<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.91102"
                        y3="-2.31916"
                        z3="-0.24574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.93501"
                        y3="2.28903"
                        z3="0.22561"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.15848"
                        y3="-3.10277"
                        z3="1.60024"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.13765"
                        y3="3.11238"
                        z3="-1.59706"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.53821"
                        y3="-2.85865"
                        z3="-0.04229"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.50921"
                        y3="2.88247"
                        z3="0.05433"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.18385"
                        y3="0.01504"
                        z3="0.00798"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.50535"
                        y3="-0.01303"
                        z3="-0.00877"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.63328"
                        y3="-2.46481"
                        z3="0.67572"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.61282"
                        y3="2.47947"
                        z3="-0.66928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.81227"
                        y3="0.00832"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.07047"
                        y3="-0.00594"
                        z3="-0.00461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.04129"
                        y3="-1.1430"
                        z3="0.39555"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.03227"
                        y3="1.15189"
                        z3="-0.39242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.35637"
                        y3="-1.12691"
                        z3="0.44279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.36488"
                        y3="1.12201"
                        z3="-0.4479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.32809"
                        y3="-1.20052"
                        z3="-0.14073"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.34047"
                        y3="1.16635"
                        z3="0.11828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.98609"
                        y3="0.83165"
                        z3="-0.92969"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.98842"
                        y3="-0.79333"
                        z3="0.95078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.75199"
                        y3="-0.68805"
                        z3="-0.09192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.75896"
                        y3="0.63991"
                        z3="0.06123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89505"
                        y3="-2.02287"
                        z3="0.79809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.91025"
                        y3="2.01258"
                        z3="-0.80647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.44351"
                        y3="1.03025"
                        z3="-1.86968"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.28198"
                        y3="1.80045"
                        z3="-0.4721"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90769"
                        y3="0.28804"
                        z3="-1.20885"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44209"
                        y3="-0.99724"
                        z3="1.88742"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.90288"
                        y3="-0.24058"
                        z3="1.23542"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29678"
                        y3="-1.75919"
                        z3="0.49515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.57727"
                        y3="-1.38216"
                        z3="-0.17465"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.59149"
                        y3="1.32587"
                        z3="0.13916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1515999999998</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/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/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-1188.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=000018990.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">000018990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">17 18 9 10 9 10 11 19 20 12 17 18 13 14 13 14 15 16 15 16 23 24 21 22 25 26 27 28 29 30 22 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.1985 1.1985 1.2195 1.2195 1.2205 1.2205 1.3716 1.4797 1.4798 1.4349 1.4507 1.4507 1.4752 1.4752 1.4399 1.4399 1.4024 1.4024 1.3985 1.3986 1.1042 1.1041 1.5141 1.5141 1.1034 1.1115 1.1058 1.1033 1.1058 1.1116 1.3368 1.0815 1.0815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 12 12 17 3 3 5 4 4 6 7 7 13 8 8 15 9 9 11 10 10 11 12 12 13 12 12 14 1 1 8 2 2 8 7 7 7 25 25 26 7 7 7 28 28 29 17 17 22 18 18 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">19 20 20 17 18 18 5 13 13 6 14 14 13 14 14 15 16 16 11 15 15 11 16 16 13 23 23 14 24 24 8 21 21 8 22 22 25 26 27 26 27 27 28 29 30 29 30 30 22 31 31 21 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">122.8856 122.8829 114.2315 124.8506 124.8473 110.3021 124.4632 117.1607 118.357 124.4635 117.1622 118.3553 122.5844 122.59 114.8256 120.409 120.4108 119.1802 123.5894 113.8878 122.3493 123.5885 113.8868 122.3513 120.4843 120.1885 119.2806 120.4829 120.1906 119.28 125.076 130.2418 104.6764 125.0755 130.2424 104.6763 111.8743 111.3733 109.9087 108.9495 106.4549 108.0912 111.8762 109.9112 111.3681 106.4604 108.9505 108.0858 110.1714 119.8622 129.966 110.171 119.8626 129.966</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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">19 19 20 20 11 11 11 20 20 20 11 11 11 19 19 19 17 17 18 18 12 12 18 18 12 12 17 17 3 3 5 5 4 4 6 6 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 9 9 11 11 10 10 11 11 1 1 8 8 2 2 8 8 17 17 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">13 14 13 14 25 26 27 25 26 27 28 29 30 28 29 30 15 16 15 16 1 21 1 21 2 22 2 22 11 15 11 15 11 16 11 16 9 15 9 15 10 16 10 16 13 23 13 23 14 24 14 24 12 23 12 23 12 24 12 24 22 31 22 31 21 32 21 32 18 32 18 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">149.7904 -30.2049 -30.2322 149.7725 -26.7845 95.4167 -144.8213 153.2364 -84.5625 35.1995 -26.7621 -144.8087 95.4379 153.217 35.1705 -84.5829 -27.8538 152.1459 152.1521 -27.8482 0.958 -179.8463 -179.0472 0.1485 0.9548 -179.8495 -179.0401 0.1557 141.5463 -43.1481 -39.9743 135.3313 141.5116 -43.182 -40.0027 135.3037 -7.8012 177.2806 172.1944 -2.7239 -7.7987 177.2824 172.2057 -2.7132 177.3299 -0.1724 -2.6697 179.8279 177.3236 -0.1806 -2.6767 179.819 -169.9001 7.6248 5.4712 -177.004 -169.9028 7.624 5.469 -177.0042 178.6922 -1.1066 -0.4455 179.7557 178.6878 -1.1115 -0.4499 179.7507 0.5585 -179.6685 -179.6693 0.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 61218 LenC2= 10056 LenP2D= 32635.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.36D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 169</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="90">0.00297 0.00419 0.00637 0.00792 0.00834 0.00910 0.01048 0.01078 0.01190 0.01517 0.01642 0.01650 0.01762 0.01840 0.02055 0.02065 0.02096 0.02119 0.02148 0.03067 0.04033 0.04690 0.05236 0.07099 0.07158 0.07520 0.07528 0.09691 0.09889 0.15682 0.15843 0.15953 0.15996 0.16000 0.16000 0.16003 0.16023 0.16071 0.16293 0.21506 0.22707 0.23096 0.23476 0.23666 0.24687 0.24939 0.24998 0.25000 0.25000 0.25000 0.25012 0.25027 0.25510 0.26523 0.27947 0.29802 0.30304 0.32415 0.32430 0.32980 0.33047 0.33059 0.33233 0.33280 0.33312 0.33480 0.34584 0.34599 0.35173 0.35343 0.35785 0.35810 0.37447 0.37611 0.37736 0.40684 0.42892 0.43993 0.44478 0.45350 0.48508 0.54979 0.64392 0.66044 0.75192 0.91237 0.95291 0.95668 1.02080 1.05596</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.20154607D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00139202 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.36628 2.36628 2.44509 2.44509 2.44534 2.44534 2.61496 2.78252 2.78252 2.70272 2.71706 2.71706 2.80164 2.80166 2.72788 2.72789 2.66543 2.66544 2.65920 2.65920 2.06274 2.06274 2.84101 2.84100 2.08210 2.08982 2.08934 2.08211 2.08934 2.08983 2.56916 2.05945 2.05944 2.14187 2.14195 1.99936 2.18778 2.18784 1.90756 2.15750 2.05378 2.06965 2.15749 2.05378 2.06964 2.15040 2.15021 1.98258 2.10361 2.10365 2.07592 2.13411 1.98905 2.15360 2.13401 1.98914 2.15361 2.09693 2.11754 2.06586 2.09691 2.11754 2.06588 2.19832 2.23110 1.85377 2.19831 2.23110 1.85376 1.93243 1.95347 1.88682 1.89488 1.88416 1.91082 1.93243 1.88681 1.95348 1.88412 1.89490 1.91083 1.90483 2.11861 2.25973 1.90485 2.11862 2.25971 2.51444 -0.62715 -0.62700 2.51459 -0.29240 1.82439 -2.35297 2.84905 -1.31734 0.78848 -0.29327 -2.35380 1.82355 2.84846 0.78794 -1.31790 -0.61319 2.52829 2.52863 -0.61307 -0.00284 3.14055 3.13855 -0.00124 -0.00404 -3.14099 3.13775 0.00080 2.62265 -0.63682 -0.58848 2.43524 2.62343 -0.63597 -0.58782 2.43597 -0.18139 3.08927 2.96020 -0.05232 -0.18169 3.08890 2.95991 -0.05269 3.09093 0.03184 -0.05055 -3.10964 3.09146 0.03227 -0.05024 -3.10943 -2.91718 0.14433 0.10504 -3.11664 -2.91719 0.14441 0.10509 -3.11650 -3.13849 0.00047 0.00126 3.14022 -3.13683 0.00210 0.00000 3.13893 -0.00077 -3.13942 -3.13946 0.00508</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00010 -0.00009 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00007 0.00002 -0.00009 0.00002 0.00000 -0.00003 0.00006 0.00000 -0.00006 0.00005 -0.00001 -0.00004 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00005 -0.00005 -0.00011 -0.00011 0.00009 0.00009 -0.00005 0.00005 0.00005 0.00000 0.00006 0.00006 -0.00017 -0.00016 -0.00013 -0.00013 0.00006 0.00006 -0.00008 -0.00008 0.00003 0.00003 -0.00005 -0.00006 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00011 0.00000 0.00000 0.00006 0.00005 -0.00011 0.00012 0.00010 -0.00022 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00004 0.00003 -0.00007 -0.00015 0.00007 0.00008 -0.00013 0.00005 0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00007 -0.00020 0.00013 0.00008 -0.00020 0.00013 0.00004 -0.00003 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00004 -0.00002 -0.00010 0.00011 -0.00002 -0.00010 0.00011 -0.00042 -0.00040 -0.00032 -0.00031 0.00017 0.00014 0.00018 0.00008 0.00005 0.00009 0.00015 0.00015 0.00012 0.00023 0.00024 0.00020 0.00287 0.00291 0.00271 0.00275 -0.00062 0.00079 -0.00048 0.00092 0.00044 -0.00089 0.00031 -0.00103 0.00034 0.00028 0.00022 0.00016 0.00023 0.00016 0.00004 -0.00004 0.00007 0.00015 0.00006 0.00013 -0.00004 0.00004 -0.00002 0.00006 0.00013 0.00012 0.00009 0.00008 0.00006 0.00007 0.00010 0.00011 -0.00013 -0.00011 -0.00021 -0.00019 -0.00009 -0.00009 -0.00017 -0.00018 0.00099 0.00089 -0.00045 -0.00055 -0.00063 -0.00068 0.00075 0.00069 -0.00018 -0.00012 -0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00008 0.00008 0.00007 0.00007 0.00000 0.00000 -0.00008 0.00005 0.00005 0.00005 -0.00003 -0.00004 -0.00008 -0.00009 0.00007 0.00007 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00007 0.00006 -0.00013 -0.00002 -0.00002 0.00004 