<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257285</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="2.39679"
                        y3="-0.89212"
                        z3="1.94202"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.66396"
                        y3="-0.28748"
                        z3="-1.7133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.70454"
                        y3="2.6765"
                        z3="-0.88745"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.41808"
                        y3="1.18112"
                        z3="0.94467"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.81777"
                        y3="-1.01535"
                        z3="0.77045"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.54354"
                        y3="0.86638"
                        z3="0.53088"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.9885"
                        y3="1.18481"
                        z3="-1.27512"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.94234"
                        y3="0.8508"
                        z3="-0.24434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66499"
                        y3="-0.80466"
                        z3="0.24926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9297"
                        y3="-2.25672"
                        z3="-0.22375"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47806"
                        y3="-0.75733"
                        z3="1.31825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92018"
                        y3="-0.32485"
                        z3="0.98583"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2492"
                        y3="0.01083"
                        z3="-0.97485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0801"
                        y3="-2.35603"
                        z3="-1.21677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.12333"
                        y3="1.66539"
                        z3="-0.56817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.68965"
                        y3="0.06561"
                        z3="0.53595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.98977"
                        y3="-0.27813"
                        z3="-0.18728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0038"
                        y3="-2.66205"
                        z3="-0.68286"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.14408"
                        y3="-2.88991"
                        z3="0.66471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.47914"
                        y3="0.2468"
                        z3="1.81977"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.25446"
                        y3="-1.51232"
                        z3="2.11062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8934"
                        y3="-1.78336"
                        z3="-2.13392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0314"
                        y3="-2.01124"
                        z3="-0.79236"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.23647"
                        y3="-3.39942"
                        z3="-1.52569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.93816"
                        y3="-1.89491"
                        z3="0.27582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.37726"
                        y3="1.1973"
                        z3="1.04678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6695"
                        y3="1.75808"
                        z3="-2.07575"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.49561"
                        y3="-1.1440"
                        z3="0.3013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.76001"
                        y3="-0.60251"
                        z3="-1.23254"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.52085"
                        y3="1.64398"
                        z3="-0.72623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1674"
                        y3="1.1725"
                        z3="0.69576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C9H14N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.12069999999989</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/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/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-7597.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=000257285.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">000257285</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 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="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 14 14 14 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 15 16 11 16 25 12 15 26 13 15 27 17 30 31 10 11 12 13 14 18 19 20 21 22 23 24 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2097 1.2117 1.2092 1.2187 1.4702 1.4084 1.0163 1.4194 1.4223 1.0348 1.4195 1.4208 1.0351 1.4782 1.0193 1.0188 1.5499 1.5657 1.5324 1.5285 1.523 1.1101 1.1119 1.1224 1.1171 1.0973 1.0973 1.0993 1.5269 1.1155 1.1183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 16 12 12 15 13 13 15 17 17 30 10 10 10 11 11 12 9 9 9 14 14 18 5 5 5 9 9 20 1 1 6 2 2 7 10 10 10 22 22 23 3 3 6 4 4 5 8 8 8 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">16 25 25 15 26 26 15 27 27 30 31 31 11 12 13 12 13 13 14 18 19 18 19 19 9 20 21 20 21 21 6 9 9 7 9 9 22 23 24 23 24 24 6 7 7 5 17 17 16 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.4353 116.1805 120.6566 126.1155 117.5451 116.3365 126.1924 117.4612 116.3407 110.2464 110.3576 106.3728 111.184 107.4661 107.5707 105.0905 109.3934 116.1484 112.8979 109.0165 108.8195 109.6672 109.7698 106.4602 113.9252 108.822 109.1522 109.4395 108.5249 106.7319 118.2883 123.7687 117.9342 117.8532 124.1752 117.9679 112.485 112.4703 110.6442 107.8677 106.5389 106.4763 122.1263 122.3709 115.4968 120.5799 123.6869 115.6694 113.2687 108.5122 108.5324 110.6952 109.4555 106.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">16 16 16 25 25 25 11 11 25 25 15 15 26 26 12 12 26 26 15 15 27 27 13 13 27 27 30 30 30 31 31 31 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 18 18 18 19 19 19 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 11 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">9 20 21 9 20 21 4 17 4 17 1 9 1 9 3 7 3 7 2 9 2 9 3 6 3 6 16 28 29 16 28 29 14 18 19 14 18 19 14 18 19 5 20 21 5 20 21 5 20 21 1 6 1 6 1 6 2 7 2 7 2 7 22 23 24 22 23 24 22 23 24 8 28 29 8 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-101.7533 20.6511 136.7779 56.654 179.0584 -64.8148 -9.8679 172.9333 -167.292 15.5092 -179.7666 -0.8051 -0.4072 178.5543 179.3987 -1.4765 0.0325 179.1572 -177.0618 2.263 3.8402 -176.8349 179.8216 0.6992 -1.0716 179.806 59.2991 -177.357 -62.4733 -57.9157 65.4281 -179.6881 -177.2956 60.5633 -55.1643 -62.7983 175.0606 59.333 62.9511 -59.19 -174.9176 -71.598 166.3373 50.2181 172.4327 50.368 -65.7512 47.0655 -74.9992 168.8816 -56.9702 124.1298 61.5326 -117.3673 -177.4364 3.6637 54.545 -124.7335 -66.3402 114.3813 174.955 -4.3236 -61.0712 60.9708 179.9053 60.7038 -177.2542 -58.3197 177.3328 -60.6252 58.3093 -4.8856 -127.0201 116.3686 172.216 50.0815 -66.5298</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7788 LenP2D= 25954.</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= 198 RedAO= T EigKep= 2.35D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 16 out of a maximum of 172</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="87">0.00054 0.00234 0.00245 0.00406 0.00463 0.00604 0.00663 0.01063 0.01142 0.01358 0.01408 0.01422 0.01600 0.02795 0.02866 0.03042 0.03338 0.03568 0.04078 0.04208 0.04747 0.04786 0.04968 0.05470 0.05525 0.05702 0.06121 0.06338 0.08138 0.08441 0.09702 0.10300 0.12333 0.12855 0.13348 0.13542 0.15629 0.15893 0.15933 0.15976 0.15999 0.16009 0.16025 0.16197 0.17050 0.22001 0.22111 0.22358 0.22875 0.23175 0.23429 0.24731 0.24894 0.25090 0.25547 0.26489 0.27613 0.28284 0.28542 0.29642 0.30350 0.31238 0.31546 0.31855 0.32081 0.32136 0.32400 0.32620 0.33672 0.33794 0.34035 0.34088 0.35945 0.39538 0.40147 0.41627 0.41926 0.42039 0.42720 0.44411 0.44497 0.45028 0.45426 0.81958 0.96489 0.99179 1.00191</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.18044409D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070118 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.37984 2.37805 2.37083 2.39278 2.74584 2.63335 1.92985 2.65492 2.66585 1.93786 2.65731 2.65212 1.93727 2.76156 1.93876 1.93872 2.93904 3.03254 2.89952 2.89840 2.91558 2.08899 2.08911 2.08629 2.08717 2.08755 2.08805 2.08695 2.92900 2.09333 2.09409 2.11832 2.07986 2.07784 2.22386 2.04469 2.01427 2.22032 2.04189 2.02081 1.96388 1.97395 1.92020 1.91319 1.92858 1.92524 1.81106 1.87804 2.00246 1.99190 1.87775 1.87710 1.90631 1.91240 1.89604 1.99426 1.86839 1.93110 1.90965 1.85271 1.90696 2.10416 2.13843 2.03829 2.10200 2.13935 2.04113 1.94537 1.94461 1.92145 1.90005 1.87524 1.87443 2.13768 2.15018 1.99505 2.12642 2.14830 2.00837 2.00906 1.90885 1.90258 1.90879 1.86858 1.85995 -1.66929 0.44791 2.52422 1.34273 -2.82326 -0.74694 -0.07519 3.05251 -3.08736 0.04035 3.08121 -0.13155 -0.02950 3.04092 3.13576 -0.03045 -0.03625 3.08073 -3.00563 0.17547 0.11601 -2.98608 3.12350 0.00672 0.00165 -3.11513 1.05958 -3.06693 -1.03965 -1.12965 1.02702 3.05430 -3.10031 1.06471 -0.97488 -1.11476 3.05027 1.01067 1.11796 -1.00020 -3.03980 -1.17140 3.01752 0.96173 3.05158 0.95732 -1.09848 0.92259 -1.17167 3.05572 -0.72870 2.48557 1.32081 -1.74810 -2.91844 0.29583 0.67459 -2.50742 -1.41175 1.68943 2.86608 -0.31593 -1.06613 1.06022 3.13789 1.03616 -3.12068 -1.04301 3.11119 -1.04566 1.03201 -0.20211 -2.35881 1.91568 2.95357 0.79686 -1.21182</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00001 0.00000 0.00005 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00002 0.00003 0.00002 0.00001 -0.00008 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00013 -0.00004 -0.00004 -0.00003 0.00014 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00011 0.00008 0.00009 0.00001 0.00004 0.00010 -0.00004 -0.00009 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00007 0.00006 -0.00002 -0.00001 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00004 0.00000 0.00007 -0.00015 0.00002 0.00002 -0.00014 -0.00022 -0.00015 -0.00027 -0.00036 -0.00028 -0.00004 0.00010 0.00008 0.00023 -0.00012 -0.00012 -0.00006 -0.00005 -0.00001 0.00005 -0.00008 -0.00001 0.00039 0.00036 0.00013 0.00010 -0.00011 -0.00018 0.00014 0.00008 0.00026 0.00010 0.00016 -0.00001 -0.00018 -0.00011 -0.00005 0.00000 -0.00005 -0.00007 -0.00003 -0.00007 -0.00001 0.00004 -0.00001 -0.00008 0.00004 -0.00003 -0.00011 0.00000 -0.00006 0.00000 0.00011 0.00005 0.00042 0.00042 0.00043 0.00043 0.00027 0.00027 -0.00052 -0.00049 -0.00055 -0.00051 -0.00041 -0.00038 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00133 0.00142 0.00146 0.00119 0.00127 0.00132</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00001 -0.00001 0.00002 0.00001 0.00004 0.00006 0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00006 0.00011 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00004 -0.00014 