"
                        y3="0.78976"
                        z3="-1.94793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.01781"
                        y3="-0.65753"
                        z3="-1.0927"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28766"
                        y3="-0.93996"
                        z3="-1.91589"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.07714"
                        y3="1.96677"
                        z3="0.24577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.53368"
                        y3="0.47676"
                        z3="1.13119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.36218"
                        y3="2.04508"
                        z3="-0.78412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4030"
                        y3="2.15442"
                        z3="1.00581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.77851"
                        y3="-0.99082"
                        z3="0.98336"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26225"
                        y3="2.89255"
                        z3="0.31425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.54713"
                        y3="1.86026"
                        z3="-0.38155"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.84079"
                        y3="-4.41859"
                        z3="0.92565"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27216"
                        y3="-3.92315"
                        z3="1.59984"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.75379"
                        y3="-3.01367"
                        z3="2.04455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.17786"
                        y3="2.61313"
                        z3="1.97331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97219"
                        y3="0.83652"
                        z3="1.91344"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.68252"
                        y3="1.86586"
                        z3="2.61204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.97149"
                        y3="1.61523"
                        z3="0.83979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.60332"
                        y3="2.44167"
                        z3="0.14078"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.58368"
                        y3="-1.64189"
                        z3="0.61181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.05159"
                        y3="-0.81166"
                        z3="0.18163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</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/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/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-21631.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=000091795-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000091795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 14 14 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="37">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 2 2 2 2 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000202 0.000041 0.044782 0.015991</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.635255e-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">1236.4706594479</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-2.829833"
                                 y3="0.819313"
                                 z3="0.291531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.312759"
                                 y3="1.587509"
                                 z3="-1.846403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.491601"
                                 y3="-3.13267"
                                 z3="-1.076754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.33183"
                                 y3="-1.337078"
                                 z3="0.13337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.03282"
                                 y3="0.251198"
                                 z3="0.198081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.067091"
                                 y3="1.569355"
                                 z3="0.376159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.113921"
                                 y3="-0.771668"
                                 z3="0.580187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.318194"
                                 y3="0.193043"
