<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.78514"
                        y3="-0.97358"
                        z3="-1.22354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.81643"
                        y3="-2.18163"
                        z3="1.59456"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.25545"
                        y3="1.20247"
                        z3="1.1726"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.5185"
                        y3="2.54273"
                        z3="-0.70662"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.1029"
                        y3="-2.8825"
                        z3="-0.90844"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.14667"
                        y3="-0.99132"
                        z3="0.13878"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.45238"
                        y3="-0.9500"
                        z3="-0.2660"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.0448"
                        y3="1.27597"
                        z3="1.21309"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.09602"
                        y3="2.44909"
                        z3="1.37173"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.13193"
                        y3="1.52218"
                        z3="0.60084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16049"
                        y3="-0.98966"
                        z3="1.15119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.24265"
                        y3="-1.4748"
                        z3="0.00384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19019"
                        y3="-0.02653"
                        z3="0.4911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76234"
                        y3="0.08121"
                        z3="-0.99737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.10931"
                        y3="1.39601"
                        z3="-1.45569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6307"
                        y3="0.25126"
                        z3="0.60628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.31416"
                        y3="-1.64911"
                        z3="-0.39296"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0467"
                        y3="0.25326"
                        z3="0.3603"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.77787"
                        y3="1.40509"
                        z3="0.76929"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.74943"
                        y3="2.33233"
                        z3="1.55813"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.30747"
                        y3="-3.5585"
                        z3="-1.39528"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6309"
                        y3="-0.50558"
                        z3="2.00074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.22533"
                        y3="-2.59064"
                        z3="-0.12678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.22518"
                        y3="-0.43175"
                        z3="0.59026"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.59403"
                        y3="-0.21268"
                        z3="-1.67625"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.00997"
                        y3="1.3720"
                        z3="-1.30256"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.31619"
                        y3="1.58612"
                        z3="-2.52524"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.22725"
                        y3="-2.03152"
                        z3="2.47433"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.37659"
                        y3="1.70378"
                        z3="1.10326"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.49675"
                        y3="2.55439"
                        z3="-0.5849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2487"
                        y3="3.1901"
                        z3="2.04109"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01127"
                        y3="-3.70186"
                        z3="-0.56912"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.88789"
                        y3="-4.50621"
                        z3="-1.75325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.75715"
                        y3="-2.97399"
                        z3="-2.20477"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.65113"
                        y3="0.78963"
                        z3="0.1426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.61542"
                        y3="2.35984"
                        z3="0.88357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</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/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/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-21697.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=000259815.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 14 11 28 13 29 15 30 17 21 12 16 17 17 18 16 20 19 20 19 35 36 12 13 22 23 14 24 15 25 26 27 18 19 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4325 1.4556 1.431 0.9825 1.4068 1.0142 1.4295 0.9859 1.3534 1.4646 1.4772 1.4131 1.4417 1.3418 1.4159 1.3691 1.3659 1.3848 1.3644 1.3695 1.0081 1.0077 1.5473 1.5568 1.112 1.1236 1.5525 1.1159 1.5379 1.1131 1.1102 1.1058 1.4372 1.4243 1.1044 1.0947 1.0965 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 11 13 15 17 12 12 16 17 16 19 19 19 35 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 5 5 6 7 7 16 9 9 10 8 8 9 5 5 5 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">14 28 29 30 21 16 17 17 18 20 20 35 36 36 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 10 18 18 9 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">112.004 109.9902 111.0086 110.9913 114.7633 129.8044 125.352 104.2317 103.9802 113.8216 118.7411 120.2 120.7283 118.9804 103.9155 110.0914 110.1336 105.7779 114.866 111.6922 108.6581 107.5176 104.6979 112.8008 108.7325 113.9989 111.4535 114.6209 103.365 105.4962 110.5564 111.4698 106.4814 106.7472 102.4467 117.5214 111.1323 111.1757 114.0846 103.2096 108.3823 111.1534 110.8405 108.8064 129.4755 106.384 124.119 115.4605 130.0375 114.4767 110.9054 131.8516 117.2426 118.4159 118.8043 122.7782 127.2663 116.5823 116.1513 109.7766 101.1121 109.7004 112.2838 111.3318 112.1565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 21 21 17 17 17 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 35 35 36 36 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 17 17 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 6 7 32 33 34 1 11 23 1 11 23 8 18 8 18 5 7 5 7 5 6 16 19 6 18 9 31 10 18 8 31 9 18 9 18 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">107.2284 -15.1492 -136.7313 17.5443 -108.7727 134.3086 -164.1974 82.9159 -40.6767 -64.8319 54.8948 176.4085 45.8021 166.5288 -78.1977 177.6605 -0.3852 -61.3123 179.9185 61.3268 -82.1594 36.9562 164.4322 87.419 -153.4655 -25.9895 -9.0817 172.5786 179.6733 1.3336 8.3395 -173.3045 -179.9033 -1.5472 179.0899 1.0286 -0.104 -179.8783 -178.9172 -0.8413 0.5822 -179.3361 179.184 -0.3666 0.0084 179.9269 178.3047 -2.1636 1.813 -178.6553 -109.6299 130.5947 5.9494 6.3317 -113.4437 121.911 129.9936 10.2182 -114.4271 -119.5209 115.4869 -5.1515 128.7973 3.805 -116.8333 3.1593 -121.8329 117.5287 -135.4554 -15.9177 113.7311 -12.4609 107.0768 -123.2744 107.578 -132.8843 -3.2355 147.4999 31.3098 -89.8321 28.1025 -88.0876 150.7706 -101.526 142.2839 21.1421 -0.8268 178.9841 -179.2788 0.5321 179.8773 0.3473 0.1145 -179.4155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10978 LenP2D= 35545.</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= 240 RedAO= T EigKep= 1.39D-03 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 25 out of a maximum of 207</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="102">0.00170 0.00628 0.00708 0.00782 0.00838 0.01039 0.01204 0.01606 0.01671 0.01678 0.01826 0.01894 0.01930 0.01978 0.02087 0.02095 0.02149 0.02204 0.02271 0.03147 0.03661 0.04222 0.04393 0.04853 0.05002 0.05560 0.05869 0.05951 0.06243 0.06417 0.06751 0.06953 0.07909 0.08382 0.09131 0.10171 0.10647 0.11552 0.11844 0.13266 0.14588 0.15617 0.15948 0.15992 0.16000 0.16001 0.16007 0.16278 0.17013 0.18183 0.19578 0.19982 0.22729 0.23128 0.24324 0.24613 0.24734 0.24996 0.25001 0.25012 0.25258 0.25547 0.26266 0.27443 0.28688 0.31279 0.31466 0.31878 0.32124 0.32370 0.32540 0.32797 0.33222 0.33470 0.34060 0.34110 0.34255 0.34433 0.34742 0.36206 0.37096 0.37587 0.37935 0.39311 0.40714 0.40760 0.41213 0.43298 0.43984 0.46328 0.46385 0.46427 0.49382 0.49729 0.50870 0.51071 0.51574 0.51997 0.54203 0.54789 0.59382 1.30977</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.65041473D-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">0.00185576 0.00000276 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000140 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.77345 2.82942 2.77939 1.87126 2.75006 1.98023 2.76537 1.89644 2.57299 2.80214 2.77911 2.65101 2.66430 2.53543 2.66716 2.57405 2.59146 2.60861 2.56500 2.58423 1.92290 1.92380 2.94147 2.94324 2.09211 2.08580 2.93735 2.08492 2.92205 2.09233 2.09680 2.08114 2.68093 2.68663 2.06559 2.08391 2.07547 2.08388 1.90634 1.90517 1.92884 1.82948 2.01161 2.24203 2.19580 1.83587 1.80287 1.97830 2.07053 2.09591 2.07582 2.11139 1.81509 1.95574 1.94338 1.83929 1.97063 1.93463 1.89374 1.87157 1.92993 2.00716 1.85953 1.90223 1.96968 1.98389 1.84911 1.79385 1.93657 1.93310 1.83827 1.88979 1.88505 1.97861 1.90804 1.95790 1.93853 1.95284 1.85197 1.88162 1.93877 1.90053 2.25471 1.84718 2.18123 2.06057 2.22562 1.99694 1.94173 2.30007 2.04138 2.06814 2.07691 2.13813 2.21800 2.03010 2.03508 1.91813 1.82348 1.91826 1.94464 1.91362 1.94401 2.32008 0.14224 -1.92962 -0.44438 -2.56623 1.59299 3.08265 1.10471 -1.07331 -0.79411 1.23991 -2.91658 -1.08342 1.02025 3.09085 -3.12983 0.02360 -1.05606 3.13895 1.05146 -1.08832 1.00697 3.11653 1.88341 -2.30448 -0.19493 -0.13846 3.01407 -3.13751 0.01501 0.12865 -3.02325 3.13264 -0.01926 -3.13874 0.01432 -0.00388 3.13240 -3.13369 -0.00493 -0.00171 -3.14155 3.13958 -0.00251 0.00542 -3.13793 3.13480 -0.00627 0.00518 -3.13589 -1.84575 2.32997 0.24393 0.21430 -1.89317 2.30398 2.32840 0.22093 -1.86511 -2.64314 1.49606 -0.57090 1.67713 -0.46685 -2.53381 -0.46028 -2.60427 1.61196 -1.57896 0.48410 2.68258 0.55546 2.61852 -1.46619 2.62486 -1.59526 0.60322 2.71713 0.57186 -1.50911 0.68416 -1.46111 2.74110 -1.48754 2.65038 0.56941 -0.00740 3.13864 -3.13865 0.00739 -3.13929 0.00178 -0.00326 3.13781</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">-0.00002 -0.00002 -0.00001 0.00000 -0.00010 0.00007 0.00009 0.00003 -0.00001 -0.00002 0.00011 0.00005 0.00003 -0.00001 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00004 -0.00001 -0.00001 0.00037 -0.00030 -0.00006 -0.00001 0.00008 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00006 0.00001 0.00007 -0.00001 0.00002 -0.00001 -0.00010 0.00003 0.00028 -0.00017 -0.00004 0.00008 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00010 -0.00005 0.00000 0.00007 0.00001 -0.00009 0.00001 0.00001 -0.00001 0.00007 0.00002 -0.00009 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00028 0.00001 0.00010 -0.00001 -0.00010 -0.00008 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00002 -0.00005 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00004 0.00008 -0.00003 -0.00008 0.00005 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00001 -0.00002 -0.00011 -0.00006 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00011 -0.00010 -0.00006 -0.00004 -0.00003 0.00001 -0.00005 -0.00003 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00017 -0.00015 0.00011 0.00000 -0.00006 -0.00019 0.00013 -0.00002 0.00001 -0.00004 -0.00015 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00008 -0.00001 -0.00002 0.00003 -0.00021 -0.00003 0.00009 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00042 -0.00006 0.00004 0.00010 -0.00006 -0.00029 0.00020 0.00002 0.00002 -0.00008 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00005 -0.00008 0.00000 0.00007 -0.00030 -0.00006 0.00040 0.00001 0.00011 -0.00013 0.00011 -0.00009 0.00004 -0.00025 0.00018 0.00001 -0.00022 -0.00012 0.00022 0.00006 -0.00023 0.00027 0.00020 0.00004 -0.00030 -0.00012 0.00016 0.00001 -0.00009 0.00001 0.00008 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00202 0.00223 0.00220 -0.00250 -0.00239 -0.00277 0.00042 0.00055 0.00045 -0.00088 -0.00119 -0.00120 -0.00056 -0.00055 -0.00069 0.00029 0.00004 -0.00005 -0.00003 -0.00004 0.00238 0.00209 0.00201 0.00174 0.00145 0.00137 -0.00069 -0.00067 -0.00019 -0.00016 0.00061 0.00083 0.00006 0.00028 -0.00003 -0.00027 0.00016 0.00015 -0.00004 -0.00007 0.00007 -0.00013 0.00000 -0.00001 -0.00003 0.00017 0.00004 0.00004 -0.00006 -0.00005 -0.00104 -0.00062 -0.00067 -0.00113 -0.00071 -0.00076 -0.00110 -0.00068 -0.00073 -0.00063 -0.00042 -0.00038 -0.00055 -0.00035 -0.00030 -0.00054 -0.00034 -0.00029 0.00180 0.00155 0.00177 0.00173 0.00148 0.00170 0.00180 0.00155 0.00177 -0.00113 -0.00123 -0.00126 -0.00081 -0.00092 -0.00095 -0.00077 -0.00087 -0.00090 0.00001 0.00002 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="197">-0.00025 0.00025 -0.00019 -0.00002 0.00000 