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00005 0.00010 0.00006 0.00000 0.00000 0.00009 0.00000 -0.00007 -0.00003 0.00000 0.00012 -0.00006 0.00000 -0.00004 -0.00003 0.00003 0.00012 -0.00006 -0.00003 -0.00011 0.00005 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00004 -0.00004 0.00002 0.00006 0.00002 0.00002 -0.00019 0.00006 0.00003 0.00009 0.00020 -0.00026 -0.00019 -0.00009 -0.00019 -0.00020 0.00008 0.00007 -0.00004 -0.00012 0.00003 -0.00006 0.00005 0.00006 -0.00001 0.00000 0.00009 0.00000 0.00021 0.00012 0.00001 0.00001 -0.00010 -0.00011 -0.00056 -0.00047 -0.00034 -0.00077 -0.00068 -0.00055 0.00090 0.00080 0.00081 0.00090 0.00080 0.00081 0.00093 0.00083 0.00084 0.00062 0.00048 0.00049 0.00063 0.00048 0.00049 0.00069 0.00054 0.00056 0.00011 0.00020 0.00011 0.00020 0.00002 0.00011 -0.00020 -0.00010 -0.00021 -0.00011 -0.00015 -0.00005 -0.00007 -0.00011 -0.00008 0.00009 0.00005 0.00008 0.00003 -0.00001 0.00002 -0.00106 -0.00118 -0.00116 -0.00106 -0.00117 -0.00116</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00002 0.00002 0.00004 0.00003 -0.00004 0.00006 0.00002 -0.00004 -0.00005 0.00001 -0.00009 -0.00004 0.00001 -0.00009 -0.00003 -0.00004 -0.00009 0.00025 -0.00003 0.00004 0.00005 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00007 0.00006 -0.00018 0.00001 -0.00007 0.00005 -0.00001 -0.00002 0.00003 0.00016 0.00018 0.00015 0.00001 0.00004 0.00019 -0.00004 -0.00015 -0.00007 -0.00001 0.00013 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00005 0.00000 -0.00005 -0.00013 0.00012 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00007 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00012 0.00006 0.00006 0.00010 -0.00013 -0.00017 0.00008 -0.00011 -0.00013 0.00005 -0.00052 -0.00054 -0.00037 -0.00024 -0.00010 0.00016 0.00030 -0.00016 -0.00024 -0.00003 -0.00011 0.00004 0.00011 -0.00009 -0.00002 0.00048 0.00036 0.00033 0.00021 -0.00010 -0.00017 0.00004 -0.00003 -0.00029 -0.00037 -0.00018 -0.00077 -0.00085 -0.00067 0.00085 0.00080 0.00076 0.00082 0.00078 0.00074 0.00091 0.00087 0.00083 0.00055 0.00051 0.00046 0.00051 0.00048 0.00043 0.00069 0.00066 0.00061 0.00053 0.00062 0.00054 0.00063 0.00029 0.00038 -0.00072 -0.00060 -0.00075 -0.00063 -0.00056 -0.00044 -0.00004 -0.00010 -0.00006 0.00010 0.00003 0.00007 0.00005 -0.00002 0.00003 0.00027 0.00024 0.00030 0.00012 0.00010 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.37985 2.37806 2.37087 2.39280 2.74580 2.63340 1.92986 2.65488 2.66580 1.93788 2.65723 2.65208 1.93728 2.76146 1.93873 1.93868 2.93896 3.03279 2.89949 2.89843 2.91563 2.08900 2.08911 2.08632 2.08714 2.08754 2.08805 2.08694 2.92905 2.09333 2.09410 2.11839 2.07992 2.07767 2.22387 2.04462 2.01432 2.22031 2.04188 2.02084 1.96404 1.97413 1.92035 1.91320 1.92863 1.92543 1.81102 1.87788 2.00239 1.99189 1.87788 1.87706 1.90628 1.91236 1.89603 1.99427 1.86844 1.93110 1.90960 1.85259 1.90708 2.10413 2.13849 2.03825 2.10203 2.13935 2.04111 1.94530 1.94458 1.92144 1.90006 1.87529 1.87448 2.13768 2.15019 1.99504 2.12653 2.14831 2.00825 2.00912 1.90891 1.90267 1.90866 1.86842 1.86003 -1.66940 0.44778 2.52427 1.34221 -2.82380 -0.74731 -0.07543 3.05241 -3.08720 0.04064 3.08105 -0.13179 -0.02953 3.04081 3.13580 -0.03034 -0.03634 3.08071 -3.00515 0.17582 0.11635 -2.98586 3.12340 0.00655 0.00169 -3.11516 1.05929 -3.06730 -1.03983 -1.13043 1.02617 3.05364 -3.09947 1.06552 -0.97412 -1.11394 3.05104 1.01141 1.11887 -0.99933 -3.03897 -1.17086 3.01803 0.96219 3.05209 0.95780 -1.09805 0.92328 -1.17101 3.05633 -0.72817 2.48619 1.32135 -1.74747 -2.91815 0.29621 0.67387 -2.50801 -1.41250 1.68880 2.86552 -0.31637 -1.06617 1.06011 3.13783 1.03625 -3.12066 -1.04294 3.11124 -1.04567 1.03204 -0.20184 -2.35857 1.91599 2.95369 0.79697 -1.21166</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">0.000053 0.000010 0.002697 0.000701</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.291730e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 14 14 14 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 15 16 11 16 25 12 15 26 13 15 27 17 30 31 10 11 12 13 14 18 19 20 21 22 23 24 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2594 1.2584 1.2546 1.2662 1.453 1.3935 1.0212 1.4049 1.4107 1.0255 1.4062 1.4034 1.0252 1.4614 1.0259 1.0259 1.5553 1.6048 1.5344 1.5338 1.5429 1.1054 1.1055 1.104 1.1045 1.1047 1.1049 1.1044 1.55 1.1077 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 16 12 12 15 13 13 15 17 17 30 10 10 10 11 11 12 9 9 9 14 14 18 5 5 5 9 9 20 1 1 6 2 2 7 10 10 10 22 22 23 3 3 6 4 4 5 8 8 8 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">16 25 25 15 26 26 15 27 27 30 31 31 11 12 13 12 13 13 14 18 19 18 19 19 9 20 21 20 21 21 6 9 9 7 9 9 22 23 24 23 24 24 6 7 7 5 17 17 16 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">121.3708 119.1671 119.0516 127.4175 117.1522 115.4089 127.2149 116.9919 115.7841 112.5218 113.0991 110.0193 109.6179 110.4997 110.3082 103.7661 107.6037 114.7324 114.1274 107.5874 107.5498 109.2236 109.5725 108.6349 114.2629 107.051 110.644 109.4149 106.1526 109.2606 120.5594 122.5231 116.7852 120.4355 122.5759 116.9478 111.4616 111.4178 110.0907 108.8649 107.4432 107.3967 122.4798 123.1965 114.3078 121.8351 123.0887 115.0711 115.1108 109.3689 109.0096 109.3655 107.0619 106.5674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">16 16 16 25 25 25 11 11 25 25 15 15 26 26 12 12 26 26 15 15 27 27 13 13 27 27 30 30 30 31 31 31 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 18 18 18 19 19 19 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">11 11 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">9 20 21 9 20 21 4 17 4 17 1 9 1 9 3 7 3 7 2 9 2 9 3 6 3 6 16 28 29 16 28 29 14 18 19 14 18 19 14 18 19 5 20 21 5 20 21 5 20 21 1 6 1 6 1 6 2 7 2 7 2 7 22 23 24 22 23 24 22 23 24 8 28 29 8 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-95.6431 25.6635 144.6274 76.9327 -161.7606 -42.7968 -4.3082 174.8959 -176.8925 2.3117 176.5402 -7.5372 -1.6905 174.2321 179.6659 -1.7445 -2.077 176.5126 -172.2097 10.0535 6.6471 -171.0897 178.9632 0.3851 0.0945 -178.4836 60.7096 -175.7222 -59.5675 -64.7243 58.8439 174.9987 -177.6348 61.0037 -55.8565 -63.8712 174.7673 57.9072 64.0542 -57.3073 -174.1675 -67.1164 172.8912 55.1028 174.8426 54.8502 -62.9382 52.8607 -67.1317 175.0799 -41.7516 142.4127 75.6771 -100.1586 -167.2145 16.9498 38.6514 -143.6643 -80.8871 96.7972 164.2141 -18.1016 -61.0846 60.7459 179.7877 59.3674 -178.8021 -59.7603 178.2578 -59.9116 59.1301 -11.58 -135.1501 109.7606 169.227 45.657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.396786"
                                 y3="-0.892119"
                                 z3="1.942019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.663962"
                                 y3="-0.287484"
                                 z3="-1.713303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.704536"
                                 y3="2.676497"
                                 z3="-0.887446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.41808"
                                 y3="1.181117"
                                 z3="0.944667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.817772"
                                 y3="-1.015354"
                                 z3="0.770446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.543539"
                                 y3="0.866375"
                                 z3="0.530876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.988501"
                                 y3="1.184814"
                                 z3="-1.275116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.942343"
                                 y3="0.850804"
                                 z3="-0.244341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.664992"
                                 y3="-0.804664"
                                 z3="0.249264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.929697"
                                 y3="-2.25672"
                                 z3="-0.223748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.478062"
                                 y3="-0.757326"
                                 z3="1.318254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.920178"
                                 y3="-0.32485"
                                 z3="0.985826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.249203"
                                 y3="0.010831"
                                 z3="-0.974849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.080103"
                                 y3="-2.356032"
                                 z3="-1.216765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.123329"
                                 y3="1.665389"
                                 z3="-0.568173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.689653"
                                 y3="0.065611"
                                 z3="0.535948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.989773"
                                 y3="-0.278127"
                                 z3="-0.187278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.003804"
                                 y3="-2.662053"
                                 z3="-0.682855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.144076"
                                 y3="-2.889909"
                                 z3="0.664714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.479137"
                                 y3="0.2468"
                                 z3="1.819774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.254464"
                                 y3="-1.512317"
                                 z3="2.110615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.893398"
                                 y3="-1.78336"
                                 z3="-2.133915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.031396"
                                 y3="-2.011238"
                                 z3="-0.792357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.236469"
                                 y3="-3.399417"
                                 z3="-1.525692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.938159"
                                 y3="-1.894908"
                                 z3="0.275815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.377264"
                                 y3="1.197298"
                                 z3="1.046782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.669497"
                                 y3="1.758075"
                                 z3="-2.075747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.495608"
                                 y3="-1.1440"
                                 z3="0.301295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.760012"
                                 y3="-0.602505"
                                 z3="-1.232542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.520845"
                                 y3="1.643977"
                                 z3="-0.72623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.167397"
                                 y3="1.172496"