                                 z3="-1.019574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.13088"
                                 y3="-0.386745"
                                 z3="-0.969573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.703263"
                                 y3="1.05169"
                                 z3="0.200641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.190881"
                                 y3="1.463409"
                                 z3="0.153994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.140963"
                                 y3="0.757325"
                                 z3="-0.927061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.987324"
                                 y3="-2.67011"
                                 z3="-0.002102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.810065"
                                 y3="1.940934"
                                 z3="0.437245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.238762"
                                 y3="-3.543763"
                                 z3="1.224506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.328494"
                                 y3="0.373865"
                                 z3="0.364402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.444784"
                                 y3="1.800963"
                                 z3="1.816605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.410717"
                                 y3="0.789761"
                                 z3="-1.947926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.017808"
                                 y3="-0.657526"
                                 z3="-1.092698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.287664"
                                 y3="-0.939955"
                                 z3="-1.915893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.077143"
                                 y3="1.966773"
                                 z3="0.245766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.533675"
                                 y3="0.476762"
                                 z3="1.131192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.36218"
                                 y3="2.045079"
                                 z3="-0.784117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.402997"
                                 y3="2.154422"
                                 z3="1.005813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.778507"
                                 y3="-0.990817"
                                 z3="0.983361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.262248"
                                 y3="2.892545"
                                 z3="0.31425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.547132"
                                 y3="1.860258"
                                 z3="-0.381548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.840792"
                                 y3="-4.418594"
                                 z3="0.925648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.272156"
                                 y3="-3.923151"
                                 z3="1.59984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.753792"
                                 y3="-3.013671"
                                 z3="2.044546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.17786"
                                 y3="2.613134"
                                 z3="1.973314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.97219"
                                 y3="0.836515"
                                 z3="1.913442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.682524"
                                 y3="1.865858"
                                 z3="2.612043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.971495"
                                 y3="1.615225"
                                 z3="0.839792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.603318"
                                 y3="2.441666"
                                 z3="0.140779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583684"
                                 y3="-1.64189"
                                 z3="0.611811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.051587"
                                 y3="-0.811662"