0.00008 0.00003 -0.00013 0.00009 0.00004 -0.00013 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00003 0.00001 0.00005 0.00004 -0.00051 -0.00047 -0.00050 -0.00053 -0.00050 -0.00053 -0.00055 -0.00054 -0.00051 -0.00052 -0.00052 -0.00049 -0.00061 -0.00059 -0.00060 -0.00059 -0.00004 0.00005 -0.00005 0.00004 0.00002 -0.00005 0.00002 -0.00005 0.00036 0.00012 0.00011 -0.00013 0.00022 -0.00003 0.00019 -0.00007 -0.00023 0.00003 -0.00022 0.00005 -0.00027 0.00002 -0.00028 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00019 0.00022 -0.00005 -0.00002 0.00022 0.00024 -0.00004 -0.00002 0.00007 0.00007 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00003 0.00003 -0.00005 -0.00005 0.00009 0.00010 -0.00013 0.00010 0.00010 0.00005 0.00003 0.00002 -0.00025 -0.00025 -0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00005 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00013 0.00011 -0.00024 0.00010 0.00008 -0.00018 0.00010 0.00004 -0.00017 0.00011 0.00004 -0.00016 0.00001 0.00006 -0.00007 0.00005 0.00004 -0.00009 -0.00016 0.00005 0.00007 -0.00013 0.00003 0.00006 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00005 -0.00017 0.00012 0.00005 -0.00017 0.00012 0.00010 -0.00003 -0.00002 -0.00003 -0.00005 0.00003 0.00009 -0.00002 -0.00003 -0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00039 -0.00039 -0.00027 -0.00027 -0.00034 -0.00033 -0.00033 -0.00045 -0.00044 -0.00044 -0.00040 -0.00040 -0.00040 -0.00029 -0.00028 -0.00029 0.00226 0.00231 0.00211 0.00217 -0.00066 0.00084 -0.00053 0.00097 0.00046 -0.00095 0.00033 -0.00108 0.00070 0.00040 0.00033 0.00003 0.00045 0.00012 0.00022 -0.00011 -0.00016 0.00018 -0.00016 0.00017 -0.00031 0.00006 -0.00030 0.00006 0.00016 0.00011 0.00010 0.00006 0.00007 0.00007 0.00013 0.00012 0.00007 0.00011 -0.00026 -0.00021 0.00014 0.00015 -0.00021 -0.00020 0.00106 0.00096 -0.00047 -0.00057 -0.00067 -0.00072 0.00078 0.00073 -0.00019 -0.00013 -0.00008 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.36631 2.36632 2.44504 2.44504 2.44543 2.44544 2.61483 2.78262 2.78262 2.70277 2.71708 2.71708 2.80139 2.80141 2.72781 2.72783 2.66546 2.66546 2.65916 2.65915 2.06278 2.06279 2.84096 2.84094 2.08207 2.08981 2.08935 2.08208 2.08935 2.08982 2.56909 2.05944 2.05944 2.14201 2.14206 1.99912 2.18788 2.18792 1.90738 2.15760 2.05382 2.06948 2.15760 2.05382 2.06948 2.15040 2.15027 1.98251 2.10366 2.10370 2.07583 2.13395 1.98910 2.15366 2.13388 1.98917 2.15367 2.09696 2.11759 2.06578 2.09695 2.11758 2.06580 2.19837 2.23092 1.85388 2.19837 2.23093 1.85388 1.93253 1.95344 1.88680 1.89485 1.88411 1.91085 1.93252 1.88680 1.95345 1.88408 1.89487 1.91086 1.90481 2.11859 2.25979 1.90483 2.11859 2.25977 2.51404 -0.62754 -0.62727 2.51433 -0.29274 1.82406 -2.35330 2.84860 -1.31778 0.78803 -0.29367 -2.35419 1.82315 2.84817 0.78766 -1.31818 -0.61093 2.53061 2.53075 -0.61090 -0.00350 3.14139 3.13802 -0.00027 -0.00358 3.14124 3.13809 -0.00028 2.62334 -0.63643 -0.58815 2.43527 2.62388 -0.63585 -0.58760 2.43586 -0.18154 3.08945 2.96004 -0.05215 -0.18199 3.08895 2.95961 -0.05263 3.09109 0.03196 -0.05045 -3.10958 3.09153 0.03234 -0.05012 -3.10931 -2.91711 0.14444 0.10478 -3.11685 -2.91705 0.14455 0.10488 -3.11670 -3.13743 0.00143 0.00078 3.13965 -3.13750 0.00138 0.00079 3.13966 -0.00096 -3.13955 -3.13954 0.00506</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">0.000099 0.000024 0.007920 0.001392</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.850551e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">17 18 9 10 9 10 11 19 20 12 17 18 13 14 13 14 15 16 15 16 23 24 21 22 25 26 27 28 29 30 22 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2522 1.2522 1.2939 1.2939 1.294 1.294 1.3838 1.4724 1.4724 1.4302 1.4378 1.4378 1.4826 1.4826 1.4435 1.4435 1.4105 1.4105 1.4072 1.4072 1.0916 1.0916 1.5034 1.5034 1.1018 1.1059 1.1056 1.1018 1.1056 1.1059 1.3595 1.0898 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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 19 12 12 17 3 3 5 4 4 6 7 7 13 8 8 15 9 9 11 10 10 11 12 12 13 12 12 14 1 1 8 2 2 8 7 7 7 25 25 26 7 7 7 28 28 29 17 17 22 18 18 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">19 20 20 17 18 18 5 13 13 6 14 14 13 14 14 15 16 16 11 15 15 11 16 16 13 23 23 14 24 24 8 21 21 8 22 22 25 26 27 26 27 27 28 29 30 29 30 30 22 31 31 21 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">122.7203 122.7246 114.5551 125.3508 125.3543 109.295 123.6155 117.673 118.582 123.6153 117.6732 118.5818 123.2087 123.1979 113.5934 120.528 120.5305 118.9414 122.2754 113.9639 123.392 122.2696 113.9691 123.393 120.1455 121.326 118.3648 120.1442 121.326 118.3664 125.9543 127.8324 106.2132 125.954 127.8325 106.2129 110.7201 111.9255 108.1066 108.5688 107.9543 109.482 110.72 108.1064 111.9264 107.9519 108.5698 109.4826 109.1389 121.3876 129.4732 109.14 121.3878 129.472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">19 19 20 20 11 11 11 20 20 20 11 11 11 19 19 19 17 17 18 18 12 12 18 18 12 12 17 17 3 3 5 5 4 4 6 6 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 9 9 11 11 10 10 11 11 1 1 8 8 2 2 8 8 17 17 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">13 14 13 14 25 26 27 25 26 27 28 29 30 28 29 30 15 16 15 16 1 21 1 21 2 22 2 22 11 15 11 15 11 16 11 16 9 15 9 15 10 16 10 16 13 23 13 23 14 24 14 24 12 23 12 23 12 24 12 24 22 31 22 31 21 32 21 32 18 32 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">144.0665 -35.9332 -35.9246 144.0756 -16.7532 104.5301 -134.8155 163.2386 -75.4781 45.1763 -16.8033 -134.8626 104.4818 163.2049 45.1456 -75.51 -35.1334 144.8604 144.8801 -35.1262 -0.1627 179.9404 179.8257 -0.0712 -0.2317 180.0344 179.7799 0.046 150.2665 -36.4872 -33.7174 139.5289 150.3112 -36.4385 -33.6795 139.5707 -10.3928 177.0024 169.607 -2.9979 -10.4099 176.9807 169.5904 -3.019 177.0975 1.8245 -2.8964 -178.1694 177.1274 1.849 -2.8788 -178.1572 -167.142 8.2695 6.0184 -178.5701 -167.1429 8.2738 6.0211 -178.5623 -179.8224 0.0271 0.0719 179.9214 -179.7271 0.1203 0.0001 179.8476 -0.0442 -179.8755 -179.8778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.911016"
                                 y3="-2.319163"
                                 z3="-0.245735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.935013"
                                 y3="2.28903"
                                 z3="0.225608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.158484"
                                 y3="-3.102772"
                                 z3="1.600241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.137647"
                                 y3="3.112381"
                                 z3="-1.597062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.53821"
                                 y3="-2.85865"
                                 z3="-0.042289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.509214"
                                 y3="2.882474"
                                 z3="0.054327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.183846"
                                 y3="0.015044"
                                 z3="0.007978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.505353"
                                 y3="-0.013027"
                                 z3="-0.008765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.633283"
                                 y3="-2.464814"
                                 z3="0.675722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.612821"
                                 y3="2.479469"
                                 z3="-0.669282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.812265"
                                 y3="0.008315"
                                 z3="0.003901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.07047"
                                 y3="-0.005937"
                                 z3="-0.004613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.041288"
                                 y3="-1.143004"
                                 z3="0.395552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.032271"
                                 y3="1.151892"
                                 z3="-0.392421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.35637"
                                 y3="-1.12691"
                                 z3="0.442787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.364878"
                                 y3="1.122009"
                                 z3="-0.447896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.328086"
                                 y3="-1.20052"
                                 z3="-0.140726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.340469"
                                 y3="1.166346"
                                 z3="0.118283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.986089"
                                 y3="0.831645"
                                 z3="-0.929691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.988419"
                                 y3="-0.793333"
                                 z3="0.950779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.751993"
                                 y3="-0.688047"
                                 z3="-0.091915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.758964"
                                 y3="0.639912"
                                 z3="0.061229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.895051"
                                 y3="-2.022867"
                                 z3="0.798087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.910246"
                                 y3="2.012577"
                                 z3="-0.806473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.443505"
                                 y3="1.030254"
                                 z3="-1.869684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.281985"
                                 y3="1.800447"
                                 z3="-0.4721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.907692"
                                 y3="0.288041"
                                 z3="-1.208847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.442086"
                                 y3="-0.997244"
                                 z3="1.887422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.902881"
                                 y3="-0.240577"
                                 z3="1.235415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.296784"
                                 y3="-1.759186"
                                 z3="0.495151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.57727"
                                 y3="-1.382158"
                                 z3="-0.174646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.59149"
                                 y3="1.325872"