                                 z3="0.695763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.12069999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13244 0.85920 0.97236 0.84097 1.17618 1.18336 1.05246 0.35549 0.36363 0.24311 1.13243 0.85920 0.96986 0.84716 1.06141 1.22516 1.12743 0.26272 0.40874 0.30436 1.13245 0.85923 0.97520 0.82678 1.15784 1.06018 1.19368 0.34955 0.24389 0.38510 1.13243 0.85926 0.96922 0.83903 1.24965 1.09799 1.06897 0.41222 0.23742 0.36818 1.15919 0.83112 0.82343 0.72191 0.97484 0.99430 1.13443 0.17517 0.14330 0.38905 1.15922 0.83103 0.83198 0.73494 1.04661 1.02427 1.03781 0.30631 0.17315 0.25585 1.15922 0.83101 0.83171 0.73770 1.03039 1.02987 1.04863 0.21925 0.20248 0.31303 1.15940 0.83104 0.84854 0.75338 1.10627 0.93590 1.01644 0.44055 0.17146 0.24105 1.17429 0.81387 0.72766 0.54242 0.86778 0.88980 0.86427 -0.00083 0.04462 -0.02407 1.17428 0.81419 0.72321 0.64641 0.90823 0.83595 0.91912 0.13841 0.11151 0.14025 1.17432 0.81417 0.72492 0.69658 0.77061 0.98199 0.87480 0.04317 0.27182 0.11755 1.17451 0.81386 0.79282 0.25768 0.85604 0.80973 0.83204 0.14096 0.07449 0.09799 1.17451 0.81386 0.79244 0.25580 0.81248 0.82084 0.86355 0.07649 0.07272 0.12824 1.17418 0.81432 0.72189 0.70691 0.89350 0.93453 0.90476 0.16034 0.23477 0.17534 1.17443 0.81443 0.79658 0.12111 0.83669 0.85184 0.82993 0.15013 0.09149 0.17102 1.17456 0.81404 0.79900 0.22822 0.88188 0.84073 0.76640 0.08234 0.07197 0.11874 1.17428 0.81424 0.72726 0.66325 0.84625 0.86546 0.93867 0.13574 0.13770 0.23884 0.51119 0.26926 0.50807 0.25093 0.49848 0.23204 0.50534 0.23241 0.51421 0.24740 0.51414 0.24890 0.51140 0.25645 0.49890 0.19909 0.47593 0.16060 0.47562 0.16180 0.50661 0.25657 0.50384 0.24121 0.50650 0.21487 0.50755 0.21935</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0406 -3.2734 -0.4365</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4624</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.0159 -100.8065 -104.5427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2862 -5.1214 1.9101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5609 5.6486 1.9123 0.2862 -5.1214 1.9101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.1135 -15.7802 -7.0184 -26.7632 -8.9837 32.2840 1.1480 21.9461 -1.2079 25.2659</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4107.2387 -1227.3144 -748.7702 24.6016 -115.3375 -72.2166 71.2881 11.1430 41.4524 -804.6024 -744.4038 -314.9026 96.1255 51.1232 22.1695</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.644222"
                                 y3="-1.097524"
                                 z3="1.715473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.50186"
                                 y3="-0.315798"
                                 z3="-1.869853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.432102"
                                 y3="3.006008"
                                 z3="-0.464305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.214831"
                                 y3="1.335889"
                                 z3="0.534103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.72507"
                                 y3="-0.916651"
                                 z3="0.83865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.484916"
                                 y3="0.939288"
                                 z3="0.626928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.913297"
                                 y3="1.341734"
                                 z3="-1.092882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.898099"
                                 y3="0.750641"
                                 z3="-0.343999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.755476"
                                 y3="-0.814695"
                                 z3="0.175784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.859882"
                                 y3="-2.304396"
                                 z3="-0.258697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.373243"
                                 y3="-0.660957"
                                 z3="1.306088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.042703"
                                 y3="-0.369547"
                                 z3="0.882288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.341781"
                                 y3="0.059299"
                                 z3="-1.014773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.959043"
                                 y3="-2.58045"
                                 z3="-1.305623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.966668"
                                 y3="1.850257"
                                 z3="-0.317343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.562117"
                                 y3="0.122191"
                                 z3="0.436131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.925686"
                                 y3="-0.323025"
                                 z3="-0.151101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.120853"
                                 y3="-2.600784"
                                 z3="-0.673821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.054689"
                                 y3="-2.903685"
                                 z3="0.64963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.357335"
                                 y3="0.369164"
                                 z3="1.702884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.099789"
                                 y3="-1.365795"
                                 z3="2.111266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.777433"
                                 y3="-2.019558"
                                 z3="-2.239828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.959904"
                                 y3="-2.316268"
                                 z3="-0.919109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.977175"
                                 y3="-3.65438"
                                 z3="-1.562474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.028372"
                                 y3="-1.88137"
                                 z3="0.696392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.291649"
                                 y3="1.273907"
                                 z3="1.164337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.535528"
                                 y3="1.977002"
                                 z3="-1.803288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.366573"
                                 y3="-1.105981"
                                 z3="0.496739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.717953"
                                 y3="-0.801798"
                                 z3="-1.128651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.565018"
                                 y3="1.470217"
                                 z3="-0.995028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.198167"
                                 y3="1.184766"
                                 z3="0.535785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.12069999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.833580 0.000000 4.651388 4.649527 0.000000 5.561252 3.382505 5.037867 0.000000 4.460072 3.032038 5.862340 2.325199 0.000000 2.314933 4.090231 2.337714 4.717364 4.605792 0.000000 4.102797 2.313821 2.339164 3.525946 3.973928 2.364254 0.000000 8.033912 4.774142 7.670268 2.883315 3.774471 7.448972 5.889188 0.000000 2.453161 2.452431 4.221204 3.684579 2.569610 2.504187 2.506912 5.889258 0.000000 2.921944 2.899084 5.542070 4.830534 3.132408 3.734508 3.740719 6.518809 1.555275 0.000000 3.076245 3.197229 4.944783 2.823968 1.453036 3.345312 3.379498 5.018935 1.604752 2.582642 0.000000 1.259355 3.748595 3.655039 4.599602 3.807537 1.404923 2.846987 7.136759 1.534359 2.538612 2.470085 0.000000 3.754160 1.258408 3.654525 3.250378 2.942708 2.839470 1.406190 5.327685 1.533765 2.535180 2.533065 2.583773 0.000000 3.434467 3.391615 5.669226 6.011949 4.575896 4.049674 4.064773 7.683833 2.600198 1.542860 3.993125 3.111599 3.109407 0.000000 3.644288 3.632590 1.254587 4.298193 4.756157 1.410706 1.403441 6.952330 2.968523 4.299948 3.796960 2.524366 2.516783 4.539595 0.000000 5.498216 3.123147 5.836901 1.266203 1.393507 5.116306 3.987940 2.541725 3.457160 4.252197 2.482199 4.652443 3.246798 5.547870 4.905489 0.000000 6.873692 3.831024 7.183456 2.479622 2.484897 6.579862 5.203281 1.461354 4.718249 5.180644 3.854536 6.057370 4.370741 6.407724 6.282566 1.549962 0.000000 3.951475 2.607071 6.164219 4.619655 2.774416 4.584112 4.097380 5.844904 2.163306 1.105448 2.783284 3.475754 2.721455 2.173834 4.929156 3.821825 4.465219 0.000000 2.631511 3.932912 6.169488 5.355099 3.422147 4.100549 4.591287 7.055287 2.162854 1.105511 2.738568 2.729864 3.472427 2.178383 4.936264 4.720464 5.666137 1.795876 0.000000 3.340759 3.640674 4.408016 2.398103 2.066621 3.092104 3.221289 4.995377 2.229777 3.532328 1.104015 2.641827 2.823196 4.808009 3.417007 2.554745 4.080382 3.811199 3.716812 0.000000 2.785357 4.136841 5.670687 3.776234 2.112538 3.767939 4.315509 5.790631 2.186614 2.723722 1.104484 2.663300 3.463812 4.170049 4.528948 3.329149 4.565431 3.046694 2.415430 1.800886 0.000000 4.152816 2.869645 5.370046 5.906936 4.791760 4.180143 3.655203 7.472008 2.886395 2.201798 4.364027 3.541259 2.807759 1.104682 4.325185 5.529877 6.306075 2.528575 3.106929 5.080178 4.783659 0.000000 2.919934 4.109696 5.367685 6.498304 5.195924 3.635174 4.195209 8.454874 2.883230 2.201449 4.336061 2.806423 3.536529 1.104947 4.325340 6.186717 7.209314 3.103575 2.536897 5.009038 4.410022 1.797379 0.000000 4.210392 4.169679 6.765626 6.846264 5.192993 5.114007 5.129669 8.255803 3.546533 2.184178 4.765888 4.095275 4.094619 1.104366 5.643712 6.233945 6.923415 2.510277 2.511559 5.683432 4.800808 1.780828 1.780511 0.000000 4.846243 3.371478 6.717850 3.226741 1.021230 5.322660 4.716282 4.030536 3.026324 3.071345 2.144899 4.346702 3.508833 4.516222 5.559950 2.089706 2.597399 2.456353 3.248474 2.978304 2.446859 4.808809 5.261357 4.928534 0.000000 2.519246 5.111182 2.528135 5.542775 5.483802 1.025473 3.279664 8.343911 3.430987 4.554423 4.146712 2.083353 3.863355 4.767873 2.069572 6.010266 7.508028 5.480622 4.766674 3.797851 4.400744 4.972736 4.164151 5.783714 6.203013 0.000000 5.126499 2.517447 2.539434 3.665910 4.523646 3.283735 1.025160 5.758279 3.429093 4.563041 4.177668 3.871716 2.082517 4.800463 2.066945 4.248614 5.284153 4.760531 5.487025 3.959241 5.186680 4.207778 5.009146 5.817972 5.263936 4.110638 0.000000 7.115942 4.600125 8.003377 3.254861 2.670260 7.151432 6.032846 2.106277 5.140355 5.415045 4.098753 6.462956 5.080467 6.740623 7.036478 2.183608 1.107745 4.650891 5.713598 4.439013 4.569426 6.787654 7.559543 7.139877 2.471492 8.047231 6.231011 0.000000 6.975225 3.335990 7.263878 3.097391 2.802686 6.677501 5.103380 2.102020 4.659751 4.896038 4.139429 6.116851 4.151614 5.951740 6.325072 2.153661 1.108142 4.047511 5.509838 4.547801 4.889403 5.737328 6.850642 6.384349 2.711261 7.661648 5.125326 1.776268 0.000000 8.118698 4.523761 7.183315 2.807074 4.138215 7.253564 5.480695 1.025949 5.907561 6.649769 5.235266 7.111331 5.105659 7.685555 6.577736 2.806601 2.082469 6.035464 7.308695 5.118168 6.134354 7.345390 8.424232 8.329693 4.530851 8.150374 5.188996 2.983546 2.428462 0.000000 8.252489 5.485807 7.908105 2.987162 4.070637 7.687544 6.326704 1.025926 6.290732 7.036008 5.223021 7.413916 5.861905 8.294172 7.246073 2.843899 2.089127 6.447686 7.471720 5.045888 5.914471 8.162765 8.996004 8.905367 4.413001 8.513519 6.242929 2.437333 2.984596 1.680997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6800906 0.3285820 0.2786274</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= 193 193 193 193 194 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7782 LenP2D= 25903.