                                 z3="0.181631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.329861 0.000000 4.791420 5.117525 0.000000 2.630409 3.665369 2.322614 0.000000 5.890856 5.877147 5.049486 4.645103 0.000000 7.932915 7.707289 7.424221 7.032246 2.430537 0.000000 8.106650 8.161472 6.304099 6.485911 2.350158 2.350364 0.000000 3.467172 3.090323 3.423362 2.528464 2.975779 5.137541 5.146737 0.000000 2.435447 2.462387 2.821395 1.469693 4.371131 6.637181 6.445732 1.561560 0.000000 3.541896 3.684275 4.535229 3.138844 2.463256 4.397929 4.787755 1.540934 2.608175 0.000000 5.063728 4.929479 5.462087 4.500294 1.476571 2.886722 3.704237 2.549127 3.964791 1.544246 0.000000 1.401196 1.250563 4.227868 2.483090 5.318848 7.369791 7.565908 2.524763 1.526752 3.073757 4.520189 0.000000 3.956909 4.825510 1.270661 1.383478 4.973497 7.400817 6.416255 3.307155 2.484022 4.092797 5.216448 3.732793 0.000000 1.496703 2.753522 6.248668 4.120601 7.052481 8.885139 9.328246 4.713806 3.817756 4.606177 6.026576 2.459301 5.424262 0.000000 4.736917 6.075681 2.454189 2.463473 5.805316 8.162564 6.961052 4.628577 3.846087 5.092931 6.162809 4.893114 1.526780 6.108460 0.000000 7.172543 7.104001 6.132376 5.917767 1.312052 1.405297 1.405598 4.246244 5.671224 3.691689 2.408478 6.608237 6.136614 8.288375 6.861627 0.000000 2.428488 4.243668 6.952691 4.729806 7.806148 9.623112 9.975771 5.771939 4.850857 5.447489 6.849107 3.731551 5.937358 1.524826 6.260611 9.006437 0.000000 3.939188 2.839724 4.118080 3.448435 3.430863 5.262220 5.563231 1.107461 2.172064 2.184154 2.835640 2.748507 4.208498 4.982895 5.618232 4.568239 6.226565 0.000000 4.347584 4.086677 2.899122 2.736025 2.559719 4.849045 4.426027 1.103755 2.169180 2.166353 2.725565 3.465122 3.043098 5.692194 4.334963 3.761323 6.659439 1.787348 0.000000 3.216524 2.728319 2.479086 2.087854 4.955231 7.206459 6.873065 2.160058 1.107314 3.522805 4.707533 2.141651 2.597352 4.494362 4.079744 6.202185 5.604603 2.424344 2.464268 0.000000 3.125583 3.198850 5.298759 3.593504 3.417821 5.007447 5.742824 2.192102 2.911257 1.109702 2.174784 2.785369 4.763949 3.892007 5.749395 4.541521 4.789870 2.511755 3.092456 3.870986 0.000000 3.483613 4.266382 4.353644 2.786714 2.677182 4.723949 4.779209 2.180074 2.815955 1.106900 2.162110 3.386563 3.674316 4.636102 4.394868 3.872881 5.196956 3.097427 2.542967 3.822184 1.792354 0.000000 5.442106 4.815898 5.919357 5.091805 2.152320 2.981459 4.167429 2.768277 4.260238 2.169925 1.117021 4.685834 5.836414 6.292788 6.945251 2.824614 7.290961 2.595859 3.034243 4.848990 2.507625 3.077573 0.000000 5.447497 5.540296 6.377235 5.186585 2.161335 2.799315 4.011517 3.506509 4.779955 2.180233 1.117178 5.131808 5.982163 6.242675 6.766058 2.699876 6.904667 3.815240 3.772207 5.633162 2.454074 2.514881 1.793731 0.000000 2.204651 3.865327 3.238477 1.020736 5.030719 7.333852 6.907687 3.132001 2.144359 3.308121 4.739949 2.614782 2.101698 3.608412 2.620498 6.288158 3.949350 4.068858 3.498640 2.940950 3.568588 2.742595 5.430095 5.232400 0.000000 2.117968 2.696863 6.776031 4.652842 6.827744 8.434012 9.146441 4.678244 4.116391 4.373435 5.639568 2.712434 6.018180 1.104896 6.808019 7.997851 2.201593 4.798939 5.735973 4.853924 3.466017 4.573011 5.792996 5.754832 4.210665 0.000000 2.117951 2.685631 6.469928 4.563580 7.770503 9.648421 10.059220 5.182478 4.131050 5.344097 6.770902 2.702535 5.774119 1.104626 6.536678 9.030091 2.201333 5.308462 6.149271 4.562843 4.667846 5.478781 6.923497 7.093349 4.202010 1.789044 0.000000 5.368051 6.631764 2.735604 3.222187 6.788844 9.158402 7.860499 5.450899 4.511280 6.076336 7.172712 5.505703 2.155533 6.675340 1.103216 7.832161 6.801284 6.360321 5.137212 4.525620 6.701763 5.444709 7.897299 7.824366 3.428829 7.473092 6.961108 0.000000 5.544759 6.812344 2.799495 3.156140 5.505723 7.757098 6.323082 4.914560 4.454824 5.259110 6.096889 5.637776 2.155875 6.946648 1.104146 6.415344 7.086839 5.938392 4.424712 4.721344 6.053654 4.497580 6.945700 6.666799 3.353762 7.552953 7.459835 1.777813 0.000000 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6.221409 6.495051 5.840389 4.443484 4.679620 6.935739 6.300540 3.799800 2.551582 3.115953 6.762414 6.794688 5.277486 1.789532 1.791879 0.000000 8.854233 8.708919 8.245439 7.909089 3.302752 1.017353 2.549527 6.118795 7.597724 5.336699 3.845310 8.346840 8.215719 9.795256 8.874174 2.113391 10.463629 6.274951 5.782640 8.174236 5.934630 5.563353 3.981081 3.612821 8.177689 9.336474 10.592130 9.871483 8.380600 9.086153 11.251169 11.023763 9.818542 0.000000 7.609631 7.246420 7.649432 7.035975 2.695904 1.015586 3.283186 4.976446 6.489516 4.140778 2.603270 7.032966 7.576671 8.433483 8.433844 2.097936 9.224264 4.966828 