0.00036 -0.00004 0.00003 -0.00002 0.00003 -0.00004 -0.00006 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00025 0.00004 0.00005 -0.00001 0.00010 -0.00031 0.00004 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00011 0.00022 -0.00055 0.00005 0.00028 -0.00013 0.00004 -0.00001 0.00009 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 -0.00010 0.00000 0.00001 0.00012 0.00004 -0.00022 -0.00004 0.00013 0.00048 -0.00020 -0.00015 0.00011 -0.00004 0.00001 0.00003 -0.00016 0.00004 -0.00032 -0.00038 0.00017 0.00019 0.00028 0.00003 -0.00039 0.00031 -0.00021 0.00036 -0.00014 0.00007 0.00008 -0.00002 -0.00007 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00005 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00102 0.00059 0.00072 -0.00065 -0.00050 -0.00041 -0.00043 -0.00035 -0.00032 0.00198 0.00208 0.00211 -0.00082 -0.00043 -0.00030 -0.00054 -0.00143 0.00020 0.00015 0.00017 -0.00265 -0.00254 -0.00258 -0.00088 -0.00077 -0.00081 0.00092 0.00086 -0.00055 -0.00061 -0.00071 0.00006 0.00075 0.00152 -0.00084 -0.00171 0.00125 0.00103 0.00002 0.00009 0.00021 -0.00042 0.00029 0.00009 -0.00030 0.00033 -0.00041 -0.00020 0.00005 0.00025 -0.00010 -0.00010 -0.00005 -0.00024 -0.00024 -0.00019 -0.00011 -0.00012 -0.00006 -0.00030 -0.00034 -0.00032 -0.00017 -0.00021 -0.00019 -0.00035 -0.00038 -0.00037 0.00033 -0.00023 0.00017 0.00047 -0.00009 0.00031 0.00031 -0.00025 0.00015 -0.00081 -0.00119 -0.00141 -0.00029 -0.00066 -0.00089 -0.00083 -0.00121 -0.00143 -0.00039 -0.00021 -0.00045 -0.00026 0.00039 0.00018 0.00016 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">-0.00008 0.00010 -0.00009 -0.00002 -0.00006 0.00017 0.00009 0.00001 -0.00001 -0.00001 -0.00019 -0.00007 -0.00004 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00026 0.00002 0.00007 -0.00021 0.00007 -0.00022 0.00006 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00042 0.00005 0.00026 -0.00045 -0.00001 -0.00001 0.00008 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00009 -0.00014 0.00005 -0.00008 0.00013 0.00011 -0.00052 -0.00010 0.00053 0.00050 -0.00009 -0.00029 0.00022 -0.00012 0.00005 -0.00022 0.00002 0.00005 -0.00054 -0.00050 0.00039 0.00025 0.00004 0.00030 -0.00019 0.00035 -0.00050 0.00024 0.00002 0.00008 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00304 0.00281 0.00292 -0.00314 -0.00288 -0.00318 0.00000 0.00020 0.00013 0.00111 0.00089 0.00092 -0.00139 -0.00098 -0.00099 -0.00025 -0.00139 0.00015 0.00012 0.00014 -0.00028 -0.00046 -0.00057 0.00086 0.00068 0.00056 0.00022 0.00019 -0.00074 -0.00077 -0.00010 0.00089 0.00081 0.00180 -0.00087 -0.00198 0.00141 0.00118 -0.00002 0.00001 0.00028 -0.00055 0.00029 0.00008 -0.00033 0.00050 -0.00038 -0.00016 -0.00001 0.00020 -0.00114 -0.00072 -0.00072 -0.00136 -0.00095 -0.00095 -0.00121 -0.00079 -0.00079 -0.00093 -0.00076 -0.00070 -0.00072 -0.00055 -0.00049 -0.00089 -0.00072 -0.00066 0.00213 0.00132 0.00194 0.00219 0.00138 0.00201 0.00211 0.00130 0.00192 -0.00194 -0.00242 -0.00267 -0.00110 -0.00158 -0.00184 -0.00160 -0.00208 -0.00234 -0.00038 -0.00019 -0.00041 -0.00022 0.00041 0.00019 0.00017 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.77336 2.82952 2.77930 1.87124 2.75000 1.98040 2.76546 1.89646 2.57298 2.80213 2.77892 2.65094 2.66426 2.53547 2.66717 2.57401 2.59145 2.60862 2.56501 2.58423 1.92289 1.92380 2.94149 2.94298 2.09213 2.08588 2.93713 2.08500 2.92183 2.09239 2.09679 2.08108 2.68094 2.68665 2.06560 2.08391 2.07547 2.08387 1.90592 1.90522 1.92910 1.82903 2.01161 2.24202 2.19588 1.83593 1.80287 1.97831 2.07053 2.09589 2.07584 2.11139 1.81501 1.95560 1.94343 1.83922 1.97076 1.93474 1.89322 1.87147 1.93046 2.00766 1.85944 1.90194 1.96991 1.98376 1.84916 1.79363 1.93659 1.93315 1.83774 1.88930 1.88544 1.97887 1.90809 1.95820 1.93834 1.95319 1.85147 1.88186 1.93879 1.90061 2.25471 1.84718 2.18125 2.06061 2.22562 1.99691 1.94173 2.30009 2.04136 2.06814 2.07691 2.13813 2.21798 2.03013 2.03507 1.91817 1.82348 1.91822 1.94465 1.91361 1.94401 2.32312 0.14505 -1.92670 -0.44752 -2.56911 1.58981 3.08265 1.10491 -1.07318 -0.79301 1.24081 -2.91566 -1.08481 1.01927 3.08985 -3.13008 0.02221 -1.05591 3.13907 1.05160 -1.08859 1.00652 3.11595 1.88427 -2.30380 -0.19437 -0.13824 3.01425 -3.13825 0.01424 0.12855 -3.02236 3.13346 -0.01746 -3.13962 0.01235 -0.00247 3.13358 -3.13372 -0.00492 -0.00143 3.14108 3.13987 -0.00244 0.00509 -3.13743 3.13443 -0.00643 0.00517 -3.13568 -1.84688 2.32925 0.24321 0.21294 -1.89412 2.30303 2.32719 0.22013 -1.86590 -2.64407 1.49530 -0.57160 1.67641 -0.46740 -2.53431 -0.46117 -2.60499 1.61130 -1.57683 0.48542 2.68452 0.55765 2.61991 -1.46418 2.62697 -1.59396 0.60514 2.71519 0.56945 -1.51178 0.68305 -1.46269 2.73926 -1.48914 2.64830 0.56707 -0.00778 3.13845 -3.13906 0.00717 -3.13888 0.00197 -0.00309 3.13776</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">0.000367 0.000060 0.009475 0.001856</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.137518e-06</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 14 11 28 13 29 15 30 17 21 12 16 17 17 18 16 20 19 20 19 35 36 12 13 22 23 14 24 15 25 26 27 18 19 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4676 1.4973 1.4708 0.9902 1.4553 1.0479 1.4634 1.0036 1.3616 1.4828 1.4706 1.4029 1.4099 1.3417 1.4114 1.3621 1.3713 1.3804 1.3573 1.3675 1.0176 1.018 1.5566 1.5575 1.1071 1.1038 1.5544 1.1033 1.5463 1.1072 1.1096 1.1013 1.4187 1.4217 1.0931 1.1028 1.0983 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 11 13 15 17 12 12 16 17 16 19 19 19 35 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 5 5 6 7 7 16 9 9 10 8 8 9 5 5 5 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">14 28 29 30 21 16 17 17 18 20 20 35 36 36 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 10 18 18 9 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">109.2252 109.1579 110.5144 104.8214 115.2569 128.4591 125.81 105.1876 103.2967 113.3481 118.6325 120.0869 118.9356 120.9739 103.9971 112.0558 111.3473 105.3837 112.9089 110.8463 108.5032 107.2331 110.5769 115.0018 106.5433 108.9896 112.8546 113.6683 105.9461 102.78 110.9576 110.7585 105.3253 108.2771 108.0056 113.3663 109.3227 112.1793 111.0694 111.8894 106.1099 107.8088 111.0833 108.8923 129.1855 105.8359 124.9755 118.0618 127.5187 114.4163 111.253 131.7841 116.9622 118.4959 118.9982 122.5059 127.0821 116.3161 116.6017 109.9008 104.4779 109.908 111.4199 109.6423 111.3835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 21 21 17 17 17 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 35 35 36 36 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 17 17 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 6 7 32 33 34 1 11 23 1 11 23 8 18 8 18 5 7 5 7 5 6 16 19 6 18 9 31 10 18 8 31 9 18 9 18 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 9 10 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">132.9307 8.1497 -110.559 -25.4608 -147.0341 91.2718 176.6228 63.2955 -61.4963 -45.4993 71.0418 -167.1077 -62.0753 58.4559 177.0926 -179.326 1.3524 -60.5076 179.8487 60.2442 -62.356 57.6954 178.5637 107.9113 -132.0372 -11.1689 -7.9331 172.6933 -179.7663 0.8601 7.3712 -173.2197 179.4873 -1.1036 -179.8367 0.8207 -0.222 179.4731 -179.5473 -0.2827 -0.098 180.0024 179.8848 -0.1441 0.3103 -179.7903 179.611 -0.359 0.2968 -179.6732 -105.7535 133.4972 13.9761 12.2787 -108.4706 132.0082 133.4076 12.6583 -106.8629 -151.4408 85.7181 -32.7102 96.0926 -26.7485 -145.1768 -26.3723 -149.2134 92.3583 -90.468 27.7368 153.7002 31.8255 150.0303 -84.0063 150.3934 -91.4018 34.5617 155.6802 32.7654 -86.4656 39.1993 -83.7155 157.0534 -85.2295 151.8557 32.6247 -0.424 179.831 -179.8315 0.4236 -179.868 0.1019 -0.1867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0003|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</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="1.785136"
                                 y3="-0.973581"
                                 z3="-1.223535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.816432"
                                 y3="-2.181628"
                                 z3="1.594564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.255452"
                                 y3="1.20247"
                                 z3="1.172603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.5185"
                                 y3="2.54273"
                                 z3="-0.706623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.102897"
                                 y3="-2.8825"
                                 z3="-0.908444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.146669"
                                 y3="-0.991316"
                                 z3="0.138775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.452381"
                                 y3="-0.950001"
                                 z3="-0.265999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.044801"
                                 y3="1.275965"
                                 z3="1.21309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.096021"
                                 y3="2.449085"
                                 z3="1.371727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.131926"
                                 y3="1.52218"
                                 z3="0.600835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.160486"
                                 y3="-0.989658"
                                 z3="1.151188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.242653"
                                 y3="-1.4748"
                                 z3="0.003837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.190187"
                                 y3="-0.026529"
                                 z3="0.491098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.762339"
                                 y3="0.081211"
                                 z3="-0.997366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.109307"
                                 y3="1.396012"
                                 z3="-1.455694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.630699"
                                 y3="0.251262"
                                 z3="0.606277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.314158"
                                 y3="-1.649108"
                                 z3="-0.392957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.046701"
                                 y3="0.253256"
                                 z3="0.360297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.777873"
                                 y3="1.405091"
                                 z3="0.769286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.74943"
                                 y3="2.33233"
                                 z3="1.558132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.307469"
                                 y3="-3.558498"
                                 z3="-1.39528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.6309"
                                 y3="-0.50558"
                                 z3="2.000744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.225327"
                                 y3="-2.590639"
                                 z3="-0.126777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.225176"
                                 y3="-0.431747"
                                 z3="0.590264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.594031"
                                 y3="-0.212676"
                                 z3="-1.676254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.009973"
                                 y3="1.372003"
                                 z3="-1.302563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.316187"
                                 y3="1.586115"
                                 z3="-2.525235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.227246"
                                 y3="-2.031525"
                                 z3="2.474333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.376593"
                                 y3="1.703784"
                                 z3="1.103259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.496747"
                                 y3="2.554392"
                                 z3="-0.584895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.248696"
                                 y3="3.190096"
                                 z3="2.041089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.011269"
                                 y3="-3.701859"
                                 z3="-0.569119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.887886"
                                 y3="-4.506212"
                                 z3="-1.753254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.757151"
                                 y3="-2.973991"
                                 z3="-2.204772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.651125"
                                 y3="0.789628"
                                 z3="0.142601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.615423"
                                 y3="2.359839"