</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= 198 RedAO= T EigKep= 2.35D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-869.749002554270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.861842578277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112840024008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.079861830604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218019252326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.023911769275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.055950061329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.148897068497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.124985299222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.235723345558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086826277061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.242651109373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006927763815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243229575541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000578466168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243262890310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033314769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243268861077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005970767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243557320013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288458936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243557472857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243557828943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558215040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000386097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558242199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558242928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558243465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558243521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.243558243545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-870.243558244</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.669940968173e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.634969564421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597811081959e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.09390058e-01 -1.28784392e+00 -1.71712728e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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">0.022701892 -0.040578965 0.057246113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054270970 -0.024754469 -0.039280626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032531469 0.056922099 -0.017988454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011361042 0.064469577 0.019551567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007423836 0.010227559 0.003542865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011226562 -0.000367250 -0.009391200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007042300 -0.002608115 0.012815985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003391114 -0.008534363 -0.002263872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686310 -0.000268054 -0.001149880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006700305 -0.011270647 0.005521506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010188145 0.000397550 0.016157493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011371056 0.043407602 -0.049134144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049943357 0.032086229 0.026100420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005438690 -0.005614871 -0.006649740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027943614 -0.049375826 0.015062870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429119 -0.065172202 -0.011288848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013701246 -0.004374328 -0.010170223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379170 0.002385219 -0.000257321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158812 0.004224828 -0.001307091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005045634 -0.009544454 -0.006813156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002022296 0.004069119 -0.006417768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846319 0.003301486 -0.003977884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003893963 0.002130450 0.003187855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109581 -0.003573894 -0.000559301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005605122 -0.003537754 -0.001935227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006852988 -0.002207532 -0.004165402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991589 -0.004741683 0.006645112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195623 0.003792594 -0.001276741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282568 0.001874834 0.006513157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002477506 0.006281336 -0.007669715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313250 0.000953923 0.009351650</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065172202</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020427337</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262565280301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262627205249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061924948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786158643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158953394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262783318617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002840025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786925029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003606412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786919124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786957841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786962686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786963463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786963536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262786963533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-870.262786964</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.663670895458e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.625405661151e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.593491846948e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.781236 -18.778945 -18.778472 -18.749751 -14.078402 -14.075160 -14.047245 -13.979636 -10.075538 -10.048142 -10.045646 -10.010495 -9.971126 -9.968542 -9.942558 -9.921991 -9.897919 -1.017718 -0.991754 -0.988865 -0.962806 -0.903629 -0.867463 -0.866555 -0.809449 -0.773220 -0.693590 -0.667444 -0.639600 -0.619052 -0.613568 -0.588002 -0.552969 -0.538679 -0.527327 -0.485667 -0.472381 -0.461007 -0.457530 -0.431693 -0.424710 -0.411989 -0.410841 -0.406766 -0.400528 -0.392309 -0.387144 -0.376899 -0.372592 -0.367544 -0.355011 -0.351570 -0.331128 -0.323181 -0.316442 -0.313953 -0.274934 -0.270145 -0.268486 -0.261967 -0.235248 -0.230512 -0.222359 -0.186951 -0.102711 -0.069735 -0.037895 -0.011118 0.031172 0.039794 0.057747 0.063472 0.072695 0.087009 0.098260 0.106539 0.115796 0.123211 0.125408 0.127969 0.129016 0.135951 0.140057 0.148140 0.154431 0.162162 0.168165 0.171507 0.181220 0.186499 0.189675 0.194278 0.205164 0.220274 0.222743 0.232593 0.241264 0.266642 0.272568 0.278529 0.282949 0.287020 0.307626 0.308990 0.311271 0.322238 0.339245 0.358728 0.361092 0.369375 0.377419 0.382253 0.398386 0.409453 0.414000 0.418023 0.444365 0.446838 0.455324 0.471065 0.482128 0.491301 0.503957 0.508183 0.516863 0.520647 0.546485 0.552634 0.561887 0.580787 0.592702 0.624091 0.627790 0.642529 0.658727 0.678050 0.682548 0.708259 0.749518 0.754956 0.766852 0.787799 0.802768 0.807189 0.820868 0.826886 0.839521 0.848757 0.869732 0.870683 0.873766 0.904724 0.912420 0.925109 0.955931 0.956196 0.967131 0.975024 0.980244 1.012441 1.034834 1.046046 1.070251 1.093731 1.111595 1.134010 1.144771 1.170380 1.200543 1.209930 1.214033 1.265989 1.347424 1.373093 1.407917 1.431310 1.544034 1.613809 1.699869 1.730859 1.773055 22.305987 22.394093 22.417748 22.477054 22.560150 22.592008 22.596778 22.636785 22.650021 31.424955 31.449025 31.459225 31.489594 41.501036 41.532379 41.549677 41.570592</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116818 29.117433 29.116625 29.117481 22.043192 22.042817 22.045366 22.049796 15.959088 15.956111 15.956183 15.957450 15.957717 15.956249 15.957765 15.957693 15.956974 2.285582 2.555731 2.577188 2.453772 2.350494 2.161880 2.147035 1.823902 1.588454 1.440970 1.721812 1.836025 1.834282 1.614491 1.373713 1.621829 1.441699 1.531266 1.463240 1.396607 1.173835 1.438571 1.474218 1.420101 2.446774 1.407384 1.440997 1.634572 2.410231 1.682777 1.334838 1.466522 1.682836 1.866799 1.860019 1.362959 1.365126 1.127343 1.474228 2.094964 2.237205 2.396729 2.256707 2.173520 2.406559 2.324315 1.738686 2.243068 2.224637 2.114642 2.334243 1.288540 1.432585 1.286782 1.452198 1.477030 1.261375 1.481026 1.639609 1.811695 1.545165 1.481176 1.359152 1.962740 1.616486 1.891252 1.420965 1.181608 1.533241 1.359746 1.321750 1.430196 1.522826 1.668748 1.462501 1.329281 1.867156 1.730380 1.919506 1.768722 1.562603 1.788925 1.300642 1.737994 2.503127 1.542204 1.545555 1.513379 1.540402 2.116718 2.032231 2.152322 2.425559 1.621439 2.388521 2.015597 2.511343 2.351608 2.635025 2.654547 3.174157 2.617706 2.538216 3.004576 2.341831 2.306640 2.559520 2.083041 2.198239 2.264246 2.347678 2.101946 2.288729 2.237752 2.481257 2.119421 2.073614 2.348914 2.298204 2.441449 2.618841 2.569507 2.638514 2.767650 2.479183 2.729178 2.758644 2.786154 2.881209 2.918167 2.573484 2.734073 2.622782 2.756995 2.828131 2.894777 2.829282 3.277945 2.886752 2.875913 2.709098 2.990385 2.956273 2.827905 2.931108 2.662992 2.669777 2.620326 2.771024 2.773682 2.822195 2.902198 2.930802 2.844842 2.939878 3.361785 3.078784 3.424565 3.750291 3.841674 5.110412 5.160726 5.120843 5.295594 57.400635 57.403340 57.408952 57.399075 57.408856 57.389142 57.397117 57.396243 57.377695 80.074253 80.073789 80.075404 80.073612 105.846419 105.841705 105.842478 105.841194</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.663670895458D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3629.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T10:59:37.