<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="P"
                        id="a1"
                        x3="4.8939"
                        y3="0.16336"
                        z3="-0.21342"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.88892"
                        y3="-0.18871"
                        z3="1.37142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.6467"
                        y3="-0.73853"
                        z3="-0.87131"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.54309"
                        y3="0.39368"
                        z3="1.37744"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.45087"
                        y3="-2.44748"
                        z3="-0.91543"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.47777"
                        y3="1.64652"
                        z3="-0.82397"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.22832"
                        y3="-0.34413"
                        z3="-0.49744"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.04393"
                        y3="-2.18253"
                        z3="0.75318"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.90877"
                        y3="0.09126"
                        z3="-0.0755"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.96464"
                        y3="2.08279"
                        z3="-0.57074"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.89826"
                        y3="-1.30132"
                        z3="0.42563"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.99497"
                        y3="-0.00065"
                        z3="0.12871"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.0295"
                        y3="2.31317"
                        z3="-0.5422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.38457"
                        y3="-0.20198"
                        z3="-0.44721"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.29536"
                        y3="-0.33713"
                        z3="1.09688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.18273"
                        y3="-1.05289"
                        z3="-0.90638"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.1610"
                        y3="-0.83887"
                        z3="0.27096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.17816"
                        y3="0.7172"
                        z3="1.75626"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.28723"
                        y3="-0.15385"
                        z3="0.0763"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.78654"
                        y3="1.49236"
                        z3="-0.44286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.93172"
                        y3="1.09801"
                        z3="-0.26147"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.34004"
                        y3="1.16654"
                        z3="-0.22953"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.27951"
                        y3="-1.29599"
                        z3="0.47206"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.27737"
                        y3="0.84695"
                        z3="-0.81959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.58639"
                        y3="-1.36482"
                        z3="1.43717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7792"
                        y3="-0.77719"
                        z3="-1.90241"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.24781"
                        y3="-1.80777"
                        z3="0.6654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.94258"
                        y3="1.75977"
                        z3="1.47422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.20805"
                        y3="0.63353"
                        z3="2.86249"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.40397"
                        y3="-2.61135"
                        z3="-1.14306"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.18582"
                        y3="1.94259"
                        z3="-0.57823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15874"
                        y3="2.14401"
                        z3="-1.34012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.01802"
                        y3="-0.03579"
                        z3="0.17461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.51281"
                        y3="3.15196"
                        z3="-0.78695"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.03127"
                        y3="2.37775"
                        z3="-0.5017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 N 5 O 7 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1100609999998</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/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/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-26994.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=000191202.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">000191202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 3 4 5 5 6 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 6 7 15 17 14 18 16 30 32 23 17 19 20 20 21 19 23 22 23 33 22 34 35 15 16 24 18 25 17 26 27 28 29 21 31 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6738 1.6453 1.657 1.4556 1.4407 1.4709 1.4355 1.453 1.4202 0.9935 0.9887 1.2039 1.4593 1.4083 1.4536 1.324 1.4145 1.3461 1.382 1.3855 1.5191 1.0247 1.374 1.0151 1.0047 1.5526 1.5425 1.1182 1.525 1.121 1.5735 1.1095 1.1231 1.1054 1.1098 1.448 1.0801 1.4103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 3 4 4 6 15 1 1 16 1 17 17 19 20 19 22 22 23 22 22 34 3 3 3 15 15 16 2 2 2 14 14 18 5 5 5 14 14 17 2 2 2 9 9 16 4 4 4 15 15 28 9 9 11 9 9 10 10 10 19 12 12 13 8 8 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 6 7 6 7 7 17 14 18 30 32 19 20 20 21 23 23 33 33 34 35 35 15 16 24 16 24 24 14 18 25 18 25 25 14 17 26 17 26 26 9 16 27 16 27 27 15 28 29 28 29 29 11 21 21 10 31 31 19 22 22 13 21 21 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.253 98.6465 114.7416 100.2199 115.654 118.0591 107.1584 109.7313 118.9184 110.1544 118.0176 125.5222 127.7861 106.0991 106.0683 117.3281 123.6525 120.8254 115.5219 119.2762 123.0124 117.6543 108.1678 113.0111 109.6648 101.7281 114.038 110.0986 103.6892 114.2996 106.8608 109.6682 111.5178 110.6258 113.3595 105.1252 107.8774 102.0149 114.428 113.6878 104.991 107.3715 107.3792 112.6476 111.4937 112.444 106.0889 110.1003 102.5797 114.73 113.232 109.3396 128.3623 105.0737 126.5457 