                                 z3="0.883569">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.234908 0.000000 3.555067 3.438446 0.000000 3.628976 5.263438 2.422991 0.000000 3.476203 4.702915 6.325578 6.525976 0.000000 2.363911 3.509435 4.178029 4.506363 2.363814 0.000000 4.344420 5.721800 6.267541 6.091221 2.443030 2.341337 0.000000 3.745179 4.447742 3.211747 3.377748 4.807385 2.516223 3.657670 0.000000 5.789077 6.754654 5.498360 5.061829 5.883135 4.142041 3.789845 2.446323 0.000000 6.675985 7.936332 7.416366 6.854133 5.554651 4.734283 3.111905 4.228537 2.366080 0.000000 2.404258 1.430958 2.450476 4.007169 4.298209 2.519513 4.825819 3.100484 5.476444 6.797549 0.000000 1.432463 2.346657 3.547555 4.274703 2.883658 1.477221 3.741858 3.234788 5.330548 6.182588 1.547318 0.000000 2.410610 2.449853 1.406822 2.913210 5.342832 3.491354 5.767545 3.480117 5.903234 7.484910 1.556798 2.475440 0.000000 1.455563 3.441143 2.491816 2.490595 4.871503 3.302038 5.365781 3.701157 5.901109 7.222294 2.474929 2.394373 1.552478 0.000000 2.402906 4.754325 2.873857 1.429513 5.378048 3.651177 5.265752 3.376241 5.175718 6.572535 3.534102 3.335098 2.642333 1.537926 0.000000 3.268748 4.333402 4.040754 4.109986 3.512523 1.413097 2.349984 1.369138 2.750183 3.724762 3.102825 2.617570 3.832702 3.756767 3.615219 0.000000 3.278997 4.614715 5.609261 5.688511 1.353371 1.441686 1.341797 3.603083 4.529967 4.357121 3.859068 2.593282 4.868618 4.469580 4.703433 2.253218 0.000000 4.323960 5.576929 5.447355 5.217381 3.511899 2.282138 1.415857 2.479429 2.418075 2.452792 4.457664 3.732706 5.245987 4.999971 4.677191 1.437210 2.173246 0.000000 5.518194 6.696408 6.050184 5.614632 4.899363 3.614353 2.593110 2.860266 1.384840 1.369505 5.501642 5.004429 6.143669 5.963863 5.369837 2.443000 3.580699 1.424292 0.000000 5.009066 5.752609 4.179031 3.981551 5.779566 3.663948 4.123250 1.365930 1.364436 3.607498 4.434954 4.569296 4.714166 4.891894 4.258194 2.291499 4.469621 2.727686 2.365720 0.000000 4.843625 6.090098 7.759312 7.809559 1.464574 3.689553 2.846143 5.975684 6.617559 5.755554 5.748570 4.347723 6.801283 6.253701 6.637675 4.618664 2.374255 4.204702 5.435425 6.771409 0.000000 3.261716 2.092751 2.498484 4.172513 4.646156 2.619660 4.691356 2.511974 4.797463 6.267513 1.111997 2.253389 2.222588 3.257782 3.973901 2.762640 3.963689 4.097761 4.960285 3.730363 6.030260 0.000000 2.032521 2.379479 4.494160 5.325410 2.473219 2.123847 4.029468 4.259051 6.218978 6.793001 2.251856 1.123591 3.288937 3.202985 4.294278 3.472550 2.721455 4.362470 5.726639 5.565448 3.876403 3.006378 0.000000 3.088243 2.460744 1.987498 3.666357 6.053154 4.430574 6.752151 4.558479 6.990523 8.582488 2.211073 3.213612 1.115902 2.218916 3.464614 4.903701 5.756120 6.313363 7.242149 5.772659 7.509621 2.953840 3.764845 0.000000 2.013959 3.896111 3.198947 3.112750 5.456979 4.230065 6.252325 4.812629 6.982253 8.239252 3.263921 3.153513 2.212500 1.113090 2.200211 4.824265 5.272619 6.015188 7.014200 5.983641 6.789784 4.178515 3.696802 2.362930 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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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">18  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">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  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">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>
                     </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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2943 -2.6722 -0.7762</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6065</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.1236 -124.7799 -119.6631</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7019 2.6295 -1.7453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7319 -9.9243 -4.8076 3.7019 2.6295 -1.7453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.5666 -36.4736 -51.9037 -57.6579 17.7942 -37.9732 2.5152 -11.0788 -34.5697 -26.4565</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3255.2082 -2356.1174 -871.5670 -173.0944 -54.9996 135.9860 -132.1077 92.3792 -284.1218 -975.8195 -777.9710 -524.4006 -127.1799 70.5499 -6.3184</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="1.608584"
                                 y3="-0.400483"
                                 z3="-1.334561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.880606"
                                 y3="-2.327512"
                                 z3="0.96006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.492225"
                                 y3="1.390525"
                                 z3="1.18086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.04149"
                                 y3="2.378452"
                                 z3="-0.840423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.203476"
                                 y3="-2.935502"
                                 z3="-0.757626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.275647"
                                 y3="-0.89809"
                                 z3="0.039769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.580976"
                                 y3="-1.072736"
                                 z3="-0.042289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.120891"
                                 y3="1.434628"
                                 z3="0.91873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.309058"
                                 y3="2.45504"
                                 z3="1.290623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.333586"
                                 y3="1.321253"
                                 z3="0.851594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.102759"
                                 y3="-1.079272"
                                 z3="0.951373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.122377"
                                 y3="-1.254913"
                                 z3="-0.244821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.981005"
                                 y3="0.154613"
                                 z3="0.58805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.950067"
                                 y3="0.153053"
                                 z3="-0.966018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.078338"
                                 y3="1.564931"
                                 z3="-1.583378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.788696"
                                 y3="0.326419"
                                 z3="0.492938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.406747"
                                 y3="-1.678602"
                                 z3="-0.275188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.200568"
                                 y3="0.197633"
                                 z3="0.440937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.966093"
                                 y3="1.320151"
                                 z3="0.859473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.951764"
                                 y3="2.456131"
                                 z3="1.301825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.434706"
                                 y3="-3.695224"
                                 z3="-1.082695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.582196"
                                 y3="-0.922095"
                                 z3="1.915724">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="1.119569"
                                 y3="-2.31439"
                                 z3="-0.554315">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.012385"
                                 y3="0.027782"
                                 z3="0.958763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.723418"
                                 y3="-0.541632"
                                 z3="-1.347154">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.068442"
                                 y3="2.024496"
                                 z3="-1.592174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.455345"
                                 y3="1.512676"
                                 z3="-2.616807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.57256"
                                 y3="-2.274305"
                                 z3="1.666401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.454914"
                                 y3="1.472202"
                                 z3="1.056791">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.655533"
                                 y3="2.453985"
                                 z3="0.082863">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.465917"
                                 y3="3.370298"
                                 z3="1.652598">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.05141"
                                 y3="-3.816151"
                                 z3="-0.176534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.070523"
                                 y3="-4.663274"
                                 z3="-1.452146">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.012281"
                                 y3="-3.161356"
                                 z3="-1.855636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.842535"
                                 y3="0.499769"
                                 z3="0.532919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.827239"
                                 y3="2.157102"
                                 z3="1.158277">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.255267 0.000000 3.211833 3.744782 0.000000 3.726350 5.170637 2.731630 0.000000 3.829733 4.472116 6.010861 7.466902 0.000000 2.384684 3.584984 3.768417 5.490731 2.376500 0.000000 4.435573 5.692806 5.770712 7.510311 2.424688 2.313391 0.000000 3.381720 4.812939 2.626601 4.616366 4.804185 2.497618 3.641765 0.000000 5.513031 7.065032 4.919102 6.699006 5.871590 4.116173 3.780977 2.442871 0.000000 6.561481 8.085160 6.834100 8.609441 5.523327 4.695894 3.098685 4.214755 2.361553 0.000000 2.435253 1.470790 2.510826 4.350295 4.159021 2.553558 4.787983 3.356394 5.663089 6.870154 0.000000 1.467644 2.386122 3.302634 4.698649 2.914951 1.470641 3.713359 3.183268 5.281674 6.132397 1.556560 0.000000 2.426542 2.511855 1.455269 2.847916 5.373038 3.466205 5.730563 3.371876 5.811225 7.411731 1.557496 2.476881 0.000000 1.497265 3.141306 2.519929 2.481810 5.180204 3.538606 5.740059 3.824329 6.168466 7.597368 2.431655 2.417218 1.554377 0.000000 2.466767 4.653954 2.831070 1.463373 6.266554 4.466575 6.431181 4.063568 6.170592 7.805452 3.790584 3.683618 2.591056 1.546282 0.000000 3.100820 4.552508 3.517102 5.414738 3.517965 1.402856 2.335887 1.362128 2.734745 3.699267 3.247559 2.587875 3.774813 4.017083 4.560587 0.000000 3.442103 4.508693 5.171228 6.816337 1.361566 1.409888 1.341690 3.573663 4.511421 4.339949 3.765671 2.564547 4.833035 4.776403 5.687517 2.234303 0.000000 4.244970 5.697734 4.898244 6.735068 3.499611 2.250970 1.411401 2.466476 2.414461 2.445593 4.517704 3.690815 5.183840 5.339527 5.816718 1.418687 2.159454 0.000000 5.357427 6.891984 5.468224 7.288063 4.881844 3.582040 2.586000 2.848121 1.380419 1.367516 5.608826 4.956410 6.066311 6.300435 6.524001 2.421344 3.565324 1.421706 0.000000 4.654691 6.138981 3.607105 5.433952 5.777058 3.647015 4.112648 1.371342 1.357341 3.595466 4.685296 4.523938 4.612280 5.066711 5.035906 2.283979 4.448594 2.720561 2.354495 0.000000 5.221776 5.856281 7.433921 8.881968 1.482827 3.707482 2.825117 5.972841 6.593494 5.701952 5.618649 4.394313 6.851465 6.619564 7.636332 4.622291 2.403234 4.186957 5.404477 6.761968 0.000000 3.291979 2.138775 2.591600 4.953593 4.354375 2.640334 4.603098 3.073865 5.190149 6.415720 1.107097 2.233866 2.208775 3.366222 4.546147 3.033849 3.782351 4.211662 5.179794 4.267345 5.728548 0.000000 2.123902 2.322661 4.315253 5.535544 2.413225 2.074962 3.936739 4.214705 6.156845 6.703087 2.181576 1.103760 3.296349 3.099757 4.465969 3.422292 2.620002 4.280665 5.648125 5.522095 3.849514 2.872908 0.000000 3.349777 2.613108 2.053602 2.960332 6.239571 4.482076 6.759117 4.366324 6.779554 8.446288 2.207328 3.383204 1.103294 2.202043 3.114121 4.832862 5.813894 6.236809 7.097832 5.536907 7.719670 2.779183 4.017905 0.000000 2.119577 3.036928 3.411732 2.980745 5.509305 4.247721 6.459886 4.880424 7.233856 8.556877 2.863358 2.913644 2.186538 1.107214 2.215748 4.949608 5.362872 6.231965 7.285945 6.153128 6.923696 3.921218 3.248275 2.392695 0.000000 2.481603 5.110135 2.875974 2.140872 6.000291 4.086502 5.797592 3.383158 5.259125 6.888579 4.013002 3.669458 3.013737 2.161396 1.109580 3.923569 5.246362 5.069065 5.643865 4.205137 7.297472 4.606971 4.561079 3.777971 3.063330 0.000000 2.952094 5.279332 3.919795 2.061232 6.704286 5.175856 7.053345 5.029471 7.027404 8.528417 4.612982 4.327656 3.512897 2.197496 1.101291 5.393478 6.269559 6.562659 7.304550 5.972302 8.010520 5.475458 4.935196 3.911510 2.429828 1.798703 0.000000 4.046503 0.990227 3.851474 5.305866 5.396629 4.398704 6.498415 5.287417 7.556543 8.723479 2.024768 3.270371 2.722576 3.634445 5.054212 5.211654 5.377557 6.398535 7.505013 6.555871 6.757498 2.419129 3.309131 2.448225 3.479429 5.600034 5.718465 0.000000 3.041237 4.059529 1.047893 3.333329 5.457746 3.106036 4.896232 1.582287 3.897195 5.794102 2.634546 3.040054 2.069954 2.840315 3.100741 2.581576 4.459914 