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.179204 -0.198477 -0.183915 -0.234379 -0.346744 -0.401170 -0.403291 -0.504023 0.100188 -0.411566 -0.469933 0.149897 0.189067 -0.720546 0.162346 0.222118 -0.541710 0.219556 0.241003 0.269481 0.262247 0.238388 0.236958 0.232157 0.302010 0.363471 0.362579 0.236816 0.254950 0.278627 0.273102</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="59">-14.07516 -14.04725 -13.97964 -10.07554 -10.04814 -10.04565 -10.01050 -9.97113 -9.96854 -9.94256 -9.92199 -9.89792 -1.01772 -0.99175 -0.98886 -0.96281 -0.90363 -0.86746 -0.86655 -0.80945 -0.77322 -0.69359 -0.66744 -0.63960 -0.61905 -0.61357 -0.58800 -0.55297 -0.53868 -0.52733 -0.48567 -0.47238 -0.46101 -0.45753 -0.43169 -0.42471 -0.41199 -0.41084 -0.40677 -0.40053 -0.39231 -0.38714 -0.37690 -0.37259 -0.36754 -0.35501 -0.35157 -0.33113 -0.32318 -0.31644 -0.31395 -0.27493 -0.27015 -0.26849 -0.26197 -0.23525 -0.23051 -0.22236 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.10271 -0.06974 -0.03790 -0.01112 0.03117 0.03979 0.05775 0.06347 0.07269 0.08701 0.09826 0.10654 0.11580 0.12321 0.12541 0.12797 0.12902 0.13595 0.14006 0.14814 0.15443 0.16216 0.16817 0.17151 0.18122 0.18650 0.18967 0.19428 0.20516 0.22027 0.22274 0.23259 0.24126 0.26664 0.27257 0.27853 0.28295 0.28702 0.30763 0.30899 0.31127 0.32224 0.33925 0.35873 0.36109 0.36938 0.37742 0.38225 0.39839 0.40945 0.41400 0.41802 0.44436 0.44684 0.45532 0.47107 0.48213 0.49130 0.50396 0.50818 0.51686 0.52065 0.54648 0.55263 0.56189 0.58079 0.59270 0.62409 0.62779 0.64253 0.65873 0.67805 0.68255 0.70826 0.74952 0.75496 0.76685 0.78780 0.80277 0.80719 0.82087 0.82689 0.83952 0.84876 0.86973 0.87068 0.87377 0.90472 0.91242 0.92511 0.95593 0.95620 0.96713 0.97502 0.98024 1.01244 1.03483 1.04605 1.07025 1.09373 1.11160 1.13401 1.14477 1.17038 1.20054 1.20993 1.21403 1.26599 1.34742 1.37309 1.40792 1.43131 1.54403 1.61381 1.69987 1.73086 1.77305 22.30599 22.39409 22.41775 22.47705 22.56015 22.59201 22.59678 22.63678 22.65002 31.42495 31.44903 31.45922 31.48959 41.50104 41.53238 41.54968 41.57059</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.78124 -18.77895 -18.77847 -18.74975 -14.07840 -14.07516 -14.04725 -13.97964 -10.07554 -10.04814 -10.04565 -10.01050 -9.97113 -9.96854 -9.94256 -9.92199 -9.89792 -1.01772 -0.99175 -0.98886 -0.96281 -0.90363 -0.86746 -0.86655 -0.80945 -0.77322 -0.69359 -0.66744 -0.63960 -0.61905 -0.61357 -0.58800 -0.55297 -0.53868 -0.52733 -0.48567 -0.47238 -0.46101 -0.45753 -0.43169 -0.42471 -0.41199 -0.41084 -0.40677 -0.40053 -0.39231 -0.38714 -0.37690 -0.37259 -0.36754 -0.35501 -0.35157 -0.33113 -0.32318 -0.31644 -0.31395 -0.27493 -0.27015 -0.26849 -0.26197 -0.23525 -0.23051 -0.22236 -0.18695 -0.10271 -0.06974 -0.03790 -0.01112 0.03117 0.03979 0.05775 0.06347 0.07269 0.08701 0.09826 0.10654 0.11580 0.12321 0.12541 0.12797 0.12902 0.13595 0.14006 0.14814 0.15443 0.16216 0.16817 0.17151 0.18122 0.18650 0.18967 0.19428 0.20516 0.22027 0.22274 0.23259 0.24126 0.26664 0.27257 0.27853 0.28295 0.28702 0.30763 0.30899 0.31127 0.32224 0.33925 0.35873 0.36109 0.36938 0.37742 0.38225 0.39839 0.40945 0.41400 0.41802 0.44436 0.44684 0.45532 0.47107 0.48213 0.49130 0.50396 0.50818 0.51686 0.52065 0.54648 0.55263 0.56189 0.58079 0.59270 0.62409 0.62779 0.64253 0.65873 0.67805 0.68255 0.70826 0.74952 0.75496 0.76685 0.78780 0.80277 0.80719 0.82087 0.82689 0.83952 0.84876 0.86973 0.87068 0.87377 0.90472 0.91242 0.92511 0.95593 0.95620 0.96713 0.97502 0.98024 1.01244 1.03483 1.04605 1.07025 1.09373 1.11160 1.13401 1.14477 1.17038 1.20054 1.20993 1.21403 1.26599 1.34742 1.37309 1.40792 1.43131 1.54403 1.61381 1.69987 1.73086 1.77305 22.30599 22.39409 22.41775 22.47705 22.56015 22.59201 22.59678 22.63678 22.65002 31.42495 31.44903 31.45922 31.48959 41.50104 41.53238 41.54968 41.57059</array>
                        <matrix cols="198"
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                                dictRef="g:orbitalcoeff"
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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">15  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">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13254 0.85912 0.97618 0.86188 1.15108 1.18783 1.03223 0.35411 0.36370 0.29698 1.13253 0.85913 0.97416 0.86897 1.02613 1.25783 1.08950 0.29659 0.41950 0.29913 1.13255 0.85915 0.97874 0.85030 1.15646 1.03458 1.18220 0.38158 0.23577 0.40653 1.13251 0.85919 0.97168 0.86507 1.25295 1.05729 1.06866 0.42187 0.24014 0.40209 1.15915 0.83116 0.82236 0.70560 0.97592 0.98168 1.15928 0.15216 0.12445 0.42722 1.15918 0.83106 0.83284 0.71841 1.06226 0.99683 1.06537 0.31360 0.08799 0.30395 1.15917 0.83104 0.83148 0.72499 1.05228 1.00798 1.06732 0.25075 0.12881 0.30900 1.15931 0.83118 0.83928 0.73646 1.10566 0.97010 1.00135 0.43644 0.21233 0.22803 1.17434 0.81386 0.72767 0.55681 0.85118 0.89551 0.85319 -0.01102 0.03814 -0.00425 1.17429 0.81422 0.72328 0.65423 0.91440 0.82880 0.91642 0.14536 0.10761 0.11289 1.17432 0.81413 0.72924 0.67435 0.76867 0.98976 0.87001 0.03587 0.27711 0.13196 1.17455 0.81393 0.79050 0.27374 0.85226 0.81974 0.80229 0.13746 0.06624 0.12413 1.17455 0.81392 0.79057 0.27152 0.78798 0.83389 0.85071 0.10351 0.07268 0.11458 1.17422 0.81435 0.72186 0.70794 0.89102 0.92617 0.89617 0.17507 0.22496 0.17924 1.17446 0.81444 0.79645 0.12786 0.82521 0.86187 0.81667 0.16505 0.07458 0.18201 1.17462 0.81405 0.79874 0.24619 0.88352 0.83996 0.73303 0.07951 0.05259 0.13771 1.17428 0.81425 0.72794 0.65594 0.83833 0.86795 0.94529 0.12285 0.13605 0.24343 0.51120 0.26880 0.51048 0.26370 0.50659 0.22136 0.51009 0.21810 0.51026 0.25466 0.51035 0.25838 0.50992 0.26571 0.49560 0.19496 0.48007 0.15151 0.47923 0.15135 0.51119 0.26294 0.50792 0.23172 0.49964 0.21184 0.50162 0.22198</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.215661 -0.223464 -0.217858 -0.271453 -0.338977 -0.371485 -0.362833 -0.520157 0.104588 -0.391505 -0.465411 0.145156 0.186090 -0.710996 0.161394 0.240078 -0.526322 0.220003 0.225820 0.272046 0.271808 0.235086 0.231265 0.224364 0.309436 0.368422 0.369411 0.225869 0.260364 0.288518 0.276402</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">-1.37246796e-01 -1.26391630e+00 2.97523762e-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">-0.3488 -3.2126 0.7562</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3187</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8061 -104.6426 -102.6007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6350 -7.6982 -0.2532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1230 1.0405 3.0824 1.6350 -7.6982 -0.2532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.2935 -36.1349 8.2372 -38.7283 7.0993 26.5412 -2.5154 22.5193 -2.0200 25.9153</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3815.1001 -1462.1789 -694.5621 -3.3288 -189.0404 -73.7710 26.0989 -37.6587 8.0946 -809.9695 -685.0264 -321.7627 61.5511 9.8359 30.4164</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">-870.262787</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.347E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.022E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0653313,0.7736152,2.2917161,1.2155993,-5.7233915,-0.1882417</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1372468 -1.2639163 0.2975238</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.64422165"
                        y3="-1.09752448"
                        z3="1.71547341">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008148 -0.000008342 0.000006282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011337 -0.000007323 -0.000012063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016848 0.000051359 0.000008630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003741 0.000041580 0.000006329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029205 -0.000024920 0.000037096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027839 0.000004478 -0.000012022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016332 -0.000018615 0.000027530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017205 0.000002032 0.000006870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000041906 -0.000044836 -0.000024635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015087 0.000022472 0.000012807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000042866 -0.000003467 0.000034402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000746 0.000019002 -0.000009999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005754 0.000073778 0.000006838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020084 -0.000017595 -0.000022650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021243 -0.000078943 -0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000867 -0.000021799 -0.000022705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036038 -0.000007318 -0.000007972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002124 -0.000008481 -0.000009751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001883 0.000000191 -0.000003833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000892 0.000009488 -0.000004814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000045 -0.000006095 -0.000018403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000540 0.000010027 0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000708 0.000008557 0.000000438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002389 0.000006550 -0.000002366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016672 -0.000001673 -0.000018633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003671 -0.000008458 0.000014623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008506 0.000003108 0.000003520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008812 0.000004637 0.000008068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017840 0.000006360 -0.000004459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002051 0.000001400 0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008553 -0.000007154 -0.000004711</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.50186047"
                        y3="-0.31579808"
                        z3="-1.86985256"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.43210245"
                        y3="3.00600803"
                        z3="-0.46430458"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.21483069"
                        y3="1.33588885"
                        z3="0.53410265"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.72507003"
                        y3="-0.91665131"
                        z3="0.83865041"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.48491578"
                        y3="0.93928816"
                        z3="0.62692795"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.91329671"
                        y3="1.34173406"
                        z3="-1.09288176"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.89809876"
                        y3="0.75064089"
                        z3="-0.34399922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75547581"
                        y3="-0.81469528"
                        z3="0.17578351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85988192"
                        y3="-2.304396"
                        z3="-0.25869664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.37324307"