4.897177 7.097107 4.552231 4.626420 2.456708 2.381639 7.295175 7.880388 9.183768 9.444879 8.149233 8.590569 9.952840 9.869610 8.665672 1.744572 0.000000 7.817949 8.002047 5.552675 5.942653 2.481962 3.255965 1.019528 4.921666 6.060727 4.741529 3.946896 7.303782 5.698268 9.128095 6.155761 2.046852 9.737453 5.466153 4.073057 6.430764 5.784924 4.600110 4.525200 4.395750 6.406202 9.066879 9.829731 7.005888 5.455230 6.640641 10.735300 9.957483 9.199751 3.547787 4.110680 0.000000 9.030602 8.934832 7.055772 7.402245 3.200452 2.583857 1.019639 5.943410 7.286539 5.663657 4.481268 8.414796 7.282435 10.241792 7.855008 2.099507 10.939504 6.238508 5.194863 7.634178 6.589218 5.745351 4.765014 4.773797 7.873071 10.024284 10.944824 8.709372 7.189048 8.321252 11.876019 11.280041 10.384071 2.515824 3.561361 1.740423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H20N4O3</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="-2.8502"
                                 y3="-0.723172"
                                 z3="-0.255267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.363957"
                                 y3="-1.48991"
                                 z3="1.890411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.417487"
                                 y3="3.176321"
                                 z3="1.098824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.297752"
                                 y3="1.39484"
                                 z3="-0.10367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.024637"
                                 y3="-0.306027"
                                 z3="-0.135009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.025013"
                                 y3="-1.67746"
                                 z3="-0.293675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.133394"
                                 y3="0.660131"
                                 z3="-0.51306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.306314"
                                 y3="-0.169508"
                                 z3="1.068046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.127011"
                                 y3="0.447156"
                                 z3="1.006618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.675201"
                                 y3="-1.04609"
                                 z3="-0.144391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.151421"
                                 y3="-1.495763"
                                 z3="-0.087236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.166115"
                                 y3="-0.67071"
                                 z3="0.966464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.919577"
                                 y3="2.71942"
                                 z3="0.024708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.858362"
                                 y3="-1.820069"
                                 z3="-0.398613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.142147"
                                 y3="3.590915"
                                 z3="-1.208994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.317528"
                                 y3="-0.463243"
                                 z3="-0.293744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.482282"
                                 y3="-1.673136"
                                 z3="-1.78217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.37869"
                                 y3="-0.76209"
                                 z3="2.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.027312"
                                 y3="0.663187"
                                 z3="1.139148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.27421"
                                 y3="1.010652"
                                 z3="1.948398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025863"
                                 y3="-1.944984"
                                 z3="-0.186681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.525234"
                                 y3="-0.473315"
                                 z3="-1.079627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.302885"
                                 y3="-2.07527"
                                 z3="0.855613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.349891"
                                 y3="-2.1978"