3.919994 4.428019 2.611562 6.812403 2.546885 4.128728 2.938812 3.870476 2.774610 4.183143 4.346535 0.000000 3.787754 4.922672 1.920893 1.003555 7.304996 5.166473 7.165715 3.999892 6.085642 8.105557 3.955923 4.503352 2.448941 2.625286 1.974824 4.944277 6.544704 6.285958 6.762739 4.765822 8.732830 4.365321 5.438245 2.604036 3.320132 2.347141 2.866070 4.987104 2.599069 0.000000 5.238841 6.644084 3.590633 5.245534 6.790897 4.566898 5.204485 2.098672 2.089471 4.449613 5.185411 5.245517 4.832718 5.373710 5.127634 3.273255 5.485700 3.813521 3.329118 1.093065 7.828126 4.763259 6.300786 5.631075 6.469330 4.331594 6.087272 6.940535 2.765384 4.504448 0.000000 5.892653 6.220668 7.725535 9.440503 2.127927 4.033203 2.786693 6.112138 6.483168 5.393880 5.943748 4.897459 7.262341 7.238480 8.277021 4.767489 2.698846 4.149176 5.240437 6.777579 1.102758 5.850078 4.449166 8.121695 7.615190 7.894940 8.757237 7.046324 7.056537 9.185041 7.853378 0.000000 5.632144 5.982325 8.024954 9.344347 2.054100 4.429899 3.891045 6.826898 7.632174 6.800238 6.003187 4.823813 7.272715 6.974213 8.081989 5.506675 3.276294 5.218150 6.476651 7.715044 1.098292 6.219432 4.062025 8.051104 7.111168 7.866188 8.368633 6.875820 7.507832 9.262794 8.760849 1.818501 0.000000 5.407988 6.584038 7.761412 9.026395 2.128006 4.025432 2.799391 6.097566 6.475907 5.400808 6.194998 4.829560 7.272327 6.879413 7.714114 4.756543 2.697057 4.149208 5.240025 6.765460 1.102744 6.351903 4.413952 8.212026 7.245077 7.264724 8.015993 7.520089 7.064554 8.930262 7.839272 1.802685 1.818095 0.000000 6.776051 8.235464 7.417006 9.183758 5.168107 4.801424 2.813944 4.828741 3.288724 1.017556 7.134814 6.266096 7.831344 7.943026 8.267618 4.057740 4.147647 2.660777 2.073813 4.422292 5.099589 6.723913 6.681934 8.877709 8.831463 7.389344 8.933172 8.932753 6.393585 8.731476 5.352420 4.726374 6.187208 4.739078 0.000000 7.360386 8.919749 7.359531 9.093851 6.537350 5.594841 4.113259 4.767501 2.539196 1.018033 7.651261 7.000604 8.081076 8.307546 8.388413 4.483737 5.335467 3.354623 2.062434 3.889644 6.707897 7.150946 7.634902 9.094655 9.309891 7.425158 9.125116 9.510635 6.320192 8.555821 4.553825 6.372993 7.805852 6.376813 1.771457 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4244815 0.2479686 0.1792859</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= 233 234 234 234 234 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10870 LenP2D= 34998.</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= 240 RedAO= T EigKep= 1.35D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36.</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">-1076.36835455791</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.32904302475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039311533169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.61705064075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288007616006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.61227707550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004773565254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.67255126602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060274190522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68050232893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007951062913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114472446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000642395530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68119834997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053625507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68120790796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009557988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114587446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062033494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114588111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114624096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114635422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114637125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114637206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114637220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114637221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.68114637218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1076.68114637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072477852593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.196580424379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.209430155104e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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">-9.02638153e-01 -1.05134241e+00 -3.05364301e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437765 -0.012852419 -0.019609892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008083347 -0.025497010 0.010006143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253392 0.027901447 0.028837034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565543 0.033605871 -0.000298905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001150611 0.003891931 0.001556969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025592735 -0.001416683 0.000674728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936301 -0.003615530 -0.002034191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008270771 -0.005572967 -0.003751396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724493 -0.001652996 -0.000688953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003866024 -0.003186827 -0.001721272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334937 -0.006909306 -0.004523934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013238016 -0.006373872 0.001760776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974366 -0.002770108 -0.000233190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008224231 -0.008017351 -0.015039659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009169618 0.004683273 -0.007598120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009348218 0.005095659 0.003910163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020901407 0.017521896 0.014449869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011054390 -0.004984695 -0.000494357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006082509 0.002967605 0.002936171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225586 0.003028546 0.000628698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006748771 -0.008271931 -0.003367667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443059 0.002766269 -0.008588212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003125970 0.013350826 0.010542161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010330968 -0.004435116 -0.003532937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000390330 0.007453121 0.004681065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222305 -0.005416355 -0.003050234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978869 -0.005887787 -0.004214194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004105086 0.000321227 0.004095194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009992393 -0.008244092 -0.000311033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846623 0.001041324 0.001853186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003156807 -0.005652782 -0.003267601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061211 -0.001132623 0.002131123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006669702 -0.004019529 -0.002802703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082199 0.001130876 -0.003236978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002851804 -0.007739742 -0.003882633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658093 0.008889850 0.004184781</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033605871</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008878390</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72508716412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514324875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056084632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72513850566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004743087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514480560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006299937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514492880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514499948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514500418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514500452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514500452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72514500455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1076.72514500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072092009290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.144493978468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.183209750181e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.835388 -18.782181 -18.774623 -18.737800 -18.727796 -14.084528 -14.039352 -14.032613 -14.020793 -14.014610 -10.045170 -10.011224 -10.007780 -9.999219 -9.982180 -9.974501 -9.971308 -9.958248 -9.957451 -9.948031 -9.927978 -1.031750 -0.976372 -0.957254 -0.941256 -0.922342 -0.911188 -0.892652 -0.880290 -0.844971 -0.812812 -0.724942 -0.707135 -0.696765 -0.680175 -0.629421 -0.617562 -0.600312 -0.575909 -0.557811 -0.534269 -0.531183 -0.509554 -0.500809 -0.489113 -0.478965 -0.467164 -0.458734 -0.451769 -0.446829 -0.426349 -0.421133 -0.415551 -0.413550 -0.408326 -0.401124 -0.382593 -0.379524 -0.362146 -0.350642 -0.344196 -0.337500 -0.332601 -0.325514 -0.307082 -0.303416 -0.292629 -0.273654 -0.270902 -0.262257 -0.252055 -0.247274 -0.242883 -0.227073 -0.220881 -0.208814 -0.204433 -0.193976 -0.072766 -0.057965 -0.017841 0.008336 0.018430 0.045564 0.048604 0.055442 0.074271 0.081034 0.083594 0.093568 0.101894 0.110134 0.114986 0.118354 0.125990 0.129316 0.133303 0.137195 0.149235 0.157187 0.157888 0.163919 0.166180 0.179970 0.184731 0.190414 0.193987 0.202662 0.212391 0.213964 0.215433 0.219401 0.229429 0.237432 0.244373 0.252248 0.254211 0.260409 0.267150 0.270554 0.286438 0.291798 0.296682 0.307163 0.313170 0.318558 0.322286 0.330073 0.336932 0.344926 0.350085 0.359308 0.364778 0.370485 0.375975 0.385257 0.388123 0.397752 0.401390 0.416499 0.418423 0.419547 0.435721 0.441800 0.450625 0.467124 0.475046 0.480457 0.488905 0.508336 0.514042 0.546743 0.559511 0.567198 0.589934 0.591879 0.611478 0.625648 0.631007 0.638553 0.646701 0.657307 0.668100 0.692326 0.697038 0.715118 0.742699 0.768168 0.772074 0.778993 0.789056 0.806664 0.821996 0.824806 0.846214 0.857020 0.861518 0.879538 0.886041 0.903960 0.914416 0.928794 0.939353 0.955881 0.962414 0.997642 1.004862 1.007085 1.022481 1.035956 1.043672 1.046222 1.054787 1.064026 1.071628 1.080238 1.092810 1.116496 1.135551 1.140545 1.160317 1.181218 1.186393 1.203267 1.241351 1.279122 1.312964 1.341464 1.401686 1.415073 1.461770 1.475852 1.485122 1.539607 1.705945 1.728970 1.737334 1.807299 1.834514 22.327353 22.413579 22.421408 22.477491 22.502748 22.531270 22.549795 22.580033 22.618689 22.638999 22.698443 31.435952 31.483376 31.516192 31.534910 31.558503 41.498985 41.508549 41.525749 41.553546 41.596281</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.116151 29.118100 29.117041 29.117215 29.118726 22.043905 22.045843 22.045258 22.046711 22.046145 15.955973 15.956378 15.959111 15.953132 15.956160 15.958314 15.958365 15.951234 15.958676 15.958090 15.959062 2.376687 2.124563 2.174316 2.504324 1.974848 2.403206 2.567858 2.004551 2.105649 2.137029 1.888991 1.865478 1.815883 1.709222 1.735602 1.746239 1.804481 1.702189 1.588480 1.516207 1.635681 1.696078 1.602042 1.694650 1.587973 1.691843 1.477309 1.232943 1.596890 1.384574 1.421322 1.551380 1.478324 1.505733 1.615207 1.439729 1.436714 1.470082 1.515246 1.413660 1.887411 2.068196 1.776799 1.730242 2.085877 2.119325 1.852136 2.048223 1.965077 2.128281 1.956605 2.164102 2.208158 2.215799 1.901242 2.166469 2.239292 1.881554 1.912732 2.207980 2.067252 1.844521 1.967543 1.659605 1.586065 1.499763 2.136550 2.039390 1.450695 1.740245 1.702780 1.985563 1.925328 1.790330 1.944628 1.902515 1.555521 1.900308 1.172535 1.440081 1.782330 1.930522 1.941649 1.673551 1.912443 1.768551 1.989075 1.784097 1.490242 1.921632 2.010434 1.270763 1.711909 1.376374 1.620860 1.821423 1.689255 1.855737 1.839081 1.638650 1.726391 1.680494 1.698350 1.822347 1.746778 2.149903 2.331313 1.804870 1.875077 2.102645 2.284604 1.997557 2.209963 2.345072 2.327509 2.255839 1.960213 2.400952 2.141408 2.051384 2.093683 2.331138 1.825906 2.019158 1.829581 2.349553 2.245760 2.004372 1.890721 2.470165 3.270826 2.630598 2.371100 2.182372 2.319003 2.288856 2.180611 2.443619 2.357010 2.418588 2.289352 2.355650 2.398228 2.235591 2.385411 2.446301 2.692662 2.638279 2.611138 2.665754 2.626128 2.815439 2.789519 2.693742 2.840928 2.924309 2.836208 2.800396 2.608051 2.672961 2.829775 2.955411 3.039078 2.934514 2.844905 2.873127 2.758941 2.890922 2.586196 2.748566 2.820917 2.723282 2.681475 2.900425 2.778704 2.929189 2.989594 2.928657 2.747422 2.888320 2.728019 2.980397 2.788428 3.147604 3.348730 3.234683 3.195989 3.307031 3.579779 3.689275 4.102751 3.711257 4.347177 4.935101 5.154687 4.929015 5.256116 5.142144 57.404623 57.408710 57.409959 57.396838 57.392736 57.412344 57.400351 57.399443 57.388401 57.373104 57.395965 80.071248 80.071864 80.071663 80.069671 80.068982 105.845163 105.845510 105.850297 105.844041 105.843987</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.072092009290D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9224.