                        y3="-0.66095661"
                        z3="1.30608767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04270299"
                        y3="-0.36954691"
                        z3="0.88228764"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.3417808"
                        y3="0.05929939"
                        z3="-1.01477267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95904302"
                        y3="-2.58045046"
                        z3="-1.30562323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9666682"
                        y3="1.85025661"
                        z3="-0.317343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.56211655"
                        y3="0.12219053"
                        z3="0.43613117"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.92568625"
                        y3="-0.32302494"
                        z3="-0.15110112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.12085301"
                        y3="-2.60078356"
                        z3="-0.67382098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0546888"
                        y3="-2.90368463"
                        z3="0.64962993"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.35733451"
                        y3="0.36916429"
                        z3="1.70288369"/>
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                        id="a21"
                        x3="-0.09978884"
                        y3="-1.36579498"
                        z3="2.11126553"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.77743347"
                        y3="-2.01955842"
                        z3="-2.23982845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.95990403"
                        y3="-2.31626776"
                        z3="-0.91910937"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97717501"
                        y3="-3.65437979"
                        z3="-1.56247388"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.02837237"
                        y3="-1.88136975"
                        z3="0.69639205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2916487"
                        y3="1.27390702"
                        z3="1.16433657"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53552769"
                        y3="1.97700211"
                        z3="-1.80328822"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.36657335"
                        y3="-1.105981"
                        z3="0.49673887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.71795293"
                        y3="-0.80179802"
                        z3="-1.1286506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5650178"
                        y3="1.47021738"
                        z3="-0.99502836"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1981674"
                        y3="1.18476566"
                        z3="0.53578458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.12069999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257285</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.64422"
                        y3="-1.09752"
                        z3="1.71547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.50186"
                        y3="-0.3158"
                        z3="-1.86985"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4321"
                        y3="3.00601"
                        z3="-0.46431"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.21483"
                        y3="1.33589"
                        z3="0.5341"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.72507"
                        y3="-0.91665"
                        z3="0.83865"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.48492"
                        y3="0.93929"
                        z3="0.62693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.9133"
                        y3="1.34173"
                        z3="-1.09288"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.8981"
                        y3="0.75064"
                        z3="-0.3440"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75548"
                        y3="-0.8147"
                        z3="0.17578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85988"
                        y3="-2.3044"
                        z3="-0.2587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.37324"
                        y3="-0.66096"
                        z3="1.30609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0427"
                        y3="-0.36955"
                        z3="0.88229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.34178"
                        y3="0.0593"
                        z3="-1.01477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95904"
                        y3="-2.58045"
                        z3="-1.30562"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96667"
                        y3="1.85026"
                        z3="-0.31734"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.56212"
                        y3="0.12219"
                        z3="0.43613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.92569"
                        y3="-0.32303"
                        z3="-0.1511"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.12085"
                        y3="-2.60078"
                        z3="-0.67382"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.05469"
                        y3="-2.90369"
                        z3="0.64963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.35734"
                        y3="0.36916"
                        z3="1.70288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.09979"
                        y3="-1.3658"
                        z3="2.11127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.77743"
                        y3="-2.01956"
                        z3="-2.23983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9599"
                        y3="-2.31627"
                        z3="-0.91911"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97718"
                        y3="-3.65438"
                        z3="-1.56247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.02837"
                        y3="-1.88137"
                        z3="0.69639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29165"
                        y3="1.27391"
                        z3="1.16434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53553"
                        y3="1.9770"
                        z3="-1.80329"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.36657"
                        y3="-1.10598"
                        z3="0.49674"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.71795"
                        y3="-0.8018"
                        z3="-1.12865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.56502"
                        y3="1.47022"
                        z3="-0.99503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.19817"
                        y3="1.18477"
                        z3="0.53579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C9H14N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.12069999999989</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/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/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-8437.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=000257285-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">000257285</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 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="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000137 0.000041 0.038310 0.012484</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">-3.134445e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1295.2839244877</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.644222"
                                 y3="-1.097524"
                                 z3="1.715473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.50186"
                                 y3="-0.315798"
                                 z3="-1.869853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.432102"
                                 y3="3.006008"
                                 z3="-0.464305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.214831"
                                 y3="1.335889"
                                 z3="0.534103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.72507"
                                 y3="-0.916651"
                                 z3="0.83865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.484916"
                                 y3="0.939288"
                                 z3="0.626928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.913297"
                                 y3="1.341734"
                                 z3="-1.092882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.898099"
                                 y3="0.750641"
                                 z3="-0.343999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.755476"
                                 y3="-0.814695"
                                 z3="0.175784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.859882"
                                 y3="-2.304396"
                                 z3="-0.258697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.373243"
                                 y3="-0.660957"
                                 z3="1.306088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.042703"
                                 y3="-0.369547"
                                 z3="0.882288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.341781"
                                 y3="0.059299"
                                 z3="-1.014773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.959043"
                                 y3="-2.58045"
                                 z3="-1.305623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.966668"
                                 y3="1.850257"
                                 z3="-0.317343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.562117"
                                 y3="0.122191"
                                 z3="0.436131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.925686"
                                 y3="-0.323025"
                                 z3="-0.151101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.120853"
                                 y3="-2.600784"
                                 z3="-0.673821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.054689"
                                 y3="-2.903685"
                                 z3="0.64963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.357335"
                                 y3="0.369164"
                                 z3="1.702884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.099789"
                                 y3="-1.365795"