                                 z3="0.139162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1515999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">1.13246 0.85917 0.97922 0.83060 1.30418 1.11462 0.98703 0.38160 0.20985 0.34018 1.13246 0.85917 0.97922 0.83060 1.30577 1.11319 0.98687 0.38307 0.20846 0.34009 1.13260 0.85892 0.98267 0.90886 1.15321 1.21179 0.98390 0.34545 0.34278 0.24476 1.13260 0.85892 0.98268 0.90886 1.14960 1.21534 0.98395 0.34450 0.34435 0.24413 1.13260 0.85892 0.98125 0.91443 0.98656 1.27162 1.09233 0.24056 0.39206 0.31136 1.13260 0.85892 0.98125 0.91443 0.98775 1.27109 1.09166 0.24247 0.39119 0.31032 1.15908 0.83119 0.80873 0.71465 0.93930 1.10447 1.04724 0.03787 0.27187 0.21432 1.15921 0.83097 0.81901 0.76017 0.95790 0.97754 1.14585 0.15699 0.12145 0.46553 1.15947 0.83057 0.89571 0.57552 0.98948 1.02045 0.97831 0.19346 0.20475 0.14913 1.15947 0.83057 0.89571 0.57555 0.98945 1.02069 0.97810 0.19539 0.20433 0.14763 1.17433 0.81392 0.76207 0.31586 0.85180 0.91139 0.82457 -0.08129 -0.01841 0.20124 1.17426 0.81412 0.75590 0.28317 0.80402 0.94830 0.86296 -0.13675 -0.23405 0.09583 1.17425 0.81385 0.75434 0.38428 0.91627 0.79519 0.89650 -0.11743 -0.08950 0.20142 1.17425 0.81385 0.75434 0.38426 0.91699 0.79418 0.89680 -0.11764 -0.08859 0.20066 1.17432 0.81390 0.74988 0.63105 0.92153 0.94197 0.76893 0.16314 0.20818 0.19842 1.17432 0.81390 0.74988 0.63101 0.92190 0.94146 0.76908 0.16280 0.20843 0.19850 1.17452 0.81404 0.79869 0.22798 0.90617 0.85758 0.74102 0.07481 0.09482 0.14802 1.17452 0.81404 0.79870 0.22799 0.90540 0.85831 0.74105 0.07544 0.09415 0.14805 1.17425 0.81436 0.73214 0.73846 0.89812 0.91756 0.87164 0.18978 0.17393 0.15992 1.17425 0.81436 0.73214 0.73846 0.89791 0.91877 0.87063 0.18975 0.17472 0.15915 1.17443 0.81405 0.76398 0.54823 0.91552 0.94960 0.74172 0.12342 0.00900 0.21208 1.17443 0.81405 0.76398 0.54823 0.91639 0.94880 0.74165 0.12475 0.00777 0.21197 0.49758 0.19112 0.49759 0.19112 0.51193 0.24023 0.50269 0.21634 0.51060 0.24516 0.51194 0.24022 0.51060 0.24517 0.50269 0.21634 0.50976 0.20863 0.50976 0.20863</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9605 -0.0087 -0.0049</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9606</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.6177 -159.9314 -127.9861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3588 0.1134 3.2558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">38.8940 -35.4197 -3.4743 0.3588 0.1134 3.2558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.6339 -0.1766 0.5766 -33.8385 -0.0414 -0.1458 1.3575 0.0814 0.1427 1.7258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4513.9346 -2857.5229 -455.1684 -0.0430 -4.8136 -9.5118 355.4501 -9.1647 291.9469 -1526.7127 -1028.2647 -542.9953 49.4697 -4.1089 -2.9938</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="-2.934693"
                                 y3="-2.322776"
                                 z3="-0.499028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.961075"
                                 y3="2.292447"
                                 z3="0.478207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.074595"
                                 y3="-3.217196"
                                 z3="1.556481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.052249"
                                 y3="3.227264"
                                 z3="-1.55159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.654674"
                                 y3="-2.826253"
                                 z3="-0.041326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.627319"
                                 y3="2.850613"
                                 z3="0.054573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.20943"
                                 y3="0.015249"
                                 z3="0.008121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.517292"
                                 y3="-0.01293"
                                 z3="-0.009337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.643254"
                                 y3="-2.457675"
                                 z3="0.676768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.623399"
                                 y3="2.472738"
                                 z3="-0.669195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.825674"
                                 y3="0.008438"
                                 z3="0.004155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.087097"
                                 y3="-0.00578"
                                 z3="-0.004698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.03945"
                                 y3="-1.127839"
                                 z3="0.421896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.030933"
                                 y3="1.137075"
                                 z3="-0.418176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.366615"
                                 y3="-1.118441"
                                 z3="0.477344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.374606"
                                 y3="1.113966"
                                 z3="-0.482203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.342644"
                                 y3="-1.164674"
                                 z3="-0.253396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.355754"
                                 y3="1.130505"
                                 z3="0.229044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.004901"
                                 y3="0.706811"
                                 z3="-1.020019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.005855"
                                 y3="-0.668602"
                                 z3="1.040666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.765674"
                                 y3="-0.689771"
                                 z3="-0.155094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.773262"
                                 y3="0.640803"
                                 z3="0.12394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.877772"
                                 y3="-2.016782"
                                 z3="0.828331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.89238"
                                 y3="2.0073"
                                 z3="-0.836267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.386804"
                                 y3="0.934815"
                                 z3="-1.903156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.438928"
                                 y3="1.650617"
                                 z3="-0.640765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.818055"
                                 y3="0.028954"
                                 z3="-1.338936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.385255"
                                 y3="-0.90207"
                                 z3="1.92062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.810965"
                                 y3="0.016883"
                                 z3="1.363662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.450642"
                                 y3="-1.608444"
                                 z3="0.664029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.603037"
                                 y3="-1.371764"
                                 z3="-0.301375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.618378"
                                 y3="1.314019"
                                 z3="0.266223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1515999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.717622 0.000000 4.593419 6.914150 0.000000 6.914227 4.593553 7.154835 0.000000 5.630631 7.616274 2.280892 6.441562 0.000000 7.616193 5.632154 6.440883 2.280893 5.677741 0.000000 6.593467 6.594069 4.171766 4.171710 2.895571 2.894875 0.000000 2.397793 2.397791 5.061695 5.061523 5.887702 5.888207 5.726817 0.000000 4.728457 6.618378 1.293886 6.134606 1.294016 5.434466 3.002556 4.874183 0.000000 6.618317 4.729318 6.134343 1.293887 5.434800 1.294018 3.002249 4.874349 5.110869 0.000000 5.324363 5.324884 3.657669 3.657782 2.953774 2.953496 1.383778 4.343039 2.562693 2.562634 0.000000 3.004404 3.004470 4.174132 4.173997 4.685857 4.686083 4.296597 1.430220 3.732425 3.732479 2.912819 0.000000 4.250857 5.263622 2.377800 4.781394 2.389170 4.299341 2.487302 3.752252 1.482567 3.807312 1.443530 2.441966 0.000000 5.263391 4.251413 4.781302 2.377808 4.299595 2.389174 2.487181 3.752273 3.807370 1.482573 1.443537 2.441952 2.415704 0.000000 2.999792 4.285485 2.765211 5.001489 3.509106 4.989565 3.780677 2.466663 2.423405 4.262778 2.509959 1.410487 1.407189 2.800437 0.000000 4.285501 3.000171 5.001538 2.765055 4.989613 3.509362 3.780597 2.466697 4.262815 2.423480 2.509974 1.410491 2.800471 1.407186 2.429905 0.000000 1.252181 3.554225 5.196200 6.347401 6.226848 7.201237 6.662602 1.437806 5.234141 6.169703 5.306037 2.548014 4.433973 4.945034 3.064778 3.748839 0.000000 3.554227 1.252183 6.347644 5.195916 7.200991 6.227871 6.662901 1.437807 6.169731 5.234539 5.306299 2.548056 4.945213 4.434181 3.748916 3.064864 2.345371 0.000000 7.589979 7.299571 5.533793 3.918342 3.906852 2.765568 1.472448 6.639164 4.297723 2.985486 2.507127 5.240906 3.773454 3.064609 4.968278 4.431151 7.620799 7.477895 0.000000 7.299189 7.590935 3.918377 5.533656 2.766199 3.906100 1.472445 6.639568 2.985814 4.297410 2.507176 5.241210 3.064855 3.773440 4.431499 4.968413 7.478042 7.621602 2.477536 0.000000 2.477395 3.542777 6.589849 7.151334 7.722633 8.199672 8.007869 2.352569 6.700137 7.147449 6.630137 3.744648 5.850152 6.083356 4.464914 4.758355 1.503400 2.334275 8.923089 8.852684 0.000000 3.542771 2.477388 7.150788 6.590429 8.198904 7.723773 8.008002 2.352559 7.146878 6.700920 6.630248 3.744654 6.083132 5.850543 4.757980 4.465363 2.334266 1.503391 8.852635 8.923443 1.359539 0.000000 2.467071 4.799186 2.404773 6.073633 3.726891 6.047801 4.637576 2.721238 2.563773 5.352965 3.476981 2.186752 2.152010 3.891496 1.091554 3.431073 2.823440 4.050304 5.888535 5.070748 4.224200 4.767994 0.000000 4.799409 2.467519 6.073680 2.404492 6.047872 3.727338 4.637467 2.721301 5.353010 2.563921 3.477007 2.186759 3.891534 2.152028 3.431073 1.091557 4.050302 2.823450 5.070345 5.888636 4.768710 4.224992 4.354806 0.000000 7.248780 6.914451 5.878316 3.290755 4.260054 2.842499 2.128390 6.272409 4.604885 2.645272 2.633086 4.950218 3.894930 2.792169 4.895998 4.024849 7.239823 7.074367 1.101799 3.408850 8.494581 8.413219 5.861703 4.538711 0.000000 8.377245 7.511597 6.312070 3.845129 4.856466 2.281537 2.146427 7.180187 5.140987 2.933239 3.153058 5.803894 4.517247 3.453651 5.657835 4.845952 8.284249 7.860290 1.105887 2.897161 9.509889 9.298868 6.623848 5.346802 1.792476 0.000000 8.145010 8.303028 5.738852 4.945271 3.810016 3.834443 2.098196 7.454992 4.508409 4.077555 3.280040 6.054108 4.326264 4.051917 5.612147 5.373544 8.318663 8.395424 1.105630 2.609360 9.683280 9.721509 6.428416 6.064289 1.785331 1.805816 0.000000 6.914828 7.249924 3.291132 5.877973 2.843494 4.259017 2.128390 6.273386 2.646061 4.604412 2.633279 4.950971 2.792839 3.894986 4.025716 4.896378 7.075304 7.241133 3.408785 1.101804 8.413757 8.495288 4.539722 5.861998 4.242100 3.766581 3.680276 0.000000 8.302941 8.146584 4.945392 5.738744 3.834971 3.809469 2.098192 7.455827 4.077946 4.508249 3.280289 6.054754 4.052362 4.326479 5.374183 5.612571 8.395968 8.320025 2.609152 1.105630 9.722036 9.684193 6.064989 6.428809 3.680072 2.612513 2.702635 1.785308 0.000000 7.510403 8.377651 3.844769 6.312061 2.281685 4.855835 2.146440 7.179916 2.933050 5.140704 3.152809 5.803644 3.453382 4.517019 4.845712 5.657596 7.859638 8.284376 2.897431 1.105891 9.298140 9.509534 5.346563 6.623623 3.767009 3.510570 2.613032 1.792495 1.805826 0.000000 2.839638 4.584120 7.172727 8.185776 8.388858 9.257101 8.926318 3.384308 7.392206 8.193709 7.562013 4.727329 6.686198 7.093480 5.300065 5.792067 2.270367 3.404846 9.856439 9.727606 1.089812 2.218073 4.901062 5.821896 9.418241 10.492428 10.565875 9.270775 10.637298 10.102697 0.000000 4.584108 2.839633 8.184898 7.173717 9.256340 8.390318 8.926568 3.384297 8.193017 7.393307 7.562217 4.727344 7.093206 6.686782 5.791585 5.300689 3.404834 2.270358 9.727827 9.856796 2.218059 1.089810 5.820958 4.902161 9.270562 10.103729 10.637061 9.418784 10.566841 10.492103 2.745148 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4170584 0.2100790 0.1481956</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= 232 233 233 234 234 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 61218 LenC2= 10030 LenP2D= 32494.