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T16:28:21.000+01:00</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.230330 -0.453481 -0.454738 -0.434337 -0.231961 -0.240413 -0.104681 -0.100988 -0.059138 -0.610055 -0.167937 -0.112973 -0.220154 -0.077888 -0.368312 0.177787 0.203548 -0.108007 0.154751 -0.356055 -0.497618 0.287114 0.287675 0.272301 0.237820 0.244629 0.210664 0.352305 0.407913 0.355607 0.241942 0.241857 0.237436 0.245136 0.337850 0.332728</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="73">-14.08453 -14.03935 -14.03261 -14.02079 -14.01461 -10.04517 -10.01122 -10.00778 -9.99922 -9.98218 -9.97450 -9.97131 -9.95825 -9.95745 -9.94803 -9.92798 -1.03175 -0.97637 -0.95725 -0.94126 -0.92234 -0.91119 -0.89265 -0.88029 -0.84497 -0.81281 -0.72494 -0.70714 -0.69676 -0.68017 -0.62942 -0.61756 -0.60031 -0.57591 -0.55781 -0.53427 -0.53118 -0.50955 -0.50081 -0.48911 -0.47896 -0.46716 -0.45873 -0.45177 -0.44683 -0.42635 -0.42113 -0.41555 -0.41355 -0.40833 -0.40112 -0.38259 -0.37952 -0.36215 -0.35064 -0.34420 -0.33750 -0.33260 -0.32551 -0.30708 -0.30342 -0.29263 -0.27365 -0.27090 -0.26226 -0.25206 -0.24727 -0.24288 -0.22707 -0.22088 -0.20881 -0.20443 -0.19398</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.07277 -0.05796 -0.01784 0.00834 0.01843 0.04556 0.04860 0.05544 0.07427 0.08103 0.08359 0.09357 0.10189 0.11013 0.11499 0.11835 0.12599 0.12932 0.13330 0.13720 0.14924 0.15719 0.15789 0.16392 0.16618 0.17997 0.18473 0.19041 0.19399 0.20266 0.21239 0.21396 0.21543 0.21940 0.22943 0.23743 0.24437 0.25225 0.25421 0.26041 0.26715 0.27055 0.28644 0.29180 0.29668 0.30716 0.31317 0.31856 0.32229 0.33007 0.33693 0.34493 0.35008 0.35931 0.36478 0.37049 0.37598 0.38526 0.38812 0.39775 0.40139 0.41650 0.41842 0.41955 0.43572 0.44180 0.45062 0.46712 0.47505 0.48046 0.48890 0.50834 0.51404 0.54674 0.55951 0.56720 0.58993 0.59188 0.61148 0.62565 0.63101 0.63855 0.64670 0.65731 0.66810 0.69233 0.69704 0.71512 0.74270 0.76817 0.77207 0.77899 0.78906 0.80666 0.82200 0.82481 0.84621 0.85702 0.86152 0.87954 0.88604 0.90396 0.91442 0.92879 0.93935 0.95588 0.96241 0.99764 1.00486 1.00708 1.02248 1.03596 1.04367 1.04622 1.05479 1.06403 1.07163 1.08024 1.09281 1.11650 1.13555 1.14054 1.16032 1.18122 1.18639 1.20327 1.24135 1.27912 1.31296 1.34146 1.40169 1.41507 1.46177 1.47585 1.48512 1.53961 1.70594 1.72897 1.73733 1.80730 1.83451 22.32735 22.41358 22.42141 22.47749 22.50275 22.53127 22.54980 22.58003 22.61869 22.63900 22.69844 31.43595 31.48338 31.51619 31.53491 31.55850 41.49898 41.50855 41.52575 41.55355 41.59628</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-18.83539 -18.78218 -18.77462 -18.73780 -18.72780 -14.08453 -14.03935 -14.03261 -14.02079 -14.01461 -10.04517 -10.01122 -10.00778 -9.99922 -9.98218 -9.97450 -9.97131 -9.95825 -9.95745 -9.94803 -9.92798 -1.03175 -0.97637 -0.95725 -0.94126 -0.92234 -0.91119 -0.89265 -0.88029 -0.84497 -0.81281 -0.72494 -0.70714 -0.69676 -0.68017 -0.62942 -0.61756 -0.60031 -0.57591 -0.55781 -0.53427 -0.53118 -0.50955 -0.50081 -0.48911 -0.47896 -0.46716 -0.45873 -0.45177 -0.44683 -0.42635 -0.42113 -0.41555 -0.41355 -0.40833 -0.40112 -0.38259 -0.37952 -0.36215 -0.35064 -0.34420 -0.33750 -0.33260 -0.32551 -0.30708 -0.30342 -0.29263 -0.27365 -0.27090 -0.26226 -0.25206 -0.24727 -0.24288 -0.22707 -0.22088 -0.20881 -0.20443 -0.19398 -0.07277 -0.05796 -0.01784 0.00834 0.01843 0.04556 0.04860 0.05544 0.07427 0.08103 0.08359 0.09357 0.10189 0.11013 0.11499 0.11835 0.12599 0.12932 0.13330 0.13720 0.14924 0.15719 0.15789 0.16392 0.16618 0.17997 0.18473 0.19041 0.19399 0.20266 0.21239 0.21396 0.21543 0.21940 0.22943 0.23743 0.24437 0.25225 0.25421 0.26041 0.26715 0.27055 0.28644 0.29180 0.29668 0.30716 0.31317 0.31856 0.32229 0.33007 0.33693 0.34493 0.35008 0.35931 0.36478 0.37049 0.37598 0.38526 0.38812 0.39775 0.40139 0.41650 0.41842 0.41955 0.43572 0.44180 0.45062 0.46712 0.47505 0.48046 0.48890 0.50834 0.51404 0.54674 0.55951 0.56720 0.58993 0.59188 0.61148 0.62565 0.63101 0.63855 0.64670 0.65731 0.66810 0.69233 0.69704 0.71512 0.74270 0.76817 0.77207 0.77899 0.78906 0.80666 0.82200 0.82481 0.84621 0.85702 0.86152 0.87954 0.88604 0.90396 0.91442 0.92879 0.93935 0.95588 0.96241 0.99764 1.00486 1.00708 1.02248 1.03596 1.04367 1.04622 1.05479 1.06403 1.07163 1.08024 1.09281 1.11650 1.13555 1.14054 1.16032 1.18122 1.18639 1.20327 1.24135 1.27912 1.31296 1.34146 1.40169 1.41507 1.46177 1.47585 1.48512 1.53961 1.70594 1.72897 1.73733 1.80730 1.83451 22.32735 22.41358 22.42141 22.47749 22.50275 22.53127 22.54980 22.58003 22.61869 22.63900 22.69844 31.43595 31.48338 31.51619 31.53491 31.55850 41.49898 41.50855 41.52575 41.55355 41.59628</array>
                        <matrix cols="240"
                                dataType="xsd:double"
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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">14  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">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">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">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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>
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                           <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>
                        </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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13243 0.85928 0.94821 0.92256 1.06219 1.19536 1.14169 0.27788 0.36621 0.36218 1.13236 0.85943 0.94615 0.92145 1.12964 1.09919 1.20538 0.34817 0.39624 0.41299 1.13228 0.85951 0.93306 0.92029 1.12498 1.06763 1.26071 0.30293 0.36781 0.51737 1.13235 0.85949 0.94588 0.90578 1.15711 1.23077 1.04995 0.42712 0.47211 0.27014 1.13230 0.85940 0.94680 0.88213 1.14602 1.03298 1.26293 0.32462 0.22378 0.42817 1.15918 0.83096 0.82648 0.71288 0.97500 0.99107 1.12911 0.10294 0.12688 0.37178 1.15974 0.83033 0.87655 0.78106 1.07572 0.91910 0.93409 0.21385 0.02934 0.28719 1.15958 0.83051 0.86078 0.77680 1.11930 0.92426 0.93850 0.33420 -0.00983 0.30187 1.15971 0.83040 0.88450 0.72678 0.97969 1.04753 0.91450 -0.00682 0.21651 0.29882 1.15905 0.83135 0.82098 0.73939 0.95921 1.02957 1.16748 0.18071 0.24004 0.48196 1.17446 0.81399 0.74323 0.59697 0.84263 0.76778 0.93369 0.04763 0.02590 0.23541 1.17447 0.81398 0.75118 0.58026 0.77287 0.93985 0.81659 -0.00101 0.14663 0.06945 1.17446 0.81404 0.74185 0.55371 0.91345 0.76548 0.86910 0.23557 0.08413 0.07758 1.17452 0.81394 0.75168 0.54457 0.74149 0.90616 0.88288 0.03886 0.08981 0.07230 1.17440 0.81420 0.74410 0.61329 0.87790 0.81738 0.89297 0.16708 0.10489 0.16555 1.17425 0.81408 0.76659 0.22322 0.91437 0.84196 0.84219 0.03451 -0.04322 0.16238 1.17434 0.81422 0.78337 0.20148 0.86282 0.81627 0.85134 0.14974 -0.01033 0.15123 1.17418 0.81401 0.75295 0.37514 0.90445 0.86701 0.87655 0.11047 0.02059 0.21165 1.17440 0.81407 0.77710 0.24696 0.86378 0.89425 0.79412 -0.02311 0.12456 0.17149 1.17444 0.81420 0.77987 0.46574 0.86679 0.91261 0.78061 0.15554 0.16948 0.19525 1.17438 0.81428 0.75407 0.68284 0.76849 0.88695 0.96875 0.09484 0.16260 0.18875 0.51277 0.22723 0.50769 0.21529 0.51549 0.22168 0.51637 0.25004 0.51112 0.28472 0.51803 0.25999 0.48630 0.16479 0.43581 0.15091 0.46607 0.15599 0.51428 0.22925 0.50984 0.24616 0.51223 0.24690 0.50965 0.24452 0.48690 0.16883 0.48580 0.17618</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.267991 -0.450992 -0.486567 -0.450699 -0.239154 -0.226276 -0.106975 -0.235959 -0.051603 -0.609730 -0.181692 -0.064272 -0.229369 -0.016218 -0.371773 0.269668 0.205529 -0.107008 0.162381 -0.314531 -0.495938 0.260005 0.277020 0.262827 0.233590 0.204157 0.221986 0.348901 0.413279 0.377938 0.256470 0.243999 0.240871 0.245828 0.344272 0.338027</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28048891e+00 -1.75270160e+00 5.51773807e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.7964 -4.4549 1.4025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4439</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4349 -123.0206 -122.6703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4175 7.9855 1.7195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6070 -3.9787 -3.6283 -8.4175 7.9855 1.7195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-203.1181 -51.0605 -48.8457 -81.2261 -66.2519 23.6402 -5.0615 -15.5548 -21.2525 -13.9268</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4095.2414 -2352.4888 -790.1812 -621.4794 284.7976 -39.8978 -100.1409 222.6518 -244.2988 -1224.7818 -852.9593 -523.5284 -15.2115 176.2085 -69.0961</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">-1076.725145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.677E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.993E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6556234,-2.958046,-2.6975775,-6.2582159,5.9369901,1.2783936</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N5O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2804889 -1.7527016 0.5517738</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="1.60858376"
                        y3="-0.40048281"
                        z3="-1.33456062">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000039264 0.000093948 0.000117938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003499 0.000006901 -0.000018657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000218911 -0.000082342 -0.000008413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000157651 0.000023473 -0.000039777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004432 0.000003207 -0.000021343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002015 0.000121180 -0.000205808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017490 0.000064715 -0.000146292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000143084 -0.000050839 0.000049972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004580 -0.000000056 0.000005332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000169 0.000003134 0.000012336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009162 0.000059040 -0.000057536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000062917 -0.000018405 0.000030783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000103824 -0.000043273 0.000004412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000088998 0.000046136 0.000010729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000225033 -0.000131193 -0.000001705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010582 -0.000053508 0.000052708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015818 -0.000105106 0.000140357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014037 -0.000008536 0.000027067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008752 -0.000008447 0.000022190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007384 0.000018972 -0.000035033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001048 0.000008186 0.000011805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002876 -0.000013065 0.000014435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003774 -0.000040879 0.000027862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000035639 -0.000019360 -0.000002061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009837 -0.000025228 0.000020207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000025233 0.000008704 -0.000042775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000056393 0.000057771 0.000049812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004311 -0.000000062 -0.000005946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000065799 0.000043391 -0.000035692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000038752 0.000034455 0.000023332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000030 -0.000003149 0.000026889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000864 0.000000141 -0.000010129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006496 0.000007289 -0.000008355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006781 0.000005739 -0.000004346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004417 0.000006631 -0.000004364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001397 -0.000009563 0.000000067</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.88060567"
                        y3="-2.32751166"
                        z3="0.96006026"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.49222541"
                        y3="1.39052504"
                        z3="1.18085967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.04148953"
                        y3="2.37845239"
                        z3="-0.84042264"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.20347616"
                        y3="-2.93550164"
                        z3="-0.75762627"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.27564666"
                        y3="-0.89809013"
                        z3="0.03976857"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.58097641"
                        y3="-1.0727355"
                        z3="-0.04228881"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.12089076"