                                 z3="-0.93331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.74894"
                                 y3="1.054458"
                                 z3="-0.953653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.335964"
                                 y3="-2.784652"
                                 z3="-0.266419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.597218"
                                 y3="-1.714819"
                                 z3="0.415765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.722853"
                                 y3="4.483013"
                                 z3="-0.919121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.164172"
                                 y3="3.942652"
                                 z3="-1.581799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.666569"
                                 y3="3.068736"
                                 z3="-2.028158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.235315"
                                 y3="-2.467151"
                                 z3="-1.937285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.984076"
                                 y3="-0.69607"
                                 z3="-1.888186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.717951"
                                 y3="-1.763102"
                                 z3="-2.573168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.930256"
                                 y3="-1.749823"
                                 z3="-0.752266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.537656"
                                 y3="-2.535883"
                                 z3="-0.054908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.626005"
                                 y3="1.543521"
                                 z3="-0.553252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.069758"
                                 y3="0.678605"
                                 z3="-0.109891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5290450 0.2150285 0.1755922</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= 10153 NPrTT= 51138 LenC2= 8848 LenP2D= 27897.</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= 210 RedAO= T EigKep= 2.48D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 206 206 206 206 MxSgAt= 37 MxSgA2= 37.</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">-836.234060085086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.365346792977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131286707892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.438991706221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073644913243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.784227996595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.654763709626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.668310416491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.884082419896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.703011659453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034701242962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.711047085998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008035426546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.712795978862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001748892863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.712840688442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044709580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.712848309509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007621068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053271322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204961813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053476256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053483649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053622591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053645657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053646711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053646838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.713053646865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-836.713053647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.327628854191e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.428502753087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522556154573e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250284166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154216 IEndB=      154216 NGot=  4160749568 MDV=  3915162263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3915162263 LenY=  3915117722</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 4160748984 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=250140796.