112.299 120.6088 127.0919 110.4022 130.8327 118.7632 121.6456 115.9091 122.4437 129.7621 112.4368 117.8009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">4 6 7 3 6 7 3 4 7 17 17 17 15 15 15 1 1 1 1 1 1 30 30 30 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 23 23 19 19 23 23 33 33 22 22 33 33 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 2 2 2 14 14 14 25 25 25 5 5 5 14 14 14 26 26 26 9 9 11 11 10 10 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">3 3 3 4 4 4 6 6 6 15 15 15 17 17 17 14 14 14 18 18 18 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 22 22 23 23 23 23 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">14 14 14 18 18 18 32 32 32 14 18 25 9 16 27 15 16 24 15 28 29 14 17 26 2 16 27 2 16 27 11 21 11 21 10 31 10 31 9 31 19 22 9 21 8 12 13 21 13 21 8 11 8 11 12 21 12 21 2 18 25 2 18 25 2 18 25 5 17 26 5 17 26 5 17 26 4 28 29 4 28 29 4 28 29 2 9 27 2 9 27 2 9 27 10 22 10 22 12 13 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">45.8998 -57.7006 175.8611 -42.0289 60.4424 -171.4732 -125.634 124.9604 -1.5243 36.4264 155.7711 -81.4971 -135.6292 -15.5332 105.603 -62.9701 -174.7966 61.9572 51.3361 -73.3573 170.3483 -32.7435 -143.3305 95.0371 -114.85 128.6219 1.1121 55.0734 -61.4547 171.0355 -7.4608 174.0294 -179.1861 2.3042 -173.8457 5.9682 -2.3692 177.4447 1.2959 -178.5033 0.2419 179.7341 -178.3116 -0.1029 -179.9359 -0.0906 179.4891 -0.0616 -0.348 -179.8987 -179.9498 0.179 -0.1047 -179.976 179.127 -1.3518 1.9429 -178.5359 -162.2789 75.2523 -47.6382 -43.0488 -165.5176 71.5918 75.4334 -47.0354 -169.926 35.266 147.7554 -89.0281 -80.4651 32.0243 155.2409 158.2717 -89.2389 33.9777 179.4144 -58.8073 67.6688 -64.6648 57.1135 -176.4104 58.7519 -179.4698 -52.9937 106.877 -138.023 -11.0172 -11.6422 103.4578 -129.5364 -135.3587 -20.2587 106.7471 -1.6686 178.7697 179.7859 0.2242 -179.5808 0.8724 -0.1238 -179.6706</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 71394 LenC2= 11384 LenP2D= 36058.</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= 262 RedAO= T EigKep= 1.56D-03 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 10 out of a maximum of 210</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="99">0.00363 0.00446 0.00842 0.00848 0.00965 0.01005 0.01201 0.01263 0.01572 0.01711 0.01741 0.01942 0.02032 0.02035 0.02068 0.02099 0.02611 0.02969 0.03483 0.03921 0.04404 0.04543 0.04883 0.05080 0.05327 0.05346 0.05522 0.06000 0.06020 0.06056 0.06263 0.06872 0.07342 0.08334 0.09052 0.10995 0.11338 0.12178 0.12786 0.13118 0.14262 0.15236 0.15784 0.15995 0.16001 0.16005 0.16261 0.16283 0.16656 0.18076 0.19119 0.19151 0.20643 0.22537 0.23540 0.24187 0.24468 0.24915 0.24969 0.24990 0.25026 0.25464 0.26241 0.27058 0.27982 0.29316 0.31407 0.31569 0.31783 0.32635 0.32664 0.33085 0.33193 0.33940 0.34469 0.36006 0.36243 0.37131 0.37271 0.37612 0.39574 0.40223 0.41190 0.41666 0.42448 0.42844 0.43597 0.44556 0.45143 0.46421 0.46992 0.47484 0.48888 0.49648 0.50213 0.54442 0.58105 0.77882 1.01845</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.54074691D-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">0.00130536 0.00000220 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000177 0.00000072 0.00000072</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">3.31575 3.27183 3.27312 2.97234 2.77550 2.85555 2.79463 2.84277 2.75434 1.87791 1.87206 2.37776 2.73148 2.66500 2.67641 2.52707 2.66536 2.53586 2.62258 2.60177 2.82069 1.93634 2.58448 1.92673 1.92160 2.91567 2.90887 2.09333 2.88770 2.09557 2.96127 2.08896 2.08783 2.08847 2.07799 2.69793 2.05467 2.65939 1.81644 1.75110 2.01047 1.78841 2.01488 2.04558 1.84297 1.94368 2.10173 1.89032 2.00041 2.17212 2.24336 1.86620 1.81626 2.01466 2.20428 2.12041 1.95849 2.04918 2.15069 2.08328 1.95426 1.95196 1.91330 1.77670 1.92212 1.94247 1.78041 1.97451 1.93819 1.94606 1.90534 1.91520 1.92964 1.86211 1.94428 1.78532 1.97687 1.95661 1.88349 1.85671 1.91661 2.01969 1.87706 1.90905 1.86189 1.91579 1.81100 1.95912 1.97990 1.92832 2.20872 1.81398 2.26046 1.97297 2.13268 2.17722 1.95527 2.28080 2.04709 2.13796 2.00261 2.14262 2.22420 2.02172 2.03726 0.72654 -1.11967 2.95013 -0.71175 1.10633 -2.93261 -2.23178 2.18276 -0.04205 0.69778 2.79028 -1.33037 -2.48629 -0.30848 1.75565 -1.03731 -3.01874 1.10134 0.89983 -1.22683 2.99528 -0.83829 -2.76648 1.37612 -1.99355 2.21278 0.07319 1.08123 -0.99563 -3.13522 -0.04910 3.10001 -3.13607 0.01304 -3.09561 0.02032 -0.01160 3.10433 0.00444 -3.11072 0.00441 3.13752 -3.13710 -0.00496 -3.13836 0.00331 3.14157 0.00022 0.00018 -3.14117 3.14034 -0.00133 -0.00144 3.14008 3.13777 -0.00409 0.00399 -3.13787 -2.91207 1.25876 -0.86021 -0.82453 -2.93689 1.22733 1.23749 -0.87487 -2.99383 0.72548 2.70307 -1.47075 -1.36369 0.61390 2.72327 2.87212 -1.43348 0.67589 -3.09197 -0.99295 1.20826 -1.09710 1.00192 -3.08005 1.01612 3.11515 -0.96682 1.82207 -2.36960 -0.24703 -0.20496 1.88656 -2.27406 -2.32827 -0.23676 1.88581 -0.01116 3.13767 3.13826 0.00390 -3.13392 0.00792 -0.00117 3.14067</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">-0.00003 0.00008 0.00000 0.00038 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00003 0.00028 0.00004 0.00004 -0.00003 0.00006 -0.00002 0.00001 -0.00011 -0.00006 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00005 0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00004 0.00000 -0.00005 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00005 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 -0.00010 -0.00005 -0.00009 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="207">-0.00026 0.00015 0.00001 0.00031 0.00003 0.00013 -0.00011 -0.00008 0.00007 0.00007 -0.00003 0.00021 0.00006 0.00008 -0.00004 0.00005 -0.00006 0.00000 -0.00020 -0.00010 0.00009 0.00003 0.00000 -0.00001 -0.00003 0.00016 -0.00012 -0.00003 0.00011 -0.00009 0.00006 0.00001 -0.00006 -0.00002 0.00002 0.00004 -0.00005 0.00011 -0.00022 -0.00031 0.00025 0.00031 -0.00005 -0.00002 0.00010 0.00001 0.00007 0.00029 0.00017 -0.00003 0.00013 -0.00017 -0.00021 -0.00009 0.00002 0.00011 -0.00013 -0.00005 -0.00005 0.00009 0.00004 0.00009 -0.00012 0.00021 -0.00008 -0.00011 0.00024 0.00020 -0.00019 -0.00027 0.00012 -0.00009 -0.00027 0.00006 -0.00015 0.00014 0.00016 0.00008 -0.00001 0.00006 -0.00019 -0.00005 -0.00004 0.00021 -0.00030 0.00027 -0.00016 -0.00001 0.00003 0.00016 -0.00012 0.00000 0.00011 0.00025 0.00003 -0.00027 0.00013 -0.00005 -0.00008 0.00009 -0.00004 -0.00006 0.00013 -0.00021 0.00007 0.00011 -0.00006 0.00004 -0.00048 -0.00078 -0.00059 -0.00404 -0.00380 -0.00397 -0.00068 -0.00075 -0.00087 0.00035 0.00033 0.00051 -0.00019 -0.00053 -0.00035 0.00063 0.00067 0.00044 -0.00213 -0.00220 -0.00225 0.00155 0.00151 0.00130 0.00006 0.00002 -0.00019 -0.00119 -0.00097 0.00002 0.00024 