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.59D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 232 233 233 233 233 MxSgAt= 32 MxSgA2= 32.</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">-1131.42417720875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.61654992668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192372717927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.88347779945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266927872774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.77576536971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.107712429746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.91002634750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.134260977794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.01822129773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108194950235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.02919619506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010974897326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03135961723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002163422166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03163050438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270887156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03164267339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012169005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03164612394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003450550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167458513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028461189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167461679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167468769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167475209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167483089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167483544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167483571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167483574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03167483572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1132.03167484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.128606573992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.282356324861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.204727274167e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.71338180e-01 -3.43762986e-03 -1.91079719e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020520944 -0.076765203 -0.008666316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019711086 0.076963842 0.008780241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041539317 -0.051728505 0.075170692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041578537 0.051289083 -0.075454166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070261946 -0.030325637 -0.062169450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069558533 0.031041592 0.062607685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021639157 0.000127706 0.000078279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784369 0.000014904 -0.000004221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023490615 0.067222890 -0.010799770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022875295 -0.067452451 0.010673184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002663934 -0.000036026 -0.000009981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011724076 -0.000073543 -0.000024904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007214069 0.015411062 -0.003361202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007098132 -0.015459602 0.003318620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546089 -0.011265697 0.008201868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006573406 0.011198912 -0.008243113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020379917 0.083786298 0.009473624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019508269 -0.083990756 -0.009583423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004882218 0.002139953 0.001826361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004937926 -0.002108351 -0.001831076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004466124 -0.022194412 -0.002493715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004247300 0.022240355 0.002520731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006181853 0.005895421 -0.003210189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006211967 -0.005823119 0.003245370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538567 0.000134610 0.001603012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680063 -0.003093846 -0.002551200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002174434 -0.003175053 0.002121749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535537 -0.000166112 -0.001610054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201479 0.003159483 -0.002129668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728852 0.003093430 0.002556631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006161616 -0.002841783 -0.000330898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006191221 0.002780555 0.000295298</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083990756</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029028283</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06986135186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988730390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025952047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988652608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000777822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988733379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000807713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988746985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06988756847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1132.06988757</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.127231612571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.241684871199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.185336782778e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.811173 -18.811157 -18.809042 -18.809027 -18.804407 -18.804406 -14.221583 -14.221571 -14.093210 -14.068419 -10.059587 -10.059573 -10.012897 -9.995828 -9.994967 -9.994945 -9.973156 -9.972647 -9.959136 -9.959114 -9.948341 -9.948336 -1.118784 -1.118572 -1.020962 -1.004154 -0.962894 -0.962391 -0.923918 -0.911299 -0.840467 -0.796990 -0.781293 -0.734019 -0.691791 -0.684144 -0.665611 -0.650782 -0.640332 -0.595366 -0.583019 -0.547799 -0.537768 -0.510954 -0.505496 -0.491126 -0.482536 -0.476981 -0.470466 -0.470245 -0.457888 -0.454961 -0.452301 -0.447693 -0.444057 -0.430975 -0.419500 -0.418136 -0.413133 -0.399255 -0.386331 -0.382050 -0.379793 -0.378434 -0.375358 -0.364129 -0.318856 -0.301892 -0.289437 -0.279372 -0.276569 -0.274075 -0.273728 -0.269897 -0.257529 -0.254923 -0.245501 -0.244918 -0.210554 -0.164535 -0.148927 -0.141388 -0.079168 -0.074801 -0.025271 -0.016619 0.019117 0.047811 0.055162 0.070501 0.072938 0.074325 0.085248 0.094525 0.095245 0.113237 0.114959 0.118545 0.124414 0.127634 0.132131 0.144374 0.145342 0.146983 0.157010 0.158173 0.179142 0.188765 0.190667 0.198817 0.210509 0.218390 0.218577 0.229224 0.230562 0.237999 0.239969 0.245068 0.254023 0.267827 0.278148 0.283503 0.292084 0.295425 0.300027 0.302759 0.310289 0.314118 0.320811 0.334960 0.337276 0.349191 0.355008 0.364094 0.368117 0.370367 0.379448 0.391233 0.396340 0.404550 0.405707 0.428890 0.430993 0.433964 0.436772 0.445399 0.450191 0.479514 0.485561 0.501539 0.502584 0.508044 0.531443 0.544765 0.551108 0.558722 0.570202 0.586071 0.601463 0.602036 0.605189 0.612762 0.632390 0.633378 0.638468 0.655466 0.669613 0.678095 0.708736 0.714011 0.732865 0.750282 0.751533 0.763062 0.764184 0.777338 0.793562 0.798643 0.822617 0.830592 0.845017 0.860201 0.863059 0.875936 0.892617 0.895856 0.900340 0.904463 0.932050 0.937233 0.976175 1.000249 1.016539 1.025940 1.028303 1.041700 1.068427 1.084343 1.105079 1.121039 1.121967 1.155958 1.159227 1.166794 1.258880 1.276049 1.288748 1.311461 1.380445 1.398338 1.406082 1.521308 1.571857 1.603589 1.634091 1.646491 1.707147 1.708297 22.215063 22.320117 22.401475 22.459675 22.506449 22.546719 22.551435 22.572628 22.640146 22.642226 22.670648 22.742845 31.303765 31.344781 31.472589 31.524228 41.447579 41.456846 41.493788 41.501701 41.526745 41.532076</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.116660 29.116680 29.116775 29.116775 29.116691 29.116720 22.047032 22.047469 22.044147 22.047061 15.956203 15.957769 15.955991 15.955746 15.952493 15.954489 15.953062 15.955331 15.951401 15.953438 15.956741 15.957341 2.485225 2.487946 2.406740 2.674352 2.799280 2.818954 2.180719 1.878139 1.625403 1.692174 1.899777 1.827293 1.949212 1.457610 1.893535 1.946872 1.743600 1.641815 1.631244 2.170393 1.931428 1.628827 1.632076 1.984772 1.901057 1.791496 1.895578 1.710107 1.564559 1.429541 2.305203 1.379887 1.869011 1.597497 1.633480 1.645123 2.245921 2.158822 1.685155 1.448265 1.274892 1.204838 1.243808 1.199570 1.464643 1.660609 1.575634 2.201878 2.436243 2.205644 2.315218 2.384558 2.195517 2.427800 2.571123 2.468186 1.791546 1.944976 2.447148 2.648040 1.846603 1.932128 2.285108 1.841771 2.855636 2.236283 1.735290 3.009872 2.068394 1.388305 1.550419 1.542752 2.237922 1.777005 1.695569 1.340605 1.422360 1.482077 1.575682 2.359504 1.411259 1.463056 1.413805 2.708641 1.848733 2.116802 2.156841 2.112026 2.802103 2.009134 1.745430 2.480836 1.638413 1.877125 1.841019 1.382257 1.304066 1.657722 1.989479 1.653460 1.869417 1.546009 1.514005 1.832959 1.665750 2.044243 1.778130 1.906722 1.640224 1.903083 2.074649 2.621045 1.834367 1.818034 2.140547 1.932848 2.040061 2.384637 1.936778 2.389540 2.230381 1.920594 2.644202 2.168054 1.943365 2.201591 3.105759 2.210760 2.270008 1.883939 2.357953 2.311340 2.611666 2.312243 2.779758 2.945349 2.510631 2.367325 2.657831 2.258646 2.363930 2.299262 2.451207 2.402671 2.172006 2.334116 2.383695 2.487218 2.330397 2.618209 2.219415 2.429223 2.382818 2.524275 2.598788 2.643233 2.646114 2.468788 2.557549 2.813997 2.434318 2.683929 2.616441 2.813701 2.514105 2.886415 2.853396 2.591635 2.657107 2.888661 2.903440 2.823905 2.704836 3.012184 2.837693 2.876043 2.646191 2.819339 2.756226 2.790889 3.027685 2.976630 2.779068 2.696627 3.513085 2.750152 3.868462 3.359915 4.129662 4.316184 4.912780 4.961581 5.152789 5.170193 5.327840 5.306093 57.411449 57.409766 57.412145 57.381839 57.395375 57.396070 57.405145 57.412503 57.391100 57.395758 57.401421 57.385033 80.066498 80.066921 80.074164 80.069233 105.851051 105.849913 105.843535 105.844301 105.839944 105.839586</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.127231612571D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5863.