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 1.84D+02 7.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 8.90D+01 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 1.50D-01 4.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 1.15D-04 1.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 6.35D-09 9.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 4.96D-13 5.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 2.33D-16 1.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.18D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 510 with 114 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 150.13 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">174.975 12.597 153.304 5.233 -4.155 122.100</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.155 24.990 248.265 11.714 -6.116 221.732</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">PT1642.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T20:17:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.81203 -18.76210 -18.71588 -14.01545 -14.00872 -13.99668 -13.94893 -10.02994 -9.98921 -9.98854 -9.96330 -9.94738 -9.91210 -9.90342 -9.89362 -9.88224 -9.88193 -1.01071 -0.93339 -0.93027 -0.88361 -0.83644 -0.78949 -0.78086 -0.72145 -0.70433 -0.67314 -0.64393 -0.60226 -0.57416 -0.54510 -0.52857 -0.51683 -0.50325 -0.48644 -0.47981 -0.47141 -0.44333 -0.42184 -0.41552 -0.41200 -0.40752 -0.40232 -0.39818 -0.38424 -0.37494 -0.36194 -0.36060 -0.35467 -0.34348 -0.34221 -0.32790 -0.32472 -0.31761 -0.31177 -0.30919 -0.28942 -0.28180 -0.27819 -0.26242 -0.23280 -0.21752 -0.20371 -0.18785 -0.18580 -0.17339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.04773 -0.00774 0.01986 0.03860 0.04919 0.07344 0.07997 0.08542 0.09837 0.10842 0.11057 0.11336 0.12595 0.13326 0.13838 0.14354 0.14930 0.15219 0.15456 0.15805 0.16277 0.16418 0.17547 0.17785 0.18052 0.18093 0.18865 0.19020 0.19586 0.20616 0.22101 0.22687 0.23188 0.24019 0.25449 0.25881 0.26231 0.26388 0.26869 0.27162 0.28241 0.28539 0.29524 0.30006 0.30595 0.32194 0.33012 0.34231 0.35053 0.36656 0.37386 0.38196 0.39073 0.40079 0.40374 0.41345 0.42452 0.43086 0.44172 0.45231 0.45875 0.46457 0.47557 0.48266 0.49000 0.49898 0.51424 0.51836 0.52367 0.55062 0.55458 0.57776 0.59015 0.61017 0.64117 0.65767 0.67820 0.68018 0.70950 0.73166 0.74845 0.75167 0.77637 0.78040 0.78831 0.79266 0.82882 0.83794 0.85103 0.86355 0.86741 0.89520 0.90349 0.91998 0.92703 0.93532 0.95120 0.96238 0.97343 0.99141 1.00705 1.02626 1.05147 1.05535 1.06898 1.07233 1.07581 1.08198 1.09335 1.10603 1.11093 1.12317 1.17116 1.18667 1.23535 1.25469 1.28944 1.30740 1.32635 1.34879 1.41730 1.43129 1.48688 1.50348 1.68137 1.71681 1.74927 22.39271 22.40665 22.43156 22.48297 22.55865 22.60819 22.61806 22.63155 22.65609 22.69145 31.42674 31.49477 31.49836 31.57265 41.51265 41.54710 41.56894</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N N 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="37">-0.297309 -0.231314 -0.279190 -0.395318 -0.109089 -0.659774 -0.633950 -0.388939 -0.182571 -0.391285 -0.457098 0.209656 0.246858 -0.216526 -0.778543 0.211399 -0.676745 0.213222 0.287677 0.293748 0.192939 0.209801 0.192295 0.201163 0.332983 0.229402 0.233794 0.250192 0.251664 0.209804 0.216579 0.230388 0.228331 0.308994 0.335489 0.320665 0.290607</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.297309 -0.231314 -0.279190 -0.062334 -0.109089 -0.015291 -0.022678 0.111959 0.111177 0.011456 -0.063641 0.209656 0.246858 0.246671 -0.066884 0.211399 -0.001446</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">5.57865350e-01 -1.37837204e+00 -1.82535251e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74975079e+02 1.25971562e+01 1.53304096e+02 5.23287623e+00 -4.15544389e+00 1.22100338e+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">-0.0007 -0.0006 0.0003 5.0671 7.2960 11.5795 20.7219 23.1873 34.4185</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">20.6448 22.9572 34.3888 38.6022 52.8521 61.6935 71.2538 83.2164 86.4825 92.3322 143.2268 162.9259 175.8521 187.9894 221.1003 243.1953 255.7352 273.3731 307.0482 340.7919 350.2658 374.7652 393.0174 409.3294 433.7483 467.1055 498.0626 534.1268 554.9182 557.9107 575.7902 591.0586 608.5458 655.5004 681.1222 752.3006 771.5171 798.4351 802.8345 837.7955 858.8296 