                                 z3="2.111266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.777433"
                                 y3="-2.019558"
                                 z3="-2.239828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.959904"
                                 y3="-2.316268"
                                 z3="-0.919109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.977175"
                                 y3="-3.65438"
                                 z3="-1.562474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.028372"
                                 y3="-1.88137"
                                 z3="0.696392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.291649"
                                 y3="1.273907"
                                 z3="1.164337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.535528"
                                 y3="1.977002"
                                 z3="-1.803288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.366573"
                                 y3="-1.105981"
                                 z3="0.496739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.717953"
                                 y3="-0.801798"
                                 z3="-1.128651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.565018"
                                 y3="1.470217"
                                 z3="-0.995028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.198167"
                                 y3="1.184766"
                                 z3="0.535785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.12069999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.833579 0.000000 4.651387 4.649526 0.000000 5.561253 3.382506 5.037867 0.000000 4.460072 3.032038 5.862339 2.325199 0.000000 2.314932 4.090231 2.337715 4.717365 4.605792 0.000000 4.102796 2.313821 2.339163 3.525947 3.973927 2.364254 0.000000 8.033912 4.774143 7.670267 2.883315 3.774471 7.448973 5.889188 0.000000 2.453160 2.452432 4.221204 3.684580 2.569610 2.504186 2.506912 5.889258 0.000000 2.921944 2.899084 5.542070 4.830535 3.132409 3.734508 3.740719 6.518809 1.555276 0.000000 3.076245 3.197230 4.944784 2.823969 1.453036 3.345312 3.379499 5.018936 1.604752 2.582642 0.000000 1.259354 3.748596 3.655040 4.599602 3.807537 1.404924 2.846987 7.136759 1.534359 2.538612 2.470085 0.000000 3.754160 1.258408 3.654525 3.250379 2.942708 2.839470 1.406190 5.327686 1.533765 2.535179 2.533066 2.583773 0.000000 3.434467 3.391614 5.669225 6.011949 4.575896 4.049673 4.064772 7.683833 2.600198 1.542859 3.993125 3.111599 3.109406 0.000000 3.644288 3.632590 1.254586 4.298194 4.756157 1.410707 1.403441 6.952330 2.968523 4.299948 3.796960 2.524366 2.516783 4.539595 0.000000 5.498217 3.123148 5.836901 1.266203 1.393507 5.116307 3.987940 2.541725 3.457161 4.252198 2.482200 4.652443 3.246799 5.547870 4.905490 0.000000 6.873692 3.831024 7.183455 2.479622 2.484896 6.579862 5.203281 1.461354 4.718249 5.180644 3.854536 6.057369 4.370741 6.407724 6.282565 1.549961 0.000000 3.951475 2.607071 6.164219 4.619656 2.774416 4.584113 4.097380 5.844905 2.163307 1.105448 2.783284 3.475754 2.721456 2.173834 4.929157 3.821826 4.465219 0.000000 2.631512 3.932912 6.169489 5.355100 3.422147 4.100549 4.591288 7.055288 2.162854 1.105511 2.738568 2.729864 3.472427 2.178383 4.936264 4.720465 5.666137 1.795876 0.000000 3.340760 3.640674 4.408017 2.398103 2.066620 3.092105 3.221289 4.995377 2.229777 3.532328 1.104015 2.641828 2.823197 4.808008 3.417008 2.554745 4.080382 3.811199 3.716813 0.000000 2.785358 4.136842 5.670688 3.776234 2.112539 3.767939 4.315509 5.790631 2.186614 2.723723 1.104484 2.663300 3.463812 4.170049 4.528949 3.329150 4.565431 3.046695 2.415431 1.800885 0.000000 4.152815 2.869644 5.370045 5.906936 4.791759 4.180143 3.655202 7.472008 2.886394 2.201798 4.364026 3.541259 2.807758 1.104681 4.325185 5.529877 6.306074 2.528575 3.106929 5.080178 4.783658 0.000000 2.919934 4.109696 5.367685 6.498304 5.195924 3.635174 4.195209 8.454874 2.883230 2.201449 4.336061 2.806423 3.536529 1.104947 4.325341 6.186718 7.209314 3.103575 2.536897 5.009039 4.410022 1.797380 0.000000 4.210392 4.169679 6.765627 6.846264 5.192993 5.114007 5.129669 8.255803 3.546534 2.184178 4.765889 4.095276 4.094619 1.104367 5.643712 6.233946 6.923414 2.510277 2.511559 5.683433 4.800809 1.780828 1.780511 0.000000 4.846243 3.371479 6.717850 3.226741 1.021231 5.322660 4.716282 4.030537 3.026324 3.071345 2.144898 4.346702 3.508833 4.516221 5.559950 2.089707 2.597399 2.456353 3.248473 2.978304 2.446859 4.808808 5.261357 4.928534 0.000000 2.519245 5.111182 2.528136 5.542775 5.483802 1.025474 3.279664 8.343911 3.430987 4.554423 4.146713 2.083353 3.863355 4.767873 2.069572 6.010267 7.508029 5.480623 4.766675 3.797852 4.400745 4.972736 4.164152 5.783714 6.203013 0.000000 5.126498 2.517446 2.539433 3.665910 4.523645 3.283735 1.025159 5.758280 3.429092 4.563040 4.177668 3.871716 2.082517 4.800462 2.066944 4.248615 5.284153 4.760531 5.487025 3.959241 5.186680 4.207777 5.009146 5.817972 5.263936 4.110638 0.000000 7.115942 4.600125 8.003377 3.254861 2.670260 7.151432 6.032846 2.106278 5.140355 5.415045 4.098753 6.462956 5.080467 6.740622 7.036477 2.183607 1.107745 4.650891 5.713598 4.439012 4.569425 6.787653 7.559543 7.139876 2.471492 8.047230 6.231011 0.000000 6.975225 3.335990 7.263878 3.097391 2.802686 6.677501 5.103380 2.102021 4.659751 4.896039 4.139429 6.116852 4.151614 5.951740 6.325072 2.153661 1.108143 4.047512 5.509839 4.547801 4.889403 5.737327 6.850642 6.384349 2.711262 7.661649 5.125326 1.776268 0.000000 8.118698 4.523762 7.183315 2.807074 4.138214 7.253564 5.480695 1.025949 5.907561 6.649769 5.235266 7.111331 5.105659 7.685554 6.577736 2.806600 2.082469 6.035464 7.308695 5.118168 6.134354 7.345389 8.424232 8.329693 4.530851 8.150375 5.188997 2.983546 2.428462 0.000000 8.252489 5.485808 7.908104 2.987162 4.070637 7.687544 6.326704 1.025927 6.290732 7.036008 5.223021 7.413916 5.861905 8.294172 7.246072 2.843898 2.089128 6.447686 7.471720 5.045888 5.914470 8.162764 8.996003 8.905367 4.413002 8.513519 6.242929 2.437334 2.984597 1.680996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.756228"
                                 y3="-1.08352"
                                 z3="-1.630864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.473669"
                                 y3="-0.172225"
                                 z3="1.847756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.365218"
                                 y3="3.149098"
                                 z3="0.257906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.203557"
                                 y3="1.248652"
                                 z3="-0.687976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.630522"
                                 y3="-1.000365"
                                 z3="-0.829767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.508061"
                                 y3="1.015873"
                                 z3="-0.687534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.895325"
                                 y3="1.478142"
                                 z3="0.978325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.878813"
                                 y3="0.628682"
                                 z3="0.190744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.833734"
                                 y3="-0.764224"
                                 z3="-0.140876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.982936"
                                 y3="-2.21603"
                                 z3="0.396601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.280954"
                                 y3="-0.728774"
                                 z3="-1.294758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.116062"
                                 y3="-0.322405"
                                 z3="-0.858294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.370288"
                                 y3="0.173649"
                                 z3="0.980751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.073727"
                                 y3="-2.380191"
                                 z3="1.475323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.942892"
                                 y3="1.97002"
                                 z3="0.184407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.509822"
                                 y3="0.032786"
                                 z3="-0.511504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.866474"
                                 y3="-0.419997"
                                 z3="0.085875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.006463"
                                 y3="-2.518426"
                                 z3="0.817399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.213433"
                                 y3="-2.8686"
                                 z3="-0.465477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.294505"
                                 y3="0.271726"
                                 z3="-1.761304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.030123"
                                 y3="-1.476701"
                                 z3="-2.045571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.857333"
                                 y3="-1.76366"
                                 z3="2.366044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.070966"
                                 y3="-2.107226"
                                 z3="1.085564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.125121"
                                 y3="-3.432709"
                                 z3="1.805764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.902255"
                                 y3="-1.963387"
                                 z3="-0.625652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.311335"
                                 y3="1.341773"
                                 z3="-1.235382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.483996"
                                 y3="2.146479"
                                 z3="1.637934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.269063"
                                 y3="-1.260741"
                                 z3="-0.512599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.658232"
                                 y3="-0.823065"
                                 z3="1.09689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.58179"
                                 y3="1.402577"
                                 z3="0.795256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.179369"
                                 y3="0.990597"