0.00106 0.00135 -0.00023 0.00006 0.00010 -0.00020 0.00006 0.00013 0.00020 -0.00007 0.00001 0.00019 -0.00006 0.00015 -0.00007 0.00014 -0.00009 -0.00025 -0.00008 -0.00024 0.00020 -0.00003 0.00008 -0.00015 0.00049 0.00024 0.00045 0.00073 0.00048 0.00069 0.00067 0.00042 0.00063 -0.00035 -0.00032 -0.00005 -0.00056 -0.00053 -0.00026 -0.00053 -0.00050 -0.00023 -0.00057 -0.00044 -0.00020 -0.00031 -0.00018 0.00005 -0.00040 -0.00026 -0.00003 -0.00009 -0.00009 -0.00001 0.00013 0.00013 0.00020 -0.00019 -0.00019 -0.00011 -0.00020 -0.00025 0.00003 -0.00002 -0.00008 0.00013 -0.00001 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">-0.00037 0.00016 0.00005 0.00033 0.00003 0.00020 -0.00007 -0.00008 0.00007 0.00008 -0.00016 0.00036 0.00004 0.00009 -0.00011 0.00008 -0.00002 -0.00004 -0.00029 -0.00017 0.00025 0.00005 -0.00001 0.00002 0.00001 0.00014 -0.00015 -0.00003 0.00030 -0.00007 0.00000 0.00002 -0.00002 0.00002 -0.00005 -0.00007 -0.00002 0.00018 -0.00075 -0.00027 0.00035 0.00044 0.00004 0.00008 0.00015 0.00038 0.00042 0.00004 0.00064 -0.00003 0.00002 -0.00011 -0.00015 -0.00003 0.00015 0.00013 -0.00029 -0.00014 -0.00008 0.00023 -0.00007 0.00015 -0.00015 0.00011 -0.00013 0.00011 0.00019 0.00027 0.00003 -0.00030 0.00008 -0.00025 -0.00024 0.00008 0.00004 0.00003 0.00023 -0.00016 0.00015 0.00004 -0.00013 -0.00010 -0.00014 0.00016 -0.00042 0.00030 -0.00012 -0.00010 0.00005 0.00028 -0.00021 0.00001 0.00020 0.00015 0.00003 -0.00017 0.00008 0.00004 -0.00013 0.00014 -0.00011 -0.00004 0.00029 -0.00020 -0.00009 0.00040 0.00021 0.00010 -0.00083 -0.00120 -0.00072 -0.00531 -0.00455 -0.00502 -0.00096 -0.00107 -0.00117 0.00103 0.00103 0.00118 -0.00042 -0.00060 -0.00074 0.00091 0.00112 0.00072 -0.00223 -0.00220 -0.00207 0.00222 0.00212 0.00208 -0.00041 -0.00052 -0.00055 -0.00221 -0.00162 -0.00006 0.00053 0.00203 0.00231 -0.00024 0.00004 -0.00018 -0.00046 0.00054 0.00042 0.00040 -0.00034 -0.00027 0.00048 0.00009 0.00011 -0.00008 -0.00007 0.00025 -0.00041 0.00041 -0.00024 0.00011 0.00010 0.00008 0.00007 0.00025 -0.00004 0.00042 0.00045 0.00017 0.00062 0.00059 0.00030 0.00075 0.00020 0.00021 0.00016 0.00015 0.00016 0.00010 0.00019 0.00021 0.00015 -0.00032 -0.00029 0.00005 -0.00011 -0.00007 0.00026 -0.00037 -0.00034 0.00000 -0.00094 -0.00077 -0.00090 -0.00072 -0.00055 -0.00068 -0.00093 -0.00077 -0.00090 -0.00068 -0.00058 -0.00006 0.00004 0.00021 0.00022 0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">3.31537 3.27199 3.27317 2.97267 2.77554 2.85575 2.79456 2.84269 2.75441 1.87799 1.87190 2.37812 2.73152 2.66509 2.67630 2.52715 2.66534 2.53582 2.62229 2.60160 2.82093 1.93639 2.58448 1.92674 1.92161 2.91582 2.90872 2.09329 2.88799 2.09550 2.96127 2.08899 2.08781 2.08849 2.07794 2.69787 2.05465 2.65957 1.81568 1.75084 2.01082 1.78885 2.01492 2.04567 1.84312 1.94405 2.10214 1.89036 2.00105 2.17209 2.24338 1.86609 1.81611 2.01463 2.20444 2.12054 1.95821 2.04904 2.15061 2.08351 1.95419 1.95211 1.91315 1.77682 1.92199 1.94259 1.78061 1.97479 1.93822 1.94575 1.90543 1.91495 1.92940 1.86219 1.94432 1.78535 1.97710 1.95644 1.88365 1.85675 1.91649 2.01959 1.87692 1.90921 1.86147 1.91609 1.81088 1.95901 1.97995 1.92859 2.20851 1.81399 2.26066 1.97313 2.13271 2.17704 1.95535 2.28084 2.04697 2.13810 2.00250 2.14258 2.22449 2.02153 2.03717 0.72694 -1.11947 2.95022 -0.71259 1.10513 -2.93333 -2.23708 2.17822 -0.04707 0.69682 2.78920 -1.33154 -2.48526 -0.30745 1.75683 -1.03773 -3.01935 1.10059 0.90074 -1.22571 2.99600 -0.84052 -2.76867 1.37405 -1.99132 2.21490 0.07527 1.08082 -0.99614 -3.13577 -0.05131 3.09840 -3.13613 0.01357 -3.09358 0.02262 -0.01184 3.10437 0.00426 -3.11118 0.00495 3.13795 -3.13669 -0.00530 -3.13863 0.00379 -3.14153 0.00033 0.00009 -3.14124 3.14059 -0.00174 -0.00103 3.13983 3.13789 -0.00398 0.00407 -3.13780 -2.91182 1.25872 -0.85979 -0.82408 -2.93672 1.22796 1.23808 -0.87457 -2.99308 0.72568 2.70328 -1.47060 -1.36354 0.61406 2.72337 2.87231 -1.43327 0.67604 -3.09230 -0.99323 1.20831 -1.09721 1.00185 -3.07979 1.01575 3.11481 -0.96683 1.82113 -2.37037 -0.24793 -0.20568 1.88601 -2.27474 -2.32921 -0.23752 1.88491 -0.01184 3.13709 3.13820 0.00394 -3.13371 0.00814 -0.00109 3.14077</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">0.000385 0.000041 0.005492 0.001306</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.118829e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 3 4 5 5 6 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 6 7 15 17 14 18 16 30 32 23 17 19 20 20 21 19 23 22 23 33 22 34 35 15 16 24 18 25 17 26 27 28 29 21 31 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7546 1.7314 1.7321 1.5729 1.4687 1.5111 1.4789 1.5043 1.4575 0.9937 0.9907 1.2583 1.4454 1.4103 1.4163 1.3373 1.4104 1.3419 1.3878 1.3768 1.4926 1.0247 1.3677 1.0196 1.0169 1.5429 1.5393 1.1077 1.5281 1.1089 1.567 1.1054 1.1048 1.1052 1.0996 1.4277 1.0873 1.4073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 3 4 4 6 15 1 1 16 1 17 17 19 20 19 22 22 23 22 22 34 3 3 3 15 15 16 2 2 2 14 14 18 5 5 5 14 14 17 2 2 2 9 9 16 4 4 4 15 15 28 9 9 11 9 9 10 10 10 19 12 12 13 8 8 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 6 7 6 7 7 17 14 18 30 32 19 20 20 21 23 23 33 33 34 35 35 15 16 24 16 24 24 14 18 25 18 25 25 14 17 26 17 26 26 9 16 27 16 27 27 15 28 29 28 29 29 11 21 21 10 31 31 19 22 22 13 21 21 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">104.0741 100.3307 115.1917 102.4685 115.4439 117.2034 105.5943 111.3645 120.4201 108.3074 114.6153 124.4533 128.5352 106.9253 104.064 115.4314 126.2961 121.4906 112.2133 117.4094 123.2257 119.3634 111.9707 111.8391 109.6241 101.7976 110.1293 111.2955 102.0101 113.1313 111.05 111.5009 109.1682 109.7329 110.5601 106.691 111.3991 102.2912 113.2661 112.1053 107.9163 106.3816 109.8138 115.7195 107.5476 109.3803 106.6784 109.7666 103.7626 112.2491 113.4399 110.4844 126.5503 103.9334 129.5147 113.0431 122.1937 124.7453 112.0285 130.68 117.2899 122.496 114.741 122.763 127.4373 115.8362 116.7264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">4 6 7 3 6 7 3 4 7 17 17 17 15 15 15 1 1 1 1 1 1 30 30 30 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 23 23 19 19 23 23 33 33 22 22 33 33 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 2 2 2 14 14 14 25 25 25 5 5 5 14 14 14 26 26 26 9 9 11 11 10 10 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">3 3 3 4 4 4 6 6 6 15 15 15 17 17 17 14 14 14 18 18 18 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 22 22 23 23 23 23 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">14 14 14 18 18 18 32 32 32 14 18 25 9 16 27 15 16 24 15 28 29 14 17 26 2 16 27 2 16 27 11 21 11 21 10 31 10 31 9 31 19 22 9 21 8 12 13 21 13 21 8 11 8 11 12 21 12 21 2 18 25 2 18 25 2 18 25 5 17 26 5 17 26 5 17 26 4 28 29 4 28 29 4 