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 09:02:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.138908 -0.138906 -0.164949 -0.164929 -0.181691 -0.181684 -0.128716 -0.394607 0.003154 0.003126 0.244525 0.632259 0.270814 0.270894 -0.571335 -0.571300 0.162339 0.162343 -0.670159 -0.670140 -0.252012 -0.252017 0.311306 0.311290 0.247838 0.280961 0.244235 0.247842 0.244231 0.280973 0.281613 0.281611</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.80441 -14.22158 -14.22157 -14.09321 -14.06842 -10.05959 -10.05957 -10.01290 -9.99583 -9.99497 -9.99494 -9.97316 -9.97265 -9.95914 -9.95911 -9.94834 -9.94834 -1.11878 -1.11857 -1.02096 -1.00415 -0.96289 -0.96239 -0.92392 -0.91130 -0.84047 -0.79699 -0.78129 -0.73402 -0.69179 -0.68414 -0.66561 -0.65078 -0.64033 -0.59537 -0.58302 -0.54780 -0.53777 -0.51095 -0.50550 -0.49113 -0.48254 -0.47698 -0.47047 -0.47024 -0.45789 -0.45496 -0.45230 -0.44769 -0.44406 -0.43098 -0.41950 -0.41814 -0.41313 -0.39926 -0.38633 -0.38205 -0.37979 -0.37843 -0.37536 -0.36413 -0.31886 -0.30189 -0.28944 -0.27937 -0.27657 -0.27407 -0.27373 -0.26990 -0.25753 -0.25492 -0.24550 -0.24492 -0.21055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.16453 -0.14893 -0.14139 -0.07917 -0.07480 -0.02527 -0.01662 0.01912 0.04781 0.05516 0.07050 0.07294 0.07432 0.08525 0.09453 0.09524 0.11324 0.11496 0.11855 0.12441 0.12763 0.13213 0.14437 0.14534 0.14698 0.15701 0.15817 0.17914 0.18876 0.19067 0.19882 0.21051 0.21839 0.21858 0.22922 0.23056 0.23800 0.23997 0.24507 0.25402 0.26783 0.27815 0.28350 0.29208 0.29542 0.30003 0.30276 0.31029 0.31412 0.32081 0.33496 0.33728 0.34919 0.35501 0.36409 0.36812 0.37037 0.37945 0.39123 0.39634 0.40455 0.40571 0.42889 0.43099 0.43396 0.43677 0.44540 0.45019 0.47951 0.48556 0.50154 0.50258 0.50804 0.53144 0.54476 0.55111 0.55872 0.57020 0.58607 0.60146 0.60204 0.60519 0.61276 0.63239 0.63338 0.63847 0.65547 0.66961 0.67810 0.70874 0.71401 0.73286 0.75028 0.75153 0.76306 0.76418 0.77734 0.79356 0.79864 0.82262 0.83059 0.84502 0.86020 0.86306 0.87594 0.89262 0.89586 0.90034 0.90446 0.93205 0.93723 0.97618 1.00025 1.01654 1.02594 1.02830 1.04170 1.06843 1.08434 1.10508 1.12104 1.12197 1.15596 1.15923 1.16679 1.25888 1.27605 1.28875 1.31146 1.38044 1.39834 1.40608 1.52131 1.57186 1.60359 1.63409 1.64649 1.70715 1.70830 22.21506 22.32012 22.40147 22.45968 22.50645 22.54672 22.55144 22.57263 22.64015 22.64223 22.67065 22.74285 31.30377 31.34478 31.47259 31.52423 41.44758 41.45685 41.49379 41.50170 41.52675 41.53208</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.337E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.988E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.6379395,-28.4588182,-1.1791213,0.2843883,0.0840146,1.5319312</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N4O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7870594 -0.0043141 -0.0028936</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="-2.93469344"
                        y3="-2.32277558"
                        z3="-0.49902826">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001088 -0.000004337 -0.000057727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003659 0.000024634 -0.000050290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016767 0.000022972 -0.000025556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012534 -0.000023719 0.000018406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015354 0.000029071 -0.000044241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011080 -0.000014626 0.000049470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000156076 -0.000000671 -0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013164 0.000018402 -0.000094725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020952 0.000045877 0.000057604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000042559 -0.000040597 -0.000039057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062255 0.000002463 -0.000000371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017145 0.000008960 -0.000019982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001104 -0.000057896 0.000021959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001392 0.000063925 -0.000022539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026929 0.000029070 -0.000035052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027086 -0.000034442 0.000035726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018899 0.000013549 0.000174976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016202 -0.000081418 0.000153180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036547 -0.000000452 -0.000016671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000029843 -0.000014676 0.000012253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002788 0.000029033 -0.000043577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006757 -0.000007248 -0.000066840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003153 -0.000020959 0.000008489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004255 0.000020978 -0.000010085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024395 -0.000004265 0.000002914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006471 -0.000002831 -0.000005088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004782 -0.000005272 -0.000003688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019850 0.000003333 -0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004389 0.000001597 0.000002781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006199 -0.000000089 0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003027 0.000000622 0.000003065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002510 -0.000000987 -0.000000828</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.96107522"
                        y3="2.29244652"
                        z3="0.47820709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.07459505"
                        y3="-3.21719559"
                        z3="1.5564809"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.0522487"
                        y3="3.22726367"
                        z3="-1.55159004"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.65467354"
                        y3="-2.82625279"
                        z3="-0.04132562"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.62731863"
                        y3="2.85061279"
                        z3="0.05457304"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.20942958"
                        y3="0.01524892"
                        z3="0.00812096"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.51729174"
                        y3="-0.01292974"
                        z3="-0.00933739"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.64325438"
                        y3="-2.45767456"
                        z3="0.67676834"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.62339946"
                        y3="2.47273784"
                        z3="-0.66919512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8256736"
                        y3="0.00843752"
                        z3="0.00415476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.08709683"
                        y3="-0.00578038"
                        z3="-0.00469811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.03944971"
                        y3="-1.1278387"
                        z3="0.42189556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.03093252"
                        y3="1.13707455"
                        z3="-0.41817615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3666148"
                        y3="-1.11844103"
                        z3="0.47734413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.37460645"
                        y3="1.113966"
                        z3="-0.48220318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.34264352"
                        y3="-1.16467394"
                        z3="-0.25339562"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.35575442"
                        y3="1.1305052"
                        z3="0.22904406"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.00490059"
                        y3="0.70681052"
                        z3="-1.02001888"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.00585518"
                        y3="-0.66860199"
                        z3="1.04066603"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.76567386"
                        y3="-0.68977106"
                        z3="-0.15509408"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.77326229"
                        y3="0.64080305"
                        z3="0.12393982"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.87777195"
                        y3="-2.01678197"
                        z3="0.82833131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.89238018"
                        y3="2.00729984"
                        z3="-0.83626691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.38680443"
                        y3="0.93481538"
                        z3="-1.90315589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43892826"
                        y3="1.65061739"
                        z3="-0.64076452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.81805512"
                        y3="0.02895436"
                        z3="-1.33893649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.38525511"
                        y3="-0.90207019"
                        z3="1.92062026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.81096462"
                        y3="0.01688261"
                        z3="1.36366202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45064247"
                        y3="-1.60844414"
                        z3="0.66402878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60303687"
                        y3="-1.37176443"
                        z3="-0.30137519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.61837837"
                        y3="1.31401893"
                        z3="0.26622341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1515999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N4O6)]</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="-2.93469"
                        y3="-2.32278"
                        z3="-0.49903"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.96108"
                        y3="2.29245"
                        z3="0.47821"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.07459"
                        y3="-3.2172"
                        z3="1.55648"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.05225"
                        y3="3.22726"
                        z3="-1.55159"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.65467"
                        y3="-2.82625"
                        z3="-0.04133"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.62732"
                        y3="2.85061"
                        z3="0.05457"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.20943"
                        y3="0.01525"
                        z3="0.00812"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.51729"
                        y3="-0.01293"