                        y3="1.43462824"
                        z3="0.91872977"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.30905793"
                        y3="2.45503953"
                        z3="1.29062318"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.33358603"
                        y3="1.32125308"
                        z3="0.85159389"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10275854"
                        y3="-1.07927239"
                        z3="0.95137304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12237685"
                        y3="-1.25491299"
                        z3="-0.24482138"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98100535"
                        y3="0.15461318"
                        z3="0.58805039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.95006693"
                        y3="0.15305258"
                        z3="-0.96601786"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07833819"
                        y3="1.5649313"
                        z3="-1.58337781"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.78869627"
                        y3="0.32641878"
                        z3="0.49293762"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.40674667"
                        y3="-1.67860177"
                        z3="-0.27518806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20056833"
                        y3="0.19763261"
                        z3="0.44093678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.96609273"
                        y3="1.32015086"
                        z3="0.85947306"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.95176372"
                        y3="2.4561305"
                        z3="1.3018247"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.43470624"
                        y3="-3.6952237"
                        z3="-1.08269528"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.58219603"
                        y3="-0.92209496"
                        z3="1.9157242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.11956911"
                        y3="-2.31438988"
                        z3="-0.55431466"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.01238486"
                        y3="0.02778223"
                        z3="0.95876338"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.72341791"
                        y3="-0.54163219"
                        z3="-1.34715355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.06844189"
                        y3="2.02449573"
                        z3="-1.59217425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.45534526"
                        y3="1.51267605"
                        z3="-2.61680744"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.57255977"
                        y3="-2.2743054"
                        z3="1.66640115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.45491394"
                        y3="1.4722016"
                        z3="1.05679059"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65553312"
                        y3="2.45398522"
                        z3="0.0828628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.4659172"
                        y3="3.3702978"
                        z3="1.65259779"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.05141046"
                        y3="-3.81615085"
                        z3="-0.17653376"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.07052327"
                        y3="-4.66327442"
                        z3="-1.45214646"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.01228092"
                        y3="-3.16135614"
                        z3="-1.85563629"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.84253477"
                        y3="0.49976853"
                        z3="0.53291874"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.82723858"
                        y3="2.15710216"
                        z3="1.15827654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N5O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.60858"
                        y3="-0.40048"
                        z3="-1.33456"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.88061"
                        y3="-2.32751"
                        z3="0.96006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.49223"
                        y3="1.39053"
                        z3="1.18086"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.04149"
                        y3="2.37845"
                        z3="-0.84042"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.20348"
                        y3="-2.9355"
                        z3="-0.75763"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.27565"
                        y3="-0.89809"
                        z3="0.03977"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.58098"
                        y3="-1.07274"
                        z3="-0.04229"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.12089"
                        y3="1.43463"
                        z3="0.91873"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.30906"
                        y3="2.45504"
                        z3="1.29062"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.33359"
                        y3="1.32125"
                        z3="0.85159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10276"
                        y3="-1.07927"
                        z3="0.95137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12238"
                        y3="-1.25491"
                        z3="-0.24482"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98101"
                        y3="0.15461"
                        z3="0.58805"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.95007"
                        y3="0.15305"
                        z3="-0.96602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07834"
                        y3="1.56493"
                        z3="-1.58338"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7887"
                        y3="0.32642"
                        z3="0.49294"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.40675"
                        y3="-1.6786"
                        z3="-0.27519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20057"
                        y3="0.19763"
                        z3="0.44094"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.96609"
                        y3="1.32015"
                        z3="0.85947"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.95176"
                        y3="2.45613"
                        z3="1.30183"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.43471"
                        y3="-3.69522"
                        z3="-1.08269"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5822"
                        y3="-0.9221"
                        z3="1.91572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.11957"
                        y3="-2.31439"
                        z3="-0.55432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.01239"
                        y3="0.02778"
                        z3="0.95876"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.72342"
                        y3="-0.54163"
                        z3="-1.34715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.06844"
                        y3="2.0245"
                        z3="-1.59217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.45535"
                        y3="1.51268"
                        z3="-2.61681"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.57256"
                        y3="-2.27431"
                        z3="1.6664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.45491"
                        y3="1.4722"
                        z3="1.05679"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65553"
                        y3="2.45399"
                        z3="0.08286"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.46592"
                        y3="3.3703"
                        z3="1.6526"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.05141"
                        y3="-3.81615"
                        z3="-0.17653"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.07052"
                        y3="-4.66327"
                        z3="-1.45215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.01228"
                        y3="-3.16136"
                        z3="-1.85564"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.84254"
                        y3="0.49977"
                        z3="0.53292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.82724"
                        y3="2.1571"
                        z3="1.15828"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</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/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/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-22891.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=000259815-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000262 0.000076 0.086616 0.028789</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">-2.077247e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1812.4670235023</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="1.608584"
                                 y3="-0.400483"
                                 z3="-1.334561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.880606"
                                 y3="-2.327512"
                                 z3="0.96006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.492225"
                                 y3="1.390525"
                                 z3="1.18086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.04149"
                                 y3="2.378452"
                                 z3="-0.840423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.203476"
                                 y3="-2.935502"
                                 z3="-0.757626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.275647"
                                 y3="-0.89809"
                                 z3="0.039769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.580976"
                                 y3="-1.072736"
                                 z3="-0.042289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.120891"
                                 y3="1.434628"
                                 z3="0.91873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.309058"
                                 y3="2.45504"
                                 z3="1.290623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.333586"
                                 y3="1.321253"
                                 z3="0.851594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.102759"
                                 y3="-1.079272"
                                 z3="0.951373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.122377"
                                 y3="-1.254913"
                                 z3="-0.244821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.981005"
                                 y3="0.154613"
                                 z3="0.58805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.950067"
                                 y3="0.153053"
                                 z3="-0.966018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.078338"
                                 y3="1.564931"
                                 z3="-1.583378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.788696"
                                 y3="0.326419"
                                 z3="0.492938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.406747"
                                 y3="-1.678602"
                                 z3="-0.275188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.200568"
                                 y3="0.197633"
                                 z3="0.440937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.966093"
                                 y3="1.320151"
                                 z3="0.859473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.951764"
                                 y3="2.456131"
                                 z3="1.301825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.434706"
                                 y3="-3.695224"
                                 z3="-1.082695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.582196"
                                 y3="-0.922095"
                                 z3="1.915724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.119569"
                                 y3="-2.31439"
                                 z3="-0.554315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.012385"
                                 y3="0.027782"
                                 z3="0.958763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.723418"
                                 y3="-0.541632"
                                 z3="-1.347154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.068442"
                                 y3="2.024496"