28 29 2 9 27 2 9 27 2 9 27 10 22 10 22 12 13 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">41.6278 -64.1526 169.0298 -40.7805 63.3883 -168.026 -127.8715 125.0632 -2.4094 39.9798 159.871 -76.2243 -142.4541 -17.6744 100.5911 -59.4335 -172.9611 63.1019 51.5567 -70.2919 171.6171 -48.0306 -158.5075 78.8461 -114.222 126.783 4.1933 61.9497 -57.0453 -179.635 -2.8132 177.6175 -179.6838 0.7469 -177.3653 1.164 -0.6644 177.8649 0.2543 -178.2311 0.2528 179.7669 -179.7425 -0.2844 -179.8149 0.1899 -180.0016 0.0126 0.01 -179.9758 179.928 -0.0763 -0.0827 179.913 179.7812 -0.2341 0.2284 -179.7869 -166.8495 72.1214 -49.2863 -47.2421 -168.2713 70.321 70.9031 -50.1261 -171.5337 41.5668 154.8743 -84.2679 -78.1334 35.1741 156.0318 164.5603 -82.1322 38.7256 -177.157 -56.8916 69.2284 -62.8593 57.406 -176.4739 58.2196 178.485 -55.395 104.397 -135.768 -14.1538 -11.7431 108.0919 -130.2939 -133.4002 -13.5652 108.049 -0.6395 179.7751 179.809 0.2236 -179.5602 0.454 -0.067</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="4.893903"
                                 y3="0.163359"
                                 z3="-0.213416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.888916"
                                 y3="-0.188705"
                                 z3="1.371419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.646698"
                                 y3="-0.73853"
                                 z3="-0.871305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.543092"
                                 y3="0.393678"
                                 z3="1.377437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.450867"
                                 y3="-2.447481"
                                 z3="-0.915425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.477771"
                                 y3="1.646523"
                                 z3="-0.823965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.228322"
                                 y3="-0.344128"
                                 z3="-0.497436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.043928"
                                 y3="-2.182529"
                                 z3="0.753177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.908767"
                                 y3="0.091256"
                                 z3="-0.075497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.964635"
                                 y3="2.082792"
                                 z3="-0.570742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.898263"
                                 y3="-1.30132"
                                 z3="0.425631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.994968"
                                 y3="-0.00065"
                                 z3="0.128708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.029501"
                                 y3="2.31317"
                                 z3="-0.542204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.384569"
                                 y3="-0.201978"
                                 z3="-0.447212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.295359"
                                 y3="-0.337126"
                                 z3="1.096877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.182733"
                                 y3="-1.052889"
                                 z3="-0.906384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.160996"
                                 y3="-0.838869"
                                 z3="0.270961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.178163"
                                 y3="0.717197"
                                 z3="1.756261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.287228"
                                 y3="-0.153846"
                                 z3="0.076301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.786542"
                                 y3="1.492362"
                                 z3="-0.442864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.931724"
                                 y3="1.098014"
                                 z3="-0.261465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.340035"
                                 y3="1.166544"
                                 z3="-0.22953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.279514"
                                 y3="-1.295987"
                                 z3="0.472057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.277368"
                                 y3="0.846949"
                                 z3="-0.819591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.586387"
                                 y3="-1.364822"
                                 z3="1.43717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7792"
                                 y3="-0.777186"
                                 z3="-1.902414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.247806"
                                 y3="-1.807769"
                                 z3="0.665396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.942582"
                                 y3="1.759767"
                                 z3="1.474215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.208051"
                                 y3="0.633529"
                                 z3="2.862492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.403973"
                                 y3="-2.611349"
                                 z3="-1.143061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.185823"
                                 y3="1.942593"
                                 z3="-0.57823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.15874"
                                 y3="2.144007"
                                 z3="-1.340115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.018023"
                                 y3="-0.03579"
                                 z3="0.174608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.512811"
                                 y3="3.15196"
                                 z3="-0.78695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.031269"
                                 y3="2.377754"