                        z3="-0.00934"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.64325"
                        y3="-2.45768"
                        z3="0.67677"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.6234"
                        y3="2.47274"
                        z3="-0.6692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.82567"
                        y3="0.00844"
                        z3="0.00416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0871"
                        y3="-0.00578"
                        z3="-0.0047"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.03945"
                        y3="-1.12784"
                        z3="0.4219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.03093"
                        y3="1.13708"
                        z3="-0.41818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.36662"
                        y3="-1.11844"
                        z3="0.47734"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.37461"
                        y3="1.11397"
                        z3="-0.4822"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.34264"
                        y3="-1.16467"
                        z3="-0.2534"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.35575"
                        y3="1.13051"
                        z3="0.22904"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0049"
                        y3="0.70681"
                        z3="-1.02002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.00586"
                        y3="-0.6686"
                        z3="1.04067"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.76567"
                        y3="-0.68977"
                        z3="-0.15509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.77326"
                        y3="0.6408"
                        z3="0.12394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.87777"
                        y3="-2.01678"
                        z3="0.82833"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.89238"
                        y3="2.0073"
                        z3="-0.83627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3868"
                        y3="0.93482"
                        z3="-1.90316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43893"
                        y3="1.65062"
                        z3="-0.64077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.81806"
                        y3="0.02895"
                        z3="-1.33894"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.38525"
                        y3="-0.90207"
                        z3="1.92062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.81097"
                        y3="0.01688"
                        z3="1.36366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45064"
                        y3="-1.60844"
                        z3="0.66403"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60304"
                        y3="-1.37176"
                        z3="-0.30138"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.61838"
                        y3="1.31402"
                        z3="0.26622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1515999999998</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/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/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-28822.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=000018990-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">000018990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000069 0.023627 0.005801</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.682793e-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">1797.0464885069</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-2.934693"
                                 y3="-2.322776"
                                 z3="-0.499028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.961075"
                                 y3="2.292447"
                                 z3="0.478207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.074595"
                                 y3="-3.217196"
                                 z3="1.556481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.052249"
                                 y3="3.227264"
                                 z3="-1.55159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.654674"
                                 y3="-2.826253"
                                 z3="-0.041326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.627319"
                                 y3="2.850613"
                                 z3="0.054573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.20943"
                                 y3="0.015249"
                                 z3="0.008121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.517292"
                                 y3="-0.01293"
                                 z3="-0.009337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.643254"
                                 y3="-2.457675"
                                 z3="0.676768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.623399"
                                 y3="2.472738"
                                 z3="-0.669195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.825674"
                                 y3="0.008438"
                                 z3="0.004155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.087097"
                                 y3="-0.00578"
                                 z3="-0.004698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.03945"
                                 y3="-1.127839"
                                 z3="0.421896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.030933"
                                 y3="1.137075"
                                 z3="-0.418176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.366615"
                                 y3="-1.118441"
                                 z3="0.477344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.374606"
                                 y3="1.113966"
                                 z3="-0.482203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.342644"
                                 y3="-1.164674"
                                 z3="-0.253396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.355754"
                                 y3="1.130505"
                                 z3="0.229044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.004901"
                                 y3="0.706811"
                                 z3="-1.020019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.005855"
                                 y3="-0.668602"
                                 z3="1.040666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.765674"
                                 y3="-0.689771"
                                 z3="-0.155094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.773262"
                                 y3="0.640803"
                                 z3="0.12394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.877772"
                                 y3="-2.016782"
                                 z3="0.828331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.89238"
                                 y3="2.0073"
                                 z3="-0.836267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.386804"
                                 y3="0.934815"
                                 z3="-1.903156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.438928"
                                 y3="1.650617"
                                 z3="-0.640765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.818055"
                                 y3="0.028954"
                                 z3="-1.338936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.385255"
                                 y3="-0.90207"
                                 z3="1.92062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.810965"
                                 y3="0.016883"
                                 z3="1.363662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.450642"
                                 y3="-1.608444"
                                 z3="0.664029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.603037"
                                 y3="-1.371764"
                                 z3="-0.301375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.618378"
                                 y3="1.314019"
                                 z3="0.266223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1515999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.717623 0.000000 4.593419 6.914150 0.000000 6.914227 4.593553 7.154835 0.000000 5.630631 7.616275 2.280893 6.441563 0.000000 7.616194 5.632154 6.440884 2.280893 5.677742 0.000000 6.593467 6.594069 4.171767 4.171711 2.895571 2.894875 0.000000 2.397793 2.397792 5.061695 5.061524 5.887703 5.888207 5.726818 0.000000 4.728456 6.618378 1.293886 6.134607 1.294017 5.434467 3.002557 4.874183 0.000000 6.618317 4.729317 6.134343 1.293887 5.434800 1.294019 3.002250 4.874349 5.110869 0.000000 5.324363 5.324884 3.657670 3.657782 2.953774 2.953495 1.383778 4.343040 2.562694 2.562633 0.000000 3.004404 3.004470 4.174133 4.173997 4.685857 4.686084 4.296598 1.430220 3.732426 3.732479 2.912819 0.000000 4.250857 5.263623 2.377800 4.781394 2.389170 4.299341 2.487302 3.752252 1.482566 3.807313 1.443531 2.441967 0.000000 5.263392 4.251413 4.781302 2.377808 4.299595 2.389174 2.487182 3.752274 3.807370 1.482573 1.443537 2.441953 2.415705 0.000000 2.999792 4.285485 2.765212 5.001490 3.509106 4.989566 3.780677 2.466663 2.423405 4.262778 2.509959 1.410487 1.407189 2.800437 0.000000 4.285502 3.000171 5.001538 2.765056 4.989613 3.509362 3.780597 2.466698 4.262815 2.423479 2.509974 1.410491 2.800471 1.407186 2.429904 0.000000 1.252182 3.554226 5.196201 6.347402 6.226848 7.201238 6.662603 1.437806 5.234141 6.169703 5.306038 2.548015 4.433974 4.945036 3.064778 3.748840 0.000000 3.554227 1.252183 6.347644 5.195916 7.200991 6.227871 6.662901 1.437807 6.169730 5.234538 5.306299 2.548055 4.945213 4.434181 3.748915 3.064864 2.345371 0.000000 7.589980 7.299572 5.533794 3.918342 3.906852 2.765568 1.472448 6.639165 4.297724 2.985486 2.507127 5.240907 3.773455 3.064609 4.968279 4.431151 7.620799 7.477895 0.000000 7.299189 7.590934 3.918377 5.533656 2.766199 3.906100 1.472445 6.639568 2.985814 4.297411 2.507175 5.241210 3.064855 3.773440 4.431499 4.968412 7.478043 7.621601 2.477536 0.000000 2.477395 3.542777 6.589849 7.151335 7.722633 8.199672 8.007870 2.352569 6.700137 7.147448 6.630138 3.744648 5.850153 6.083357 4.464914 4.758355 1.503400 2.334275 8.923089 8.852684 0.000000 3.542771 2.477389 7.150787 6.590429 8.198904 7.723773 8.008002 2.352558 7.146878 6.700919 6.630248 3.744653 6.083132 5.850543 4.757980 4.465363 2.334266 1.503391 8.852635 8.923442 1.359538 0.000000 2.467071 4.799187 2.404773 6.073633 3.726892 6.047801 4.637576 2.721238 2.563773 5.352965 3.476982 2.186752 2.152011 3.891497 1.091554 3.431072 2.823440 4.050303 5.888536 5.070748 4.224200 4.767994 0.000000 4.799409 2.467519 6.073680 2.404492 6.047872 3.727339 4.637467 2.721301 5.353010 2.563921 3.477007 2.186759 3.891534 2.152028 3.431073 