                                 z3="-0.720963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.12069999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O4/c1-2-9(4-11-5(14)3-10)6(15)12-8(17)13-7(9)16/h11-13H,2-4,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,17,11,16,12,13,15,9,8,5,6,7,4,1,2,3/E:(6,7)(12,13)(15,16)/CRV:5.3,6.3,7.3,8.3,14.1,15.1,16.1,17.1/rA:31O1O1O1O1NNNNCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s1s6s9;s2s7s9;s10;s3s6s7;s4s5;s8s16;s10;s10;s11;s11;s14;s14;s14;s5;s6;s7;s17;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6800906 0.3285820 0.2786274</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= 8515 NPrTT= 43764 LenC2= 7782 LenP2D= 25903.</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= 198 RedAO= T EigKep= 2.35D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-869.744103631505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.833971851470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089868219965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.091360869391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257389017921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.996293159545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.095067709846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.173305288562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.177012129017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.244383167702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071077879140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.261245397133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016862229430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262471228583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001225831450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262569419906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098191324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262579977958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010558052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812036434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232058476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262809725052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002311382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812778536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003053484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812745265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812792249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812795744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812795895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812795933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.262812795930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-870.262812796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.663669775411e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.625405549392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.593491834568e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198023981.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 2.75D+02 8.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.58D+02 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.55D-01 6.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 4.61D-04 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 1.08D-07 3.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 6.96D-12 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.54D-15 3.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 96 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 136.33 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">152.115 -4.913 149.474 12.891 5.129 107.394</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">238.240 -20.513 313.788 47.343 19.241 196.559</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">PT2043.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T11:08:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.78124 -18.77894 -18.77848 -18.74975 -14.07840 -14.07515 -14.04724 -13.97963 -10.07554 -10.04814 -10.04565 -10.01049 -9.97113 -9.96855 -9.94256 -9.92200 -9.89792 -1.01772 -0.99176 -0.98887 -0.96280 -0.90363 -0.86746 -0.86655 -0.80945 -0.77322 -0.69359 -0.66744 -0.63960 -0.61905 -0.61357 -0.58801 -0.55297 -0.53868 -0.52733 -0.48566 -0.47238 -0.46100 -0.45753 -0.43169 -0.42471 -0.41199 -0.41084 -0.40677 -0.40053 -0.39231 -0.38714 -0.37690 -0.37259 -0.36754 -0.35501 -0.35157 -0.33113 -0.32318 -0.31644 -0.31395 -0.27493 -0.27014 -0.26849 -0.26197 -0.23525 -0.23051 -0.22236 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.10271 -0.06974 -0.03789 -0.01111 0.03118 0.03979 0.05775 0.06347 0.07269 0.08701 0.09825 0.10656 0.11580 0.12322 0.12541 0.12797 0.12902 0.13595 0.14006 0.14815 0.15445 0.16216 0.16817 0.17151 0.18122 0.18650 0.18968 0.19428 0.20517 0.22028 0.22276 0.23262 0.24127 0.26664 0.27257 0.27852 0.28295 0.28702 0.30762 0.30899 0.31130 0.32224 0.33924 0.35873 0.36109 0.36938 0.37743 0.38225 0.39840 0.40945 0.41400 0.41803 0.44437 0.44684 0.45532 0.47107 0.48212 0.49129 0.50397 0.50817 0.51687 0.52065 0.54648 0.55263 0.56188 0.58079 0.59270 0.62409 0.62778 0.64253 0.65873 0.67805 0.68254 0.70825 0.74952 0.75495 0.76683 0.78778 0.80275 0.80719 0.82086 0.82689 0.83950 0.84875 0.86974 0.87068 0.87376 0.90471 0.91243 0.92511 0.95593 0.95620 0.96712 0.97503 0.98024 1.01244 1.03485 1.04605 1.07025 1.09373 1.11159 1.13400 1.14477 1.17038 1.20054 1.20993 1.21405 1.26598 1.34743 1.37308 1.40792 1.43133 1.54404 1.61381 1.69988 1.73087 1.77307 22.30598 22.39409 22.41775 22.47705 22.56014 22.59201 22.59678 22.63678 22.65001 31.42495 31.44903 31.45923 31.48960 41.50104 41.53238 41.54968 41.57059</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.215660 -0.223468 -0.217847 -0.271474 -0.339029 -0.371562 -0.362880 -0.520147 0.104394 -0.391718 -0.465266 0.145240 0.186290 -0.710920 0.161399 0.240112 -0.526346 0.220066 0.225876 0.272036 0.271769 0.235079 0.231261 0.224363 0.309444 0.368428 0.369398 0.225879 0.260369 0.288514 0.276399</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.215660 -0.223468 -0.217847 -0.271474 -0.029585 -0.003134 0.006518 0.044766 0.104394 0.054224 0.078539 0.145240 0.186290 -0.020217 0.161399 0.240112 -0.040098</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">8.79839088e-02 -1.28543777e+00 -2.11533826e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.52115109e+02 -4.91322577e+00 1.49473699e+02 1.28907695e+01 5.12935498e+00 1.07393844e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0004 0.0007 0.0008 3.8673 5.5249 11.0078 27.9170 33.7406 40.8391</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">27.8591 33.6954 40.7952 58.4040 64.3878 98.3971 139.1775 143.7739 153.8690 172.0306 188.0402 208.4566 217.2273 245.9865 278.3969 299.4649 334.8796 359.4092 365.4647 434.7759 450.5546 481.5093 496.3986 542.8591 568.0284 590.8287 629.0932 641.9812 660.6819 676.3116 705.9572 716.2352 730.6118 754.1557 771.8408 784.2159 832.6589 894.2897 925.7896 926.9056 975.1177 990.3880 1017.4012 1064.0283 1088.6310 1142.3318 1145.4390 1150.6047 1158.8926 1202.1760 1211.9062 1262.4414 1303.8829 1313.8986 1319.7391 1339.6130 1341.9479 1358.9190 1365.3721 1376.2762 1379.6132 1397.0519 1441.1572 1444.2929 1449.5660 1480.2509 1482.1885 1485.8190 1612.1660 1626.2916 1648.6289 1661.9230 1679.5229 2979.2804 2987.2040 3007.3146 3014.6296 3035.6252 3062.8990 3084.4270 3085.8540 3091.2151 3453.9401 3519.6120 3524.8464 3550.3728 3570.3639</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">2.9883 4.1905 5.4424 3.1913 7.1487 2.5168 4.3127 6.4185 5.6173 7.0048 3.1740 1.3286 1.4936 3.0952 3.1589 2.0158 3.0440 11.3959 8.8309 5.0177 3.2415 7.1199 3.1471 2.4407 1.6651 7.9134 3.6655 2.4669 2.4316 2.2412 5.4025 3.3065 2.4652 1.7872 1.5176 1.7379 2.7865 1.5427 3.5772 2.8506 2.8193 3.3904 1.8087 4.5934 2.9408 2.4693 1.6633 2.3742 2.5177 2.3201 3.8846 1.3481 1.4597 1.8579 1.3788 1.3382 1.4345 1.5914 4.0337 1.5129 2.1162 1.2078 1.0983 1.1136 1.0912 1.7034 1.0507 1.0430 6.8180 6.3472 8.4321 1.0864 5.5379 1.0597 1.0359 1.0591 1.0584 1.1020 1.1018 1.0990 1.1061 1.1025 1.0459 1.0766 1.0774 1.0776 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0014 0.0028 0.0053 0.0064 0.0175 0.0144 0.0492 0.0782 0.0784 0.1221 0.0661 0.0340 0.0415 0.1103 0.1442 0.1065 0.2011 0.8673 0.6949 0.5588 0.3877 0.9726 0.4569 0.4238 0.3165 1.6276 0.8547 0.5990 0.6254 0.6040 1.5864 0.9994 0.7753 0.5989 0.5327 0.6297 1.1383 0.7269 1.8064 1.4429 1.5795 1.9593 1.1031 3.0640 2.0534 1.8985 1.2857 1.8519 1.9922 1.9756 3.3615 1.2658 1.4622 1.8897 1.4149 1.4149 1.5220 1.7315 4.4305 1.6884 2.3731 1.3889 1.3440 1.3686 1.3510 2.1991 1.3600 1.3566 10.4407 9.8908 13.5030 1.7678 9.2037 5.5418 5.4462 5.6437 5.6672 5.9831 6.0902 6.1602 6.2056 6.2069 7.3513 7.8577 7.8872 8.0030 8.2303</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2995 1.9412 5.1765 0.3561 4.6540 0.2393 0.9096 1.8787 4.2573 14.5375 12.0064 3.0994 47.2871 28.8805 5.2976 0.9627 38.5608 20.9787 10.9184 12.4288 3.9435 19.5555 10.6336 59.7977 40.4783 1.6037 13.8015 48.7596 11.4681 86.1917 67.2227 65.6424 161.7323 1.1370 17.7164 182.8034 15.4773 4.0249 47.0578 0.8684 27.8242 3.5067 19.6482 9.0283 11.3521 4.5034 4.8887 2.0672 15.1786 126.9413 53.2557 71.6242 44.9320 104.8401 7.9010 33.7797 37.5653 94.0083 158.7366 7.8082 13.4869 14.6428 20.8346 18.0507 25.5441 174.3414 5.8744 27.0827 330.0044 111.6472 86.3208 35.0738 612.1981 27.7509 22.4660 19.1198 13.6041 16.5191 0.1466 30.4563 4.8990 27.5221 2.2268 75.1200 59.6588 17.5047 2.9089</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.06 0.00 0.06 0.03 -0.04 -0.02 0.14 0.03 -0.05 -0.08 0.00 0.00 -0.02 -0.02 -0.05 0.04 0.01 0.00 0.07 -0.01 -0.03 -0.14 0.11 0.20 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.04 -0.03 -0.01 -0.01 0.03 0.03 -0.03 -0.01 0.02 -0.01 0.03 0.09 0.01 -0.03 -0.04 0.00 -0.04 -0.01 0.02 -0.10 0.00 -0.04 -0.03 -0.04 -0.02 0.01 -0.05 -0.04 -0.04 -0.04 -0.05 -0.01 0.05 -0.01 0.02 0.01 0.00 0.06 0.02 -0.01 0.03 0.01 -0.01 -0.06 0.04 0.03 0.01 0.11 -0.01 -0.05 0.11 0.22 -0.31 0.02 -0.27 -0.21 -0.22 -0.10 0.42 -0.19 0.41 0.30 -0.04 0.02 0.02 -0.05 -0.12 0.06 0.20 0.04 -0.08 -0.12 0.04 0.07 0.00 0.01 0.04 0.08 0.03 -0.03 0.06 -0.05 0.01 0.00 0.11 -0.20 -0.02 -0.05 0.01 -0.05 -0.06 -0.03 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.08 0.03 -0.06 -0.06 -0.03 0.12 0.01 -0.04 -0.06 0.05 0.06 -0.05 0.13 0.10 -0.06 -0.09 -0.03 -0.06 -0.03 -0.04 -0.03 -0.04 0.01 0.03 -0.06 0.03 -0.05 -0.09 -0.02 -0.05 -0.04 -0.03 -0.08 -0.07 -0.06 0.04 0.02 0.02 0.11 0.07 -0.05 0.08 -0.06 0.01 -0.11 -0.03 0.29 -0.03 0.39 0.21 0.03 0.30 -0.41 0.02 -0.16 -0.30 -0.10 -0.08 0.14 -0.09 0.05 0.06 0.03 0.04 -0.16 0.01 0.06 0.27 -0.03 0.09 -0.07 -0.04 -0.02 -0.01 -0.01 0.05 -0.06 0.08 -0.16 -0.04 -0.01 0.03 0.01 0.12 0.00 -0.04 -0.04 0.16 -0.01 -0.06 -0.03 0.05 -0.04 0.04 0.01 0.15 -0.15 -0.04 0.00 0.03 -0.08 0.00 0.02 0.06 0.02 -0.10 -0.07 0.15 0.07 -0.06 0.18 0.00 -0.06 -0.04 0.22 0.11 -0.05 0.25 -0.10 0.09 -0.15 -0.03 0.12 -0.23 -0.03 0.26 -0.16 -0.08 -0.02 0.05 -0.27 -0.06 -0.04 0.00 0.00 0.08 -0.09 -0.06 -0.06 -0.18 0.06 -0.18 -0.10 0.16 -0.20 0.06 0.04 -0.09 -0.02 -0.06 -0.01 0.05 0.10 0.02 -0.11 0.00 0.00 0.03 -0.03 0.01 -0.02 -0.02 0.01 -0.10 -0.03 -0.01 0.04 0.06 0.01 -0.05 -0.06 -0.06 0.10 0.02 0.01 -0.05 0.05 0.01 -0.04 -0.02 0.01 -0.08 -0.02 0.00 0.01 0.06 0.01 -0.07 0.13 0.00 0.04 0.01 0.00 0.01 -0.05 0.00 0.01 -0.15 0.01 0.22 0.08 0.00 -0.11 -0.01 0.01 -0.03 -0.03 0.01 -0.09 -0.03 0.01 -0.08 0.20 0.00 0.03 0.10 0.01 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