                                 z3="-0.501703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 N 5 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1100609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.321524 0.000000 1.673840 3.596871 0.000000 1.645275 3.700298 2.672500 0.000000 4.377648 3.263053 2.782828 4.784481 0.000000 1.657019 4.589951 2.526144 2.533783 5.092286 0.000000 1.455639 5.659155 2.638203 2.626691 5.236686 2.670906 0.000000 10.256607 6.289372 8.958295 9.946733 6.710946 10.383245 11.489446 0.000000 5.804757 2.324566 4.698310 5.650243 3.566306 5.656311 7.162795 4.791279 0.000000 7.131020 4.132123 6.287866 6.999930 5.683998 6.462124 8.545166 5.424737 2.307887 0.000000 7.954339 4.058959 6.695916 7.691080 4.693298 8.040967 9.222951 2.342583 2.479615 3.649196 0.000000 9.896147 6.016626 8.730572 9.627534 6.973233 9.661964 11.245989 2.270012 4.092332 3.743378 2.485172 0.000000 10.158924 6.704401 9.203130 9.950076 8.049737 9.534780 11.567273 4.678625 4.704802 3.073645 4.306207 2.409373 0.000000 2.546544 2.354692 1.435518 2.888489 2.476551 2.817870 3.846708 7.781136 3.327194 4.914368 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.881082"
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                              </property>
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                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.82383"
                                 y3="1.695266"
                                 z3="-0.809998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.412666"
                                 y3="-0.625345"
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                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.98256"
                                 y3="0.237627"
                                 z3="-0.081434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.122491"
                                 y3="2.12825"
                                 z3="-0.716228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.855322"
                                 y3="-1.232684"
                                 z3="0.530557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.9843"
                                 y3="-0.06418"
                                 z3="0.185196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.188562"
                                 y3="2.189814"
                                 z3="-0.631541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.376679"
                                 y3="-0.14384"
                                 z3="-0.405212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.291879"
                                 y3="-0.33704"
                                 z3="1.123202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.140973"
                                 y3="-0.923253"
                                 z3="-0.889997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.10557"
                                 y3="-0.652485"
                                 z3="0.254659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.258974"
                                 y3="0.589214"
                                 z3="1.859327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3479"
                                 y3="-0.071353"
                                 z3="0.089442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.917746"
                                 y3="1.570084"
                                 z3="-0.557089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.023416"
                                 y3="1.117474"
                                 z3="-0.321225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.429613"
                                 y3="1.112375"
                                 z3="-0.266044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.240034"
                                 y3="-1.288104"
                                 z3="0.60479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.298737"
                                 y3="0.931756"
                                 z3="-0.658408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.523656"
                                 y3="-1.392984"
                                 z3="1.370145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.770135"
                                 y3="-0.585061"
                                 z3="-1.874924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.336773"
                                 y3="-1.610185"
                                 z3="0.582989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.081682"
                                 y3="1.653799"
                                 z3="1.621356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.269342"
                                 y3="0.434812"
                                 z3="2.948008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.279249"
                                 y3="-2.514408"
                                 z3="-1.330947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.027904"
                                 y3="2.073866"
                                 z3="-0.741846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.613052"
                                 y3="2.082776"
                                 z3="-1.266454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.999059"
                                 y3="-0.181107"
                                 z3="0.266032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.696618"
                                 y3="3.023626"
                                 z3="-0.951371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.204628"
                                 y3="2.194932"
                                 z3="-0.59152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 N 5 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1100609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.472454 0.000000 1.754617 3.681094 0.000000 1.731380 3.771507 2.748428 0.000000 4.414554 3.297635 2.776759 4.729392 0.000000 1.732060 4.834362 2.677445 2.700487 5.301782 0.000000 1.572893 5.901108 2.811068 2.794934 5.307172 2.822214 0.000000 10.328155 6.252323 8.933308 9.911269 6.623586 10.691981 11.582302 0.000000 6.026241 2.390924 4.787748 5.827484 3.616320 6.030729 7.461745 4.804117 0.000000 7.465851 4.257267 6.412842 7.358239 5.708608 6.960434 8.969457 5.486571 2.297142 0.000000 8.039143 4.018744 6.676483 7.688444 4.628199 8.327025 9.353425 2.373237 2.458370 3.658879 0.000000 10.033651 5.988402 8.713133 9.713414 6.872287 10.014264 11.436063 2.334132 4.021953 3.716082 2.453004 0.000000 10.451810 6.772222 9.284310 10.243696 8.013376 10.026186 11.938041 4.737381 4.669486 3.067858 4.302090 2.406090 0.000000 2.675122 2.341116 1.478855 2.937242 2.463683 3.087833 4.068150 7.748646 3.396297 5.049916 5.425410 7.385048 7.920229 0.000000 3.099055 1.468733 2.504979 2.432612 2.982740 3.778664 4.466279 7.490535 3.536007 5.380319 5.258050 7.341465 8.088332 