1.091557 4.050303 2.823450 5.070345 5.888636 4.768710 4.224992 4.354806 0.000000 7.248779 6.914450 5.878316 3.290755 4.260054 2.842499 2.128390 6.272409 4.604885 2.645272 2.633085 4.950217 3.894930 2.792168 4.895998 4.024849 7.239823 7.074366 1.101799 3.408850 8.494581 8.413218 5.861702 4.538710 0.000000 8.377245 7.511597 6.312070 3.845128 4.856465 2.281537 2.146427 7.180187 5.140987 2.933240 3.153057 5.803894 4.517247 3.453650 5.657835 4.845951 8.284249 7.860290 1.105886 2.897161 9.509889 9.298868 6.623848 5.346802 1.792476 0.000000 8.145010 8.303028 5.738852 4.945271 3.810015 3.834443 2.098196 7.454992 4.508409 4.077556 3.280039 6.054108 4.326263 4.051916 5.612147 5.373544 8.318663 8.395423 1.105630 2.609360 9.683280 9.721508 6.428416 6.064289 1.785331 1.805816 0.000000 6.914828 7.249924 3.291133 5.877972 2.843494 4.259017 2.128389 6.273385 2.646062 4.604412 2.633279 4.950971 2.792838 3.894985 4.025716 4.896378 7.075304 7.241132 3.408785 1.101803 8.413757 8.495288 4.539722 5.861998 4.242100 3.766581 3.680275 0.000000 8.302941 8.146584 4.945392 5.738744 3.834971 3.809468 2.098192 7.455828 4.077947 4.508249 3.280289 6.054755 4.052362 4.326479 5.374184 5.612571 8.395969 8.320025 2.609152 1.105630 9.722037 9.684193 6.064990 6.428810 3.680072 2.612513 2.702634 1.785308 0.000000 7.510402 8.377651 3.844769 6.312061 2.281685 4.855835 2.146439 7.179916 2.933050 5.140704 3.152808 5.803644 3.453381 4.517018 4.845711 5.657595 7.859638 8.284375 2.897431 1.105891 9.298140 9.509533 5.346563 6.623623 3.767009 3.510570 2.613031 1.792494 1.805826 0.000000 2.839639 4.584120 7.172727 8.185776 8.388859 9.257101 8.926319 3.384308 7.392205 8.193709 7.562014 4.727329 6.686199 7.093481 5.300065 5.792067 2.270367 3.404846 9.856439 9.727606 1.089812 2.218072 4.901062 5.821896 9.418240 10.492427 10.565874 9.270775 10.637299 10.102697 0.000000 4.584109 2.839633 8.184898 7.173717 9.256340 8.390318 8.926568 3.384296 8.193017 7.393306 7.562217 4.727343 7.093206 6.686782 5.791584 5.300689 3.404833 2.270358 9.727827 9.856795 2.218059 1.089810 5.820957 4.902161 9.270561 10.103728 10.637061 9.418784 10.566841 10.492102 2.745147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N4O6</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="-3.04367"
                                 y3="2.146675"
                                 z3="0.977472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.044126"
                                 y3="-2.146921"
                                 z3="-0.977267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.967298"
                                 y3="3.48237"
                                 z3="-0.819064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.96766"
                                 y3="-3.482734"
                                 z3="0.817699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.544476"
                                 y3="2.760922"
                                 z3="0.662319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.545674"
                                 y3="-2.760155"
                                 z3="-0.662241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.113519"
                                 y3="0.000103"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.613299"
                                 y3="-0.00026"
                                 z3="0.000303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.537075"
                                 y3="2.552568"
                                 z3="-0.122672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.537706"
                                 y3="-2.552432"
                                 z3="0.122193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.72974"
                                 y3="0.000072"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.183079"
                                 y3="-0.000219"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.939133"
                                 y3="1.196578"
                                 z3="-0.164624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.939357"
                                 y3="-1.196621"
                                 z3="0.164355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.466694"
                                 y3="1.193513"
                                 z3="-0.226449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.466466"
                                 y3="-1.193857"
                                 z3="0.226212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.445108"
                                 y3="1.067681"
                                 z3="0.484949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.445335"
                                 y3="-1.068319"
                                 z3="-0.483695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.909317"
                                 y3="-0.894587"
                                 z3="0.857134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.909641"
                                 y3="0.894917"
                                 z3="-0.8563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.865453"
                                 y3="0.61941"
                                 z3="0.280292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.865574"
                                 y3="-0.619024"
                                 z3="-0.280622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.981256"
                                 y3="2.144429"
                                 z3="-0.376367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.980852"
                                 y3="-2.144879"
                                 z3="0.376078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.289701"
                                 y3="-1.311257"
                                 z3="1.667334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.34918"
                                 y3="-1.731871"
                                 z3="0.28402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.71812"
                                 y3="-0.298595"
                                 z3="1.318705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.290544"
                                 y3="1.31102"
                                 z3="-1.667194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.719124"
                                 y3="0.299169"
                                 z3="-1.316994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.348605"
                                 y3="1.732594"
                                 z3="-0.283063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.706638"
                                 y3="1.249932"
                                 z3="0.567589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.706895"
                                 y3="-1.248921"
                                 z3="-0.568884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1515999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4170584 0.2100790 0.1481956</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= 11628 NPrTT= 61218 LenC2= 10030 LenP2D= 32494.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.59D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 232 232 233 233 233 MxSgAt= 32 MxSgA2= 32.</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">-1131.39995656630</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.50310821696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103151650664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.57980135402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.923306862945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.68381618547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.895985168553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.68398305078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166865311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.40713763748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">19.276845413295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.80076777774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.393630140256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.77687287152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.976105093785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.51108580250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.734212930973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.76262919164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.251543389142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.46667442182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.295954769818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.67137028770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204695865878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.04401440610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372644118402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.04907983186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005065425758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06721402670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018134194838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06755723140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343204702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06914672707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001589495670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06969071266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543985595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06978027755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089564883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06978981984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009542296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979169660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001876761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979207867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.06979212780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1132.06979213</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.127232060149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.241685294334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.185336953550e+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=425390986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194686 IEndB=      194686 NGot=   939524096 MDV=   521131751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131751 LenY=   521073710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523532 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=425206024.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 1.24D+03 2.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.22D+03 8.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 3.78D+00 2.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 3.64D-03 6.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 1.66D-06 1.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 1.27D-10 1.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 3.42D-14 3.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.28D-14 1.01D-09 XBig12= 1.82D-16 1.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 500 with 99 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 199.69 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">268.071 0.002 228.386 0.014 4.407 102.