895.8689 943.9461 957.7741 978.6280 990.9772 1025.3272 1031.9638 1034.9979 1041.3042 1068.0722 1087.6983 1111.8766 1135.7386 1138.0502 1155.5478 1182.4162 1201.0518 1213.8720 1246.5777 1249.1106 1265.2019 1291.1270 1312.7619 1330.6038 1349.3482 1358.5625 1373.6882 1384.5637 1401.0867 1410.3653 1450.3965 1453.1820 1458.2838 1463.1860 1464.2143 1470.9023 1474.0021 1479.2122 1487.1680 1603.4951 1612.4114 1618.0399 1644.1098 1671.8924 2868.9825 2912.3795 2974.7494 2995.3416 2995.6203 2999.1520 3013.7257 3016.6732 3038.1880 3071.9815 3081.9151 3092.2914 3094.5490 3102.4563 3107.0961 3518.5254 3553.2137 3564.0754 3665.4092 3699.2412</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.8753 5.0297 3.7953 4.0463 3.1308 3.3943 2.0623 1.7459 5.1665 2.6242 2.4234 3.7390 3.0988 3.9576 3.4939 1.5463 2.6520 1.9873 3.5166 3.7627 1.5264 2.6551 1.3584 1.8108 1.1862 2.2748 3.1638 3.0156 3.1941 2.5348 1.3830 2.2650 2.2540 3.4311 4.6696 4.0364 1.6109 1.1107 3.9644 2.5606 2.8050 3.9460 3.3921 2.6159 2.2676 1.7318 2.3919 1.4817 2.2681 1.6521 2.1964 2.3805 2.2380 2.0027 2.2410 2.1428 2.0097 1.4050 1.5283 1.5720 1.1348 1.3253 1.2390 1.4453 1.3127 1.3945 1.3961 1.4780 1.2344 1.2666 4.3026 1.0523 1.0901 1.0881 1.1969 1.0426 1.0908 1.0929 1.6828 1.0842 1.2302 6.6810 1.2899 10.5410 3.4914 1.0547 1.1017 1.0617 1.0358 1.0358 1.0649 1.0584 1.0818 1.0974 1.1063 1.1009 1.0985 1.0993 1.0994 1.1031 1.0451 1.0453 1.0781 1.1015 1.1028</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0010 0.0016 0.0026 0.0036 0.0052 0.0076 0.0062 0.0071 0.0228 0.0132 0.0293 0.0585 0.0565 0.0824 0.1006 0.0539 0.1022 0.0875 0.1953 0.2575 0.1103 0.2197 0.1236 0.1788 0.1315 0.2924 0.4624 0.5069 0.5795 0.4649 0.2702 0.4662 0.4918 0.8686 1.2764 1.3460 0.5649 0.4172 1.5055 1.0589 1.2190 1.8659 1.7808 1.4139 1.2795 1.0020 1.4816 0.9297 1.4315 1.0555 1.4763 1.6593 1.6302 1.5220 1.7100 1.6858 1.6555 1.1941 1.3268 1.4393 1.0432 1.2499 1.2169 1.4675 1.3693 1.4959 1.5182 1.6432 1.3943 1.4649 5.0424 1.3043 1.3563 1.3633 1.5098 1.3170 1.3905 1.3990 2.1694 1.4129 1.8637 10.2339 1.9898 16.7878 5.7500 5.1151 5.5057 5.5352 5.4757 5.4765 5.6438 5.6635 5.8005 5.9683 6.1512 6.1608 6.1886 6.2022 6.2348 6.2743 7.6229 7.7758 8.0686 8.7193 8.8914</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.8890 0.6271 1.7104 4.3638 5.3446 5.2517 5.0330 0.5396 1.2042 1.3950 2.7163 5.4948 1.7279 4.8289 9.8796 0.2752 3.8417 7.4335 4.2345 38.8429 63.6821 11.2817 123.5009 105.6445 81.2433 13.3582 27.8592 6.8156 54.4303 95.0626 138.4247 72.5941 10.3543 5.3279 89.6377 4.7848 13.5883 3.8906 6.5428 4.2399 6.9999 30.4826 18.0154 15.1139 10.1318 13.8887 69.5346 16.6290 33.0711 15.6753 56.5819 13.6453 4.9367 14.4932 18.9802 133.7088 3.9635 7.6368 122.8584 41.1915 0.4501 2.7764 13.9185 14.4009 8.9236 47.6876 0.5328 12.2145 61.7954 22.4676 114.7592 21.6737 2.9325 23.8391 141.5954 10.3795 15.9535 16.6501 173.2960 36.6323 134.9495 166.3290 92.4434 166.9697 577.8125 76.7444 55.2386 56.6587 7.6495 24.6021 13.7815 18.3620 12.6882 37.1169 5.0636 15.1796 32.4219 15.5819 15.3790 45.5939 18.3234 18.3935 48.7926 19.2078 19.4277</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 7 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">-0.06 0.01 0.01 0.09 -0.09 -0.06 0.02 -0.04 -0.06 0.00 -0.04 -0.04 0.04 0.02 0.00 0.06 0.03 0.09 0.05 0.04 0.14 0.03 -0.02 -0.06 0.02 -0.04 -0.05 0.04 0.01 -0.08 0.04 0.01 -0.06 0.03 -0.05 -0.03 0.00 -0.04 -0.05 -0.09 0.03 0.05 -0.03 -0.04 -0.04 0.05 0.03 0.07 -0.27 0.16 0.14 0.03 -0.04 -0.07 0.02 -0.02 -0.04 0.02 -0.04 -0.05 0.05 0.01 -0.11 0.06 0.03 -0.06 0.03 -0.02 -0.08 0.07 0.05 -0.09 -0.03 -0.03 -0.03 -0.07 0.01 -0.11 0.02 -0.05 0.16 -0.02 -0.03 -0.03 -0.04 -0.04 -0.07 -0.05 -0.03 -0.03 -0.29 0.17 0.17 -0.28 0.17 0.30 -0.38 0.23 0.03 0.09 0.05 0.15 0.05 0.03 0.04 0.05 0.04 0.13 0.03 0.04 0.19 -0.03 0.00 -0.01 -0.09 -0.02 0.00 0.20 -0.11 -0.03 0.03 -0.06 0.01 -0.07 0.04 0.02 0.01 0.16 -0.03 -0.14 0.16 -0.09 -0.04 -0.07 0.08 -0.03 -0.05 0.03 -0.02 -0.09 0.10 0.00 -0.01 0.08 -0.05 -0.02 0.01 0.15 -0.09 -0.02 -0.06 0.03 -0.03 0.24 -0.10 -0.04 -0.06 0.12 -0.03 -0.05 0.07 -0.03 -0.07 -0.06 0.09 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                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8,14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,10,8,11,13,9,12,16,6,7,5,4,3,2,1/E:(11,12)/CRV:7.3,9.3,10.3,13.2,15.1,16.1/rA:37OO1O1NN2NNCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s2s9;s3s4;s1;s13;s5s6s7;s14;s8;s8;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;s15;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