                                 z3="-1.592174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.455345"
                                 y3="1.512676"
                                 z3="-2.616807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.57256"
                                 y3="-2.274305"
                                 z3="1.666401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.454914"
                                 y3="1.472202"
                                 z3="1.056791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.655533"
                                 y3="2.453985"
                                 z3="0.082863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.465917"
                                 y3="3.370298"
                                 z3="1.652598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.05141"
                                 y3="-3.816151"
                                 z3="-0.176534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.070523"
                                 y3="-4.663274"
                                 z3="-1.452146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.012281"
                                 y3="-3.161356"
                                 z3="-1.855636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.842535"
                                 y3="0.499769"
                                 z3="0.532919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.827239"
                                 y3="2.157102"
                                 z3="1.158277">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.255267 0.000000 3.211833 3.744782 0.000000 3.726350 5.170637 2.731631 0.000000 3.829733 4.472116 6.010860 7.466902 0.000000 2.384685 3.584985 3.768416 5.490732 2.376500 0.000000 4.435573 5.692806 5.770712 7.510311 2.424688 2.313391 0.000000 3.381721 4.812940 2.626601 4.616366 4.804185 2.497618 3.641765 0.000000 5.513032 7.065033 4.919101 6.699006 5.871591 4.116173 3.780978 2.442871 0.000000 6.561481 8.085160 6.834099 8.609442 5.523327 4.695893 3.098686 4.214755 2.361553 0.000000 2.435253 1.470790 2.510826 4.350295 4.159021 2.553559 4.787983 3.356394 5.663089 6.870154 0.000000 1.467645 2.386122 3.302634 4.698649 2.914951 1.470641 3.713358 3.183268 5.281675 6.132397 1.556560 0.000000 2.426542 2.511855 1.455269 2.847916 5.373038 3.466205 5.730562 3.371876 5.811225 7.411730 1.557495 2.476880 0.000000 1.497265 3.141306 2.519929 2.481810 5.180205 3.538607 5.740058 3.824329 6.168466 7.597368 2.431655 2.417218 1.554377 0.000000 2.466767 4.653954 2.831070 1.463373 6.266554 4.466575 6.431180 4.063569 6.170592 7.805452 3.790584 3.683618 2.591056 1.546281 0.000000 3.100821 4.552508 3.517101 5.414738 3.517966 1.402856 2.335887 1.362127 2.734745 3.699267 3.247559 2.587875 3.774812 4.017083 4.560587 0.000000 3.442104 4.508694 5.171228 6.816338 1.361566 1.409888 1.341689 3.573663 4.511422 4.339949 3.765671 2.564547 4.833035 4.776404 5.687517 2.234304 0.000000 4.244971 5.697734 4.898243 6.735068 3.499611 2.250970 1.411402 2.466475 2.414461 2.445593 4.517705 3.690815 5.183839 5.339527 5.816718 1.418687 2.159455 0.000000 5.357428 6.891985 5.468224 7.288063 4.881845 3.582040 2.586000 2.848121 1.380420 1.367516 5.608827 4.956411 6.066311 6.300435 6.524001 2.421344 3.565324 1.421706 0.000000 4.654692 6.138982 3.607105 5.433953 5.777058 3.647015 4.112648 1.371342 1.357341 3.595466 4.685296 4.523939 4.612281 5.066711 5.035907 2.283980 4.448595 2.720561 2.354495 0.000000 5.221776 5.856281 7.433920 8.881968 1.482827 3.707482 2.825116 5.972840 6.593495 5.701952 5.618650 4.394313 6.851464 6.619564 7.636332 4.622292 2.403234 4.186957 5.404477 6.761969 0.000000 3.291979 2.138775 2.591600 4.953593 4.354374 2.640334 4.603098 3.073865 5.190149 6.415720 1.107097 2.233866 2.208775 3.366222 4.546147 3.033848 3.782351 4.211661 5.179794 4.267345 5.728548 0.000000 2.123902 2.322661 4.315253 5.535544 2.413225 2.074962 3.936738 4.214705 6.156845 6.703087 2.181576 1.103760 3.296349 3.099758 4.465969 3.422293 2.620002 4.280665 5.648125 5.522096 3.849514 2.872908 0.000000 3.349777 2.613108 2.053602 2.960332 6.239571 4.482076 6.759116 4.366324 6.779554 8.446288 2.207327 3.383204 1.103295 2.202043 3.114121 4.832862 5.813895 6.236808 7.097833 5.536908 7.719670 2.779183 4.017905 0.000000 2.119576 3.036929 3.411733 2.980744 5.509305 4.247722 6.459886 4.880425 7.233856 8.556877 2.863358 2.913644 2.186538 1.107214 2.215748 4.949608 5.362873 6.231965 7.285945 6.153129 6.923696 3.921219 3.248276 2.392695 0.000000 2.481604 5.110135 2.875974 2.140872 6.000291 4.086502 5.797592 3.383159 5.259125 6.888579 4.013002 3.669458 3.013737 2.161396 1.109580 3.923569 5.246363 5.069065 5.643865 4.205138 7.297473 4.606971 4.561079 3.777970 3.063330 0.000000 2.952094 5.279332 3.919795 2.061231 6.704286 5.175856 7.053345 5.029471 7.027404 8.528417 4.612981 4.327656 3.512897 2.197495 1.101290 5.393478 6.269559 6.562659 7.304550 5.972302 8.010520 5.475457 4.935196 3.911509 2.429828 1.798703 0.000000 4.046503 0.990227 3.851474 5.305866 5.396629 4.398704 6.498415 5.287417 7.556543 8.723479 2.024768 3.270371 2.722576 3.634446 5.054211 5.211654 5.377558 6.398535 7.505014 6.555871 6.757498 2.419128 3.309131 2.448224 3.479429 5.600033 5.718464 0.000000 3.041238 4.059530 1.047892 3.333329 5.457747 3.106036 4.896233 1.582288 3.897196 5.794102 2.634547 3.040054 2.069955 2.840316 3.100741 2.581576 4.459915 3.919994 4.428020 2.611562 6.812403 2.546885 4.128728 2.938812 3.870477 2.774610 4.183143 4.346535 0.000000 3.787754 4.922672 1.920893 1.003556 7.304996 5.166473 7.165715 3.999893 6.085641 8.105557 3.955922 4.503352 2.448941 2.625285 1.974824 4.944276 6.544704 6.285957 6.762739 4.765822 8.732829 4.365320 5.438245 2.604036 3.320132 2.347140 2.866070 4.987104 2.599069 0.000000 5.238842 6.644085 3.590633 5.245534 6.790897 4.566898 5.204485 2.098672 2.089472 4.449613 5.185411 5.245517 4.832718 5.373710 5.127634 3.273255 5.485701 3.813521 3.329119 1.093065 7.828126 4.763259 6.300786 5.631075 6.469330 4.331594 6.087271 6.940535 2.765384 4.504448 0.000000 5.892653 6.220668 7.725534 9.440502 2.127926 4.033203 2.786693 6.112138 6.483168 5.393880 5.943748 4.897459 7.262340 7.238480 8.277020 4.767489 2.698845 4.149176 5.240438 6.777579 1.102758 5.850078 4.449165 8.121694 7.615190 7.894940 8.757236 7.046324 7.056538 9.185041 7.853378 0.000000 5.632144 5.982324 8.024953 9.344347 2.054099 4.429899 3.891044 6.826897 7.632174 6.800238 6.003187 4.823813 7.272714 6.974213 8.081988 5.506675 3.276293 5.218150 6.476651 7.715044 1.098291 6.219431 4.062025 8.051103 7.111168 7.866188 8.368633 6.875820 7.507832 9.262794 8.760849 1.818500 0.000000 5.407988 6.584038 7.761412 9.026395 2.128006 4.025431 2.799390 6.097566 6.475907 5.400808 6.194999 4.829560 7.272326 6.879413 7.714114 4.756543 2.697057 4.149209 5.240024 6.765460 1.102745 6.351902 4.413952 8.212026 7.245078 7.264724 8.015993 7.520089 7.064554 8.930262 7.839272 1.802684 1.818095 0.000000 6.776051 8.235464 7.417006 9.183758 5.168108 4.801424 2.813945 4.828740 3.288724 1.017555 7.134815 6.266096 7.831344 7.943027 8.267618 4.057741 4.147647 2.660777 2.073813 4.422292 5.099590 6.723914 6.681935 8.877709 8.831463 7.389345 8.933172 8.932754 6.393585 8.731476 5.352420 4.726375 6.187208 4.739078 0.000000 7.360387 8.919749 7.359531 9.093852 6.537351 5.594841 4.113260 4.767501 2.539196 1.018033 7.651261 7.000604 8.081076 8.307547 8.388414 4.483738 5.335467 3.354623 2.062434 3.889644 6.707898 7.150947 7.634903 9.094656 9.309892 7.425159 9.125116 9.510635 6.320193 8.555821 4.553826 6.372993 7.805852 6.376813 1.771457 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N5O5</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="-1.482126"
                                 y3="0.880523"
                                 z3="-1.149217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.268366"
                                 y3="2.326634"
                                 z3="1.659227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.412375"
                                 y3="-1.350547"
                                 z3="0.96569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.247946"
                                 y3="-1.614272"
                                 z3="-1.040036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.70835"
                                 y3="2.831356"
                                 z3="-0.323399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.559546"
                                 y3="0.790392"
                                 z3="0.079674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.851323"
                                 y3="0.695409"
                                 z3="-0.221179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.136241"
                                 y3="-1.649482"
                                 z3="0.405131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.174107"
                                 y3="-2.990666"
                                 z3="0.27885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.300717"
                                 y3="-2.041245"
                                 z3="-0.11238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.685081"
                                 y3="1.032935"
                                 z3="1.272773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.789489"
                                 y3="1.375017"
                                 z3="0.046489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.761101"
                                 y3="0.043418"
                                 z3="0.735346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.856003"
                                 y3="0.422508"
                                 z3="-0.769104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.23924"
                                 y3="-0.767912"
                                 z3="-1.678509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.922582"
                                 y3="-0.561319"
                                 z3="0.175006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.763595"
                                 y3="1.479352"
                                 z3="-0.172088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.329211"
                                 y3="-0.598073"
                                 z3="-0.00587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.953306"
                                 y3="-1.874209"
                                 z3="0.050963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.836698"
                                 y3="-2.827807"
                                 z3="0.443736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.007253"
                                 y3="3.490511"
                                 z3="-0.601139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.116929"
                                 y3="0.58121"
                                 z3="2.108723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.656507"
                                 y3="2.469431"
                                 z3="-0.006989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.729386"
                                 y3="0.201042"
                                 z3="1.240161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.547476"
                                 y3="1.279017"
                                 z3="-0.888187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.31163"
                                 y3="-1.331678"
                                 z3="-1.908457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.686817"
                                 y3="-0.417755"
                                 z3="-2.621857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.901258"
                                 y3="2.187087"
                                 z3="2.407908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.411688"
                                 y3="-1.526008"
                                 z3="0.708946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.803859"
                                 y3="-1.960882"
                                 z3="-0.20951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.252116"
                                 y3="-3.733309"
                                 z3="0.625725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.706234"
                                 y3="3.30869"
                                 z3="0.232193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.760176"
                                 y3="4.556784"
                                 z3="-0.692025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.435977"
                                 y3="3.095909"
                                 z3="-1.537371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.897091"
                                 y3="-1.235582"
                                 z3="-0.287493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.689734"
                                 y3="-2.980884"