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">539.102 0.049 631.663 0.038 23.989 246.344</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">PT2957.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 09:15:33 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.81116 -18.81115 -18.80903 -18.80902 -18.80441 -18.80440 -14.22158 -14.22156 -14.09322 -14.06840 -10.05959 -10.05957 -10.01289 -9.99582 -9.99497 -9.99494 -9.97315 -9.97265 -9.95914 -9.95911 -9.94834 -9.94834 -1.11878 -1.11857 -1.02096 -1.00415 -0.96289 -0.96239 -0.92392 -0.91130 -0.84047 -0.79699 -0.78129 -0.73402 -0.69179 -0.68414 -0.66561 -0.65078 -0.64033 -0.59537 -0.58302 -0.54780 -0.53777 -0.51095 -0.50549 -0.49112 -0.48253 -0.47698 -0.47046 -0.47024 -0.45789 -0.45496 -0.45230 -0.44769 -0.44405 -0.43097 -0.41950 -0.41814 -0.41313 -0.39926 -0.38633 -0.38205 -0.37980 -0.37844 -0.37535 -0.36413 -0.31886 -0.30189 -0.28944 -0.27937 -0.27656 -0.27407 -0.27373 -0.26989 -0.25753 -0.25492 -0.24549 -0.24491 -0.21055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.16453 -0.14893 -0.14139 -0.07917 -0.07480 -0.02527 -0.01662 0.01913 0.04781 0.05517 0.07051 0.07294 0.07432 0.08525 0.09452 0.09525 0.11324 0.11495 0.11855 0.12441 0.12764 0.13213 0.14439 0.14534 0.14699 0.15701 0.15817 0.17915 0.18876 0.19066 0.19883 0.21051 0.21839 0.21858 0.22922 0.23058 0.23800 0.23997 0.24509 0.25403 0.26778 0.27816 0.28351 0.29208 0.29539 0.30005 0.30274 0.31028 0.31413 0.32080 0.33501 0.33730 0.34921 0.35505 0.36410 0.36812 0.37042 0.37945 0.39127 0.39638 0.40457 0.40572 0.42889 0.43101 0.43404 0.43679 0.44543 0.45019 0.47954 0.48556 0.50157 0.50262 0.50809 0.53145 0.54481 0.55113 0.55876 0.57021 0.58608 0.60148 0.60204 0.60520 0.61280 0.63240 0.63340 0.63847 0.65547 0.66961 0.67809 0.70873 0.71401 0.73288 0.75028 0.75153 0.76307 0.76421 0.77734 0.79358 0.79865 0.82262 0.83061 0.84501 0.86018 0.86308 0.87591 0.89260 0.89585 0.90035 0.90445 0.93202 0.93723 0.97620 1.00021 1.01651 1.02589 1.02826 1.04164 1.06843 1.08433 1.10508 1.12104 1.12195 1.15595 1.15922 1.16680 1.25887 1.27605 1.28877 1.31147 1.38048 1.39834 1.40608 1.52133 1.57186 1.60360 1.63409 1.64648 1.70715 1.70833 22.21506 22.32012 22.40147 22.45967 22.50645 22.54672 22.55144 22.57262 22.64014 22.64222 22.67064 22.74284 31.30377 31.34479 31.47258 31.52424 41.44759 41.45685 41.49379 41.50170 41.52675 41.53208</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.168902 -0.168884 -0.192579 -0.192606 -0.203805 -0.203804 -0.126028 -0.362823 -0.001785 -0.001766 0.258223 0.614236 0.297400 0.297306 -0.556952 -0.556919 0.162041 0.162111 -0.646186 -0.646173 -0.245515 -0.245576 0.320397 0.320439 0.246632 0.273214 0.241548 0.246625 0.241547 0.273214 0.282684 0.282683</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O O N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.168902 -0.168884 -0.192579 -0.192606 -0.203805 -0.203804 -0.126028 -0.362823 -0.001785 -0.001766 0.258223 0.614236 0.297400 0.297306 -0.236555 -0.236480 0.162041 0.162111 0.115208 0.115212 0.037169 0.037107</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">-7.86801953e-01 2.73643492e-04 5.99146603e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68071074e+02 2.26721514e-03 2.28386315e+02 1.42824470e-02 4.40655347e+00 1.02601221e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.4194 -6.8665 -6.4190 -0.0009 -0.0008 -0.0002 26.1522 34.5491 66.9655</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">26.1482 34.5207 66.9654 68.8454 75.1488 80.0702 122.9040 127.9581 165.9008 169.8523 198.7391 218.4806 237.2752 250.5026 252.6851 261.6365 284.8651 287.1983 297.0946 352.6085 366.6671 384.6595 398.8719 403.1251 436.6269 440.4344 513.5718 547.5606 587.5639 599.4758 614.8197 642.3088 663.1860 667.5169 686.1927 699.0598 699.1224 725.2628 734.1308 739.6314 821.3937 826.1952 871.0884 913.1409 929.6184 943.9214 950.9628 999.5239 1007.9891 1063.7831 1071.6772 1088.7427 1093.1344 1095.0760 1126.4845 1169.5007 1171.6311 1192.6608 1195.4304 1222.2102 1248.4071 1288.1177 1337.5188 1352.4072 1353.9950 1370.1387 1393.0235 1422.9092 1430.2686 1441.8090 1465.5401 1469.1873 1478.1594 1479.8205 1536.1211 1537.5561 1587.5685 1625.4457 1626.2211 1678.1054 2971.2914 2977.6311 3057.3859 3059.8107 3101.8579 3105.4110 3198.7035 3200.1668 3209.8179 3237.2144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">11.7852 6.3102 7.5665 7.6893 7.3131 7.9201 5.4304 9.7344 6.8138 5.7329 5.7572 7.7288 2.0195 1.7325 1.8658 1.8492 4.2517 3.5723 9.2478 5.2152 5.3765 5.4719 5.0792 6.8905 7.5392 4.6295 5.6978 4.0926 4.3427 10.3987 3.2753 3.5126 6.6455 10.2397 7.5964 9.1289 7.4014 9.0344 7.1719 6.5686 8.6352 1.9771 11.6457 1.6922 1.4043 1.3133 3.5842 3.8429 4.7025 1.5049 1.3716 1.2935 5.2098 2.3567 1.3944 3.8166 1.7350 5.6959 5.0375 5.5717 2.2974 1.7043 3.3686 8.8964 8.8748 4.7066 3.5593 3.5860 1.2293 1.4671 1.0562 1.1210 1.0725 1.1309 3.0523 8.2981 6.9401 7.0079 11.4350 11.6234 1.0341 1.0349 1.1011 1.1018 1.1001 1.1002 1.0919 1.0933 1.0898 1.1108</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0047 0.0044 0.0200 0.0215 0.0243 0.0299 0.0483 0.0939 0.1105 0.0974 0.1340 0.2174 0.0670 0.0641 0.0702 0.0746 0.2033 0.1736 0.4809 0.3820 0.4259 0.4770 0.4761 0.6598 0.8468 0.5291 0.8854 0.7230 0.8833 2.2018 0.7294 0.8538 1.7221 2.6882 2.1074 2.6284 2.1314 2.7999 2.2773 2.1172 3.4326 0.7951 5.2064 0.8313 0.7150 0.6894 1.9097 2.2620 2.8151 1.0034 0.9281 0.9034 3.6679 1.6651 1.0425 3.0756 1.4032 4.7736 4.2414 4.9038 2.1096 1.6661 3.5506 9.5870 9.5861 5.2058 4.0694 4.2778 1.4817 1.7970 1.3366 1.4256 1.3807 1.4591 4.2435 11.5583 10.3058 10.9089 17.8174 19.2850 5.3790 5.4059 6.0645 6.0777 6.2363 6.2511 6.5823 6.5966 6.6153 6.8584</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.1612 4.6282 0.5411 0.0222 6.1532 2.0545 7.2050 8.1177 0.2161 0.9163 2.0588 4.3563 2.6407 3.4965 1.0143 2.7446 0.0989 6.6718 0.2275 3.0084 0.0070 2.6089 22.8602 1.0353 0.0156 2.0557 3.2023 2.0220 10.7314 22.2277 10.9060 0.7519 0.0348 10.2346 55.1195 2.2889 3.6958 7.8138 1.1422 11.8914 2.6243 67.0596 27.0850 23.8507 0.7671 0.2563 31.3811 8.4951 21.6847 9.4541 55.2361 0.0178 66.6330 30.2999 5.3824 170.1995 5.8976 119.5950 390.1553 15.9785 55.6690 2.0904 222.3585 154.8078 1.8522 15.5065 100.4383 6.6301 10.1770 160.1230 25.4715 23.6597 14.8577 3.8595 392.9961 61.1277 15.1519 11.3579 367.8008 2.2304 35.4690 59.8804 30.3128 3.9477 8.0859 14.4898 18.7953 0.4978 0.2362 0.1003</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000013657 -0.000004537 0.000035574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000025108 -0.000012345 0.000010930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000004556 0.000029094 -0.000011146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000011829 -0.000005204 0.000002555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000012103 0.000006644 -0.000000192</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.961075"
                        y3="2.292447"
                        z3="0.478207"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.074595"
                        y3="-3.217196"
                        z3="1.556481"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.052249"
                        y3="3.227264"
                        z3="-1.55159"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.654674"
                        y3="-2.826253"
                        z3="-0.041326"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.627319"
                        y3="2.850613"
                        z3="0.054573"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.20943"
                        y3="0.015249"
                        z3="0.008121"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.517292"
                        y3="-0.01293"
                        z3="-0.009337"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.643254"
                        y3="-2.457675"
                        z3="0.676768"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.623399"
                        y3="2.472738"
                        z3="-0.669195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.825674"
                        y3="0.008438"
                        z3="0.004155"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.087097"
                        y3="-0.00578"
                        z3="-0.004698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.03945"
                        y3="-1.127839"
                        z3="0.421896"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.030933"
                        y3="1.137075"
                        z3="-0.418176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.366615"
                        y3="-1.118441"
                        z3="0.477344"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.374606"
                        y3="1.113966"
                        z3="-0.482203"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.342644"
                        y3="-1.164674"
                        z3="-0.253396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.355754"
                        y3="1.130505"
                        z3="0.229044"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.004901"
                        y3="0.706811"
                        z3="-1.020019"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.005855"
                        y3="-0.668602"
                        z3="1.040666"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.765674"
                        y3="-0.689771"
                        z3="-0.155094"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.773262"
                        y3="0.640803"
                        z3="0.12394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.877772"
                        y3="-2.016782"
                        z3="0.828331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.89238"
                        y3="2.0073"
                        z3="-0.836267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.386804"
                        y3="0.934815"
                        z3="-1.903156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.438928"
                        y3="1.650617"
                        z3="-0.640765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.818055"
                        y3="0.028954"
                        z3="-1.338936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.385255"
                        y3="-0.90207"
                        z3="1.92062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.810965"
                        y3="0.016883"
                        z3="1.363662"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.450642"
                        y3="-1.608444"
                        z3="0.664029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.603037"
                        y3="-1.371764"
                        z3="-0.301375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.618378"
                        y3="1.314019"
                        z3="0.266223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1515999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,15,16,12,13,14,17,18,11,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s8;s9s11;s10s11;s12s13;s12s14;s1s8;s2s8;s7;s7;s17;s18s21;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