1.542908 0.000000 4.072569 2.464688 2.500028 4.348804 1.457535 4.519566 5.289496 6.509035 2.551629 4.471249 4.252540 6.277979 7.058399 1.539308 2.391903 0.000000 5.011622 1.511092 3.729027 4.765573 2.427345 5.376560 6.361479 5.351638 1.445436 3.693151 3.029791 5.124228 6.073866 2.419108 2.373567 1.567039 0.000000 2.810385 2.501126 3.124233 1.504330 4.432163 3.285943 4.164916 8.729304 4.677690 6.161354 6.516867 8.436896 8.951380 2.538494 1.528103 3.785798 3.749764 0.000000 7.396059 3.482163 6.101655 7.125676 4.500974 7.440675 8.803171 3.512202 1.410255 2.353331 1.341920 2.638148 3.701628 4.750956 4.760967 3.722536 2.526762 5.916576 0.000000 6.150293 3.097638 5.096985 6.064994 4.574187 5.748506 7.652135 5.767236 1.416294 1.337269 3.576686 4.445073 4.316188 3.716696 4.094166 3.250520 2.577968 4.924039 2.271048 0.000000 8.130433 4.415584 6.925635 7.920039 5.656956 7.883655 9.599033 4.097960 2.235335 1.410447 2.505401 2.344746 2.435993 5.546079 5.696872 4.672281 3.640735 6.671004 1.427683 2.166642 0.000000 9.525783 5.679615 8.289035 9.277575 6.816446 9.287726 10.984994 3.630969 3.561100 2.560758 2.934666 1.376799 1.367650 6.922648 7.014932 5.963600 4.894257 7.994077 2.420973 3.553508 1.407288 0.000000 9.416842 5.331923 8.046254 9.046356 5.935616 9.646541 10.738297 1.258258 3.661952 4.230904 1.387808 1.492642 3.811054 6.790459 6.621116 5.596673 4.405778 7.831559 2.307865 4.533961 2.850345 2.560584 0.000000 2.901151 2.672007 2.124727 3.225887 3.415052 2.642351 4.399539 8.085511 3.403179 4.580634 5.715134 7.399067 7.592304 1.107740 2.187241 2.198888 2.855432 2.716318 4.812146 3.280776 5.336057 6.742201 7.019899 0.000000 3.331450 2.134692 2.675274 2.651512 2.695194 4.425055 4.415538 7.530493 4.130318 6.191828 5.446467 7.716167 8.736218 2.175743 1.108927 2.690855 2.764017 2.170047 5.207588 4.933280 6.319268 7.569801 6.807663 3.093547 0.000000 4.613347 3.315921 3.003056 5.152117 2.126528 4.771415 5.790490 6.608532 2.639197 4.131818 4.398828 6.134243 6.689693 2.221647 3.371347 1.105431 2.231886 4.638736 3.720856 3.038137 4.438878 5.701505 5.634274 2.473311 3.775984 0.000000 5.693634 2.153105 4.354381 5.366714 2.397252 6.284762 6.918497 4.673135 2.067101 4.341964 2.547223 4.914050 6.281316 3.238754 2.970276 2.196656 1.104833 4.404065 2.579966 3.428034 3.933927 4.988440 3.916588 3.866321 2.974700 2.884001 0.000000 3.138817 2.780198 3.536461 2.146839 5.017398 2.991368 4.594955 8.952933 4.628510 5.724756 6.691012 8.371026 8.588352 2.799199 2.198951 4.088330 4.005502 1.105171 5.899430 4.555003 6.429113 7.763696 7.955861 2.516282 3.107634 4.751812 4.839176 0.000000 3.675374 2.887886 4.088142 2.063794 5.094808 4.257674 4.838956 8.865715 5.224469 6.735445 6.792357 8.718069 9.350365 3.517921 2.209322 4.593971 4.294857 1.099624 6.323054 5.577297 7.124094 8.370372 8.052940 3.767661 2.527160 5.526921 4.772775 1.811395 0.000000 3.931330 3.942630 2.294373 4.534475 0.993747 4.946477 4.607088 7.593688 4.446840 6.427089 5.609976 7.814184 8.853648 2.546777 3.280844 2.005464 3.271969 4.557432 5.421857 5.244302 6.506026 7.700416 6.910279 3.511229 2.934829 2.509127 3.365166 5.170488 5.290334 0.000000 5.419125 3.115718 4.549076 5.437168 4.641863 4.811329 6.933887 6.818361 2.197489 2.151235 4.567852 5.527462 5.218920 3.247812 3.796901 3.200561 2.903798 4.405690 3.307181 1.087283 3.225238 4.584791 5.597461 2.543238 4.765326 2.984068 3.931972 3.884166 5.177687 5.144692 0.000000 2.326116 5.824369 3.427525 3.429468 6.128461 0.990650 2.907149 11.637266 6.950608 7.755220 9.270107 10.909656 10.820787 4.021650 4.753541 5.401612 6.334650 4.188427 8.357959 6.589186 8.741501 10.138916 10.580534 3.560793 5.345740 5.562502 7.242845 3.864105 5.096122 5.679129 5.609739 0.000000 11.052981 6.973356 9.720526 10.714674 7.802766 11.036917 12.448112 2.435324 5.045922 4.617980 3.325488 1.024666 2.661543 8.402674 8.336589 7.270987 6.122812 9.425665 3.657074 5.437273 3.299339 2.102228 2.105793 8.422973 8.678962 7.111178 5.848437 9.362886 9.668278 8.747858 6.513448 11.929577 0.000000 10.197816 6.776921 9.119312 10.046906 8.135459 9.613712 11.699269 5.629765 4.723643 2.735528 4.868537 3.302891 1.019579 7.769340 8.027267 7.046920 6.166790 8.781675 4.022270 4.067938 2.613446 2.047888 4.606638 7.307307 8.776573 6.615206 6.544823 8.306461 9.239244 8.914966 4.823593 10.357305 3.667252 0.000000 11.447676 7.687136 10.257104 11.216385 8.872137 11.041934 12.928665 4.887005 5.600109 4.084586 4.921937 2.682550 1.016868 8.896257 9.030050 7.985614 6.974411 9.906803 4.524833 5.323791 3.369582 2.104411 4.174006 8.596937 9.638684 7.617270 7.091553 9.561653 10.265593 9.731434 6.235521 11.837470 2.534407 1.757931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6617668 0.1015132 0.0955322</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= 247 248 248 248 248 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 71394 LenC2= 11282 LenP2D= 35695.</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= 262 RedAO= T EigKep= 1.48D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 246 246 247 248 248 MxSgAt= 35 MxSgA2= 35.</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">-1527.68416039030</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.70994754471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025787154418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.54549636470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164451180010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.94400188777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.601494476939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.94399432359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007564179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.53287750975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.411116813840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1526.34290901972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.810031509974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.69838052062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.644528499099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.85109079093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.152710270312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.05328982227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202199031334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.17557256964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122282747376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.27692134758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101348777940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28311181731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006190469723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