                                 z3="-0.066176">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4244814 0.2479686 0.1792859</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= 12246 NPrTT= 63321 LenC2= 10870 LenP2D= 34998.</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= 240 RedAO= T EigKep= 1.35D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36.</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">-1076.42673335201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.10429230792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.322441044093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.59910408429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494811776372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70891489784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109810813554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.71772338238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008808484536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72374570122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006022318840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72498981219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001244110976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72510293696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113124765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72511577844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012841483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506271401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053064434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506285578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506319488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506326232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506331207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506331455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506331465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72506331467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1076.72506331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072092430711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.144494357405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.183209839877e+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=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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=  28920 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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=425207020.</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= 28920 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.72D+02 9.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.98D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.17D-01 6.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.94D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.35D-08 2.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.03D-11 2.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.60D-15 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 540 with 111 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 172.57 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">212.011 -5.928 199.422 -7.600 -5.630 106.285</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.841 -21.252 379.394 -23.929 -20.009 170.682</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">PT3242S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T16:42:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.83539 -18.78218 -18.77461 -18.73779 -18.72781 -14.08452 -14.03936 -14.03260 -14.02079 -14.01461 -10.04516 -10.01122 -10.00777 -9.99921 -9.98218 -9.97449 -9.97131 -9.95824 -9.95744 -9.94802 -9.92798 -1.03175 -0.97637 -0.95725 -0.94125 -0.92234 -0.91119 -0.89266 -0.88029 -0.84497 -0.81281 -0.72494 -0.70713 -0.69676 -0.68018 -0.62942 -0.61756 -0.60031 -0.57591 -0.55781 -0.53427 -0.53118 -0.50955 -0.50081 -0.48911 -0.47896 -0.46716 -0.45873 -0.45176 -0.44683 -0.42635 -0.42113 -0.41555 -0.41355 -0.40833 -0.40113 -0.38259 -0.37952 -0.36215 -0.35065 -0.34420 -0.33750 -0.33260 -0.32552 -0.30708 -0.30341 -0.29262 -0.27366 -0.27091 -0.26226 -0.25206 -0.24727 -0.24288 -0.22707 -0.22088 -0.20881 -0.20443 -0.19399</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.07277 -0.05796 -0.01784 0.00834 0.01843 0.04556 0.04860 0.05546 0.07427 0.08104 0.08359 0.09358 0.10191 0.11014 0.11498 0.11836 0.12599 0.12932 0.13330 0.13718 0.14924 0.15718 0.15789 0.16393 0.16618 0.17996 0.18473 0.19042 0.19399 0.20268 0.21242 0.21396 0.21546 0.21940 0.22941 0.23743 0.24437 0.25226 0.25421 0.26041 0.26715 0.27058 0.28647 0.29179 0.29673 0.30718 0.31315 0.31856 0.32228 0.33008 0.33693 0.34493 0.35007 0.35929 0.36479 0.37049 0.37602 0.38527 0.38813 0.39775 0.40138 0.41653 0.41847 0.41954 0.43574 0.44179 0.45063 0.46714 0.47509 0.48045 0.48895 0.50839 0.51406 0.54675 0.55954 0.56720 0.58993 0.59188 0.61152 0.62564 0.63101 0.63855 0.64670 0.65731 0.66809 0.69236 0.69705 0.71514 0.74271 0.76819 0.77209 0.77900 0.78908 0.80668 0.82200 0.82483 0.84621 0.85703 0.86154 0.87957 0.88608 0.90397 0.91444 0.92884 0.93936 0.95588 0.96242 0.99765 1.00487 1.00711 1.02248 1.03595 1.04368 1.04624 1.05480 1.06403 1.07167 1.08025 1.09281 1.11649 1.13558 1.14059 1.16033 1.18122 1.18641 1.20328 1.24136 1.27914 1.31296 1.34146 1.40172 1.41511 1.46181 1.47584 1.48515 1.53962 1.70594 1.72897 1.73735 1.80730 1.83451 22.32736 22.41359 22.42142 22.47749 22.50275 22.53127 22.54980 22.58004 22.61869 22.63901 22.69845 31.43595 31.48338 31.51620 31.53492 31.55851 41.49898 41.50855 41.52573 41.55355 41.59629</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.268054 -0.451021 -0.486601 -0.450679 -0.239116 -0.226536 -0.107030 -0.236176 -0.051597 -0.609666 -0.181466 -0.064201 -0.229329 -0.016221 -0.371863 0.270047 0.205647 -0.107071 0.162344 -0.314529 -0.496015 0.259866 0.277076 0.262825 0.233644 0.204139 0.221996 0.348898 0.413231 0.377928 0.256466 0.244013 0.240897 0.245854 0.344276 0.338027</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.268054 -0.102122 -0.073371 -0.072751 -0.239116 -0.226536 -0.107030 -0.236176 -0.051597 0.072637 0.078400 0.212874 0.033496 0.217423 0.054272 0.270047 0.205647 -0.107071 0.162344 -0.058064 0.234749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.54982903e+00 1.26979341e+00 6.80548200e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12010647e+02 -5.92820527e+00 1.99422088e+02 -7.59994141e+00 -5.62957108e+00 1.06284641e+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">-13.7761 -8.8912 -4.7214 -0.0011 -0.0008 -0.0007 27.8289 37.0613 68.4789</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">27.4596 36.8512 68.4676 84.4083 106.7228 112.3654 127.3868 133.2508 157.4001 165.3784 175.2196 202.9433 241.0089 251.9892 271.2371 288.5920 296.8390 315.1110 337.6541 361.6191 390.8085 412.3429 449.9197 469.8123 509.1631 519.5737 547.6458 569.3448 579.2399 580.3099 598.5164 650.7682 676.1319 692.8909 702.7047 712.2774 750.2936 769.9045 788.3032 801.7310 855.3383 882.8368 906.7248 918.5825 933.6434 946.6359 962.1310 984.5930 995.2056 1003.8197 1014.3771 1019.1882 1028.9745 1049.8761 1074.0690 1111.2721 1121.6269 1157.0582 1161.1043 1192.4197 1197.9138 1209.9696 1226.2236 1255.9613 1273.3942 1276.8199 1286.2569 1308.0272 1314.7562 1327.8467 1340.9333 1348.7976 1357.1152 1372.4959 1394.8980 1406.9040 1409.8961 1430.4574 1452.3985 1458.9037 1467.3118 1469.0859 1523.5042 1546.6730 1564.9076 1591.4650 1639.8869 2549.4810 2976.6059 3005.9035 3006.9211 3014.2285 3054.4058 3059.6768 3091.2187 3111.5373 3157.5719 3175.5946 3349.2072 3541.5669 3573.6626 3695.9772</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.4539 5.2792 6.0910 3.7616 3.5615 4.5870 1.3379 4.2682 5.3233 4.4505 3.0220 6.2053 6.9811 5.6650 5.0692 4.4427 4.5713 1.2461 5.8913 4.5916 5.9079 5.3696 6.3062 6.4952 6.0222 1.2112 1.1148 3.9423 5.0886 4.4040 8.2885 9.9754 6.5082 10.0407 3.0390 6.2662 2.8056 1.5322 10.4627 4.8710 7.1963 7.0890 5.3896 1.4209 3.4203 2.4216 2.8264 3.8275 5.7047 1.7882 2.1814 2.2708 3.9458 2.5079 5.4250 2.6566 1.2465 1.4122 1.2796 1.2055 1.5663 3.1740 3.6135 1.2086 1.1940 2.0621 1.7304 1.3646 3.4911 1.4984 2.2514 1.3247 2.7292 1.9758 1.7827 1.2910 1.4383 2.7966 1.0507 2.5260 1.1400 1.0777 3.9778 1.8133 2.1935 1.7124 3.4785 1.0834 1.0674 1.0841 1.0299 1.0869 1.0859 1.0872 1.0978 1.1054 1.1051 1.0929 1.0653 1.0445 1.0663 1.1055</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0024 0.0042 0.0168 0.0158 0.0239 0.0341 0.0128 0.0447 0.0777 0.0717 0.0547 0.1506 0.2389 0.2119 0.2197 0.2180 0.2373 0.0729 0.3957 0.3538 0.5316 0.5379 0.7521 0.8447 0.9199 0.1927 0.1970 0.7529 1.0059 0.8738 1.7494 2.4890 1.7530 2.8402 0.8842 1.8731 0.9306 0.5351 3.8307 1.8447 3.1019 3.2554 2.6107 0.7064 1.7566 1.2786 1.5415 2.1861 3.3290 1.0616 1.3224 1.3898 2.4614 1.6287 3.6873 1.9329 0.9239 1.1139 1.0164 1.0099 1.3243 2.7379 3.2012 1.1232 1.1407 1.9807 1.6868 1.3756 3.5555 1.5566 2.3851 1.4199 2.9615 2.1929 2.0437 1.5055 1.6845 3.3716 1.3059 3.1677 1.4462 1.3704 5.4398 2.5557 3.1650 2.5554 5.5115 4.1489 5.5722 5.7711 5.4864 5.8183 5.9687 5.9966 6.1807 6.3052 6.4918 6.4938 7.0402 7.7184 8.0231 8.8977</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.2243 0.9366 3.7188 2.9883 4.4356 4.5292 0.1727 4.4010 2.8860 8.0128 0.8639 3.5835 5.1155 6.3321 8.3871 11.7810 7.9485 158.7143 10.3600 2.7927 6.4638 2.1778 2.0474 3.5170 6.9821 253.9258 20.1103 2.6123 13.2323 0.2350 28.2224 25.5310 16.2542 7.7049 26.0796 28.5369 82.2877 49.1079 2.7482 9.1673 40.2297 18.5135 19.1760 27.2400 53.8200 23.7979 53.4197 125.9394 63.5716 170.4303 42.2210 35.8956 56.5529 29.4923 19.5060 9.0607 0.0517 14.0917 50.7304 23.9966 31.4136 10.1313 61.6264 3.3909 11.0557 32.4622 6.1961 12.9201 126.7766 1.5822 43.8135 29.4760 79.1492 72.8629 24.8410 135.1515 32.9220 103.2575 15.8080 13.4953 27.0999 3.6275 326.3897 9.9230 58.6042 81.3233 713.3285 2066.7584 42.6799 37.9743 42.7244 41.0280 13.2486 15.6660 46.4747 22.6245 13.3063 5.9678 91.5844 136.7272 10.8866 50.3664</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                        x3="2.880606"
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                        z3="1.18086"/>
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                        z3="-0.840423"/>
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                        x3="-1.203476"
                        y3="-2.935502"
                        z3="-0.757626"/>
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                        z3="-0.042289"/>
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                        z3="0.91873"/>
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                        id="a13"
                        x3="2.981005"
                        y3="0.154613"
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                        z3="1.301825"/>
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                        id="a21"
                        x3="-2.434706"
                        y3="-3.695224"
                        z3="-1.082695"/>
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                        id="a22"
                        x3="1.582196"
                        y3="-0.922095"
                        z3="1.915724"/>
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                        id="a23"
                        x3="1.119569"
                        y3="-2.31439"
                        z3="-0.554315"/>
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                        id="a24"
                        x3="4.012385"
                        y3="0.027782"
                        z3="0.958763"/>
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                        id="a26"
                        x3="2.068442"
                        y3="2.024496"
                        z3="-1.592174"/>
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                        z3="-2.616807"/>
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                        y3="1.472202"
                        z3="1.056791"/>
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                        id="a30"
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                        x3="-0.465917"
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                        z3="1.652598"/>
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                        id="a32"
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                        y3="-3.816151"
                        z3="-0.176534"/>
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                        x3="-2.070523"
                        y3="-4.663274"
                        z3="-1.452146"/>
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                        id="a34"
                        x3="-3.012281"
                        y3="-3.161356"
                        z3="-1.855636"/>
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                        x3="-4.842535"
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                        z3="0.532919"/>
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                        id="a36"
                        x3="-4.827239"
                        y3="2.157102"
                        z3="1.158277"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s5;s11;s12;s13;s14;s15;s15;s2;s3;s4;s20;s21;s21;s21;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