28521562731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002103809999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28534292775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127300445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537190238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028974629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537504137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003138990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537549298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000451615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537556933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537557549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537557753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537557818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537557819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.28537557819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1528.28537558</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.523336133943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.972138431239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.730117796523e+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=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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=  34453 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">-7.54232976e-01 3.33614784e+00 -9.53175089e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063843213 0.030815868 0.007890604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376412 0.012728587 0.013342271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008271483 -0.025773269 -0.019816620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008340974 -0.002480570 0.027163546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015129806 -0.024399327 0.002870801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002025592 0.038379236 -0.018972533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.127997799 -0.049104305 -0.026832846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042710401 -0.067616411 0.020740359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013741646 0.006499502 0.000887929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009401751 0.007857873 -0.001101693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008784754 -0.000745539 -0.000202771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022215927 0.016584143 -0.005521493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008622641 -0.003340595 0.001196104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024675720 -0.002988923 0.002936113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003873749 -0.000281335 0.002443669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009887548 0.005454732 -0.000103686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013665431 0.007119912 -0.006263971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011568853 0.001985629 0.029735577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015218401 0.006712728 -0.004465131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002746670 -0.026957552 0.004648100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015209131 -0.007602403 0.001953506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004991551 0.000851972 -0.000522027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029107611 0.058574892 -0.016857516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137278 -0.005585575 0.008583883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007957794 0.006769042 -0.007604059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979693 0.007148096 0.005333644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787052 0.009788468 -0.013070985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350580 -0.001884955 -0.002647798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005619562 0.001474191 -0.005087410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351755 -0.000298451 -0.001980791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011160 0.004497490 -0.001026575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002935316 -0.000000079 0.001299696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317568 -0.003887491 0.000957427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144889 0.000925166 -0.000671770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011680397 -0.001220747 0.000766449</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.127997799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021080757</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">-1528.32899518226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32900983602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014653751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32900879930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001036717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901008325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001283953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901012870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901014063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901014282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901014283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32901014286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1528.32901014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.522226540020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.899503210350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.694628789415e+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=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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=  34453 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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-76.553807 -18.834324 -18.828407 -18.827819 -18.803127 -18.786725 -18.784782 -18.730861 -14.078648 -14.069466 -14.066560 -14.024015 -13.998640 -10.040618 -10.027220 -10.018408 -10.001377 -9.995283 -9.994750 -9.992289 -9.987561 -9.985183 -9.948746 -6.522491 -4.738824 -4.738610 -4.738561 -1.024146 -0.993609 -0.975142 -0.968010 -0.965325 -0.954586 -0.951067 -0.923145 -0.920229 -0.869521 -0.847450 -0.831091 -0.749399 -0.727287 -0.717098 -0.666499 -0.641660 -0.622988 -0.606321 -0.600622 -0.571105 -0.560168 -0.548086 -0.525514 -0.522486 -0.509543 -0.498860 -0.493909 -0.481686 -0.471253 -0.467949 -0.454059 -0.447430 -0.435179 -0.428456 -0.413092 -0.411842 -0.401440 -0.398264 -0.387334 -0.379992 -0.371369 -0.361408 -0.359936 -0.353529 -0.342712 -0.332360 -0.312918 -0.303058 -0.296789 -0.289523 -0.282430 -0.278118 -0.275741 -0.271282 -0.264108 -0.262227 -0.250514 -0.242875 -0.223726 -0.215042 -0.190323 -0.102402 -0.079668 -0.050313 -0.026116 -0.021112 -0.010839 0.011776 0.014292 0.019715 0.039040 0.043511 0.048276 0.055449 0.062271 0.068886 0.078097 0.083571 0.089521 0.098916 0.101844 0.108358 0.114788 0.123881 0.128945 0.137708 0.141083 0.147824 0.155257 0.163641 0.174122 0.189467 0.196652 0.203244 0.209822 0.214627 0.228727 0.237929 0.241149 0.255554 0.259264 0.262415 0.275270 0.277467 0.289347 0.294714 0.299366 0.304888 0.309946 0.317333 0.322001 0.327075 0.332363 0.343125 0.349770 0.360076 0.365255 0.369837 0.374040 0.379684 0.390238 0.397042 0.406288 0.414243 0.423946 0.428028 0.440246 0.455137 0.455184 0.463145 0.472894 0.480322 0.483810 0.513723 0.524217 0.525692 0.540049 0.545063 0.558970 0.569377 0.588188 0.597154 0.604281 0.613022 0.633308 0.639237 0.649985 0.669934 0.679696 0.680946 0.703806 0.713786 0.719159 0.739578 0.748187 0.751189 0.766597 0.773513 0.784890 0.789640 0.793759 0.798717 0.819814 0.831672 0.838210 0.847945 0.855810 0.867641 0.873673 0.887051 0.902217 0.912927 0.920491 0.929502 0.950838 0.956041 0.966569 0.983247 0.997272 1.000098 1.031409 1.037388 1.051245 1.063064 1.079474 1.091268 1.108874 1.144593 1.148967 1.187385 1.207396 1.215203 1.279103 1.294828 1.302464 1.356193 1.387008 1.424655 1.456865 1.484512 1.538474 1.560866 1.602655 1.666609 1.713017 1.740103 1.801295 4.565495 4.587894 4.690576 6.153803 22.305528 22.410172 22.421709 22.472867 22.508808 22.530694 22.558472 22.577655 22.613273 22.693256 31.397449 31.466342 31.475068 31.520855 31.561236 41.372356 41.434385 41.458581 41.504812 41.528365 41.538682 41.550073 166.501786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">106.133528 29.117206 29.117529 29.117877 29.117041 29.117780 29.118410 29.117563 22.043931 22.044818 22.046117 22.047259 22.045560 15.957051 15.959297 15.959001 15.956583 15.958006 15.953627 15.958181 15.956714 15.955380 15.950662 15.610109 14.675982 14.678126 14.675310 2.391726 2.201107 2.248303 2.399979 2.665527 2.278760 2.553276 2.135823 2.849510 2.105951 2.084154 2.093857 1.955002 1.809416 1.869336 1.795979 1.721847 2.241830 1.736272 1.789014 1.572410 1.578445 1.582337 1.601877 1.698163 1.701865 1.708931 1.670916 1.742440 1.559574 1.658637 1.636521 1.491134 1.329111 1.681287 2.148343 1.661262 1.623988 1.541954 1.678779 1.657455 2.027720 2.310150 1.489946 2.456862 2.143802 2.248479 2.308334 2.068994 2.229241 1.651143 2.246254 2.324161 2.312518 1.945499 1.832553 1.890479 2.265452 2.203761 2.011060 2.396417 1.909699 3.317369 1.891426 2.113260 2.711625 2.433211 2.180667 2.550845 1.444478 2.079573 2.021621 1.486271 1.912841 1.578279 2.031072 1.704173 2.000012 2.126225 1.893969 1.873137 1.604984 1.930196 2.195847 1.614333 2.148387 2.189412 2.050305 2.103440 1.755868 1.633937 1.910671 1.379633 2.064461 1.847995 1.866859 2.118801 1.381700 1.908963 1.658232 1.658890 1.865609 1.586433 1.679321 1.581282 1.756340 1.873039 1.929478 1.650292 2.141384 1.975834 1.885309 1.683073 1.904307 2.521057 1.885270 2.302967 2.374822 2.118784 1.999816 2.383975 1.922580 2.207108 2.368988 2.118642 2.132986 2.269926 2.623553 2.639602 2.522403 2.655126 1.923597 2.227389 2.091130 2.629895 2.689881 2.373728 2.496797 2.483386 2.201503 2.392509 2.463462 2.487622 2.323652 2.302599 2.438488 2.237208 2.436615 2.450432 2.186797 2.360673 2.585545 2.579811 2.517099 2.587814 2.561447 2.752251 2.789187 2.592515 2.582951 2.874284 2.742885 2.715516 2.788168 2.779666 2.773927 2.821501 2.885661 2.791317 2.712719 2.734480 2.886158 2.840079 2.885661 2.956501 2.885720 3.029120 2.799162 2.899269 2.777743 2.760602 2.940628 2.735296 2.998770 2.807393 2.909861 2.809094 2.884693 2.838679 2.964035 2.990320 3.099224 2.889076 3.544712 3.254630 3.363448 3.524183 3.823662 4.206898 3.980755 3.906055 4.271738 4.887394 4.744560 5.099851 5.095210 5.438646 5.197169 11.459932 11.440181 11.540119 25.397897 57.405418 57.413567 57.401012 57.398989 57.411379 57.401157 57.398976 57.392864 57.373050 57.396548 80.073350 80.072167 80.073019 80.068742 80.068951 105.855367 105.848175 105.848260 105.846095 105.841821 105.843048 105.846166 431.386348</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.522226540020D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4022.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T15:31:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">0.74228 1.22727 0.95443 1.02699 1.04876 0.23029 1.83151 1.82852 1.82795 0.16409 0.16592 0.16599 0.58645 0.54024 0.53317 0.17896 0.25399 0.29861 1.13248 0.85921 0.95285 0.93437 0.95432 1.27474 1.15440 0.19923 0.42707 0.36664 1.13249 0.85926 0.94285 0.96230 0.94716 1.21230 1.22444 0.27484 0.46159 0.47735 1.13249 0.85928 0.94540 0.94872 1.06178 1.29970 1.02063 0.35469 0.50356 0.35245 1.13235 0.85944 0.94622 0.92050 1.13595 1.00608 1.29776 0.35151 0.30367 0.47800 1.13236 0.85952 0.93681 0.94863 1.14433 1.05123 1.24215 0.44910 0.40454 0.51106 1.13278 0.85894 0.97711 0.99810 0.97796 1.14364 1.17921 0.35605 0.45999 0.48243 1.13252 0.85920 0.97512 0.84772 1.21213 1.10743 1.06080 0.35294 0.30926 0.37802 1.15918 0.83099 0.82836 0.70252 0.97398 0.99820 1.12471 0.08466 0.10551 0.38076 1.15982 0.83027 0.88744 0.77637 0.91192 1.08687 0.90480 -0.04644 0.28019 0.29365 1.15965 0.83042 0.87755 0.73225 0.95843 1.04358 0.95765 0.02036 0.16974 0.28626 1.15922 0.83106 0.83107 0.74800 0.99038 0.98387 1.12520 0.22610 0.13575 0.41695 1.15901 0.83140 0.81655 0.74090 0.98571 1.00032 1.17885 0.18554 0.24625 0.48682 1.17443 0.81393 0.74380 0.56618 0.75156 0.93158 0.87403 0.02916 0.25714 0.05024 1.17438 0.81403 0.74330 0.54454 0.73911 0.95398 0.87925 -0.00752 0.11892 0.03576 1.17442 0.81399 0.73916 0.60407 0.87929 0.73474 0.94201 0.06197 -0.00473 0.23420 1.17447 0.81397 0.74898 0.60084 0.82629 0.91177 0.78788 -0.00213 0.16392 0.05803 1.17444 0.81406 0.74986 0.66103 0.67932 0.94163 0.95228 0.05174 0.14376 0.17080 1.17432 0.81407 0.77338 0.25266 0.83832 0.91930 0.82512 -0.01736 0.07102 0.18110 1.17439 0.81421 0.77833 0.42426 0.94538 0.80316 0.82191 0.11673 0.12464 0.20597 1.17409 0.81410 0.74442 0.38507 0.89238 0.86763 0.91709 -0.06465 0.12666 0.25045 1.17441 0.81410 0.77910 0.19590 0.93804 0.82367 0.78542 0.05551 -0.04533 0.12558 1.17453 0.81427 0.79130 0.21380 0.86981 0.81192 0.79815 0.20790 0.12880 0.17085 0.51140 0.20637 0.50850 0.22831 0.51405 0.22800 0.50248 0.18001 0.51022 0.25463 0.51062 0.22429 0.47591 0.14895 0.51316 0.22280 0.46316 0.12604 0.48649 0.18021 0.48103 0.15278 0.48945 0.18026</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.394561 -0.255318 -0.494551 -0.478711 -0.431493 -0.679721 -0.566197 -0.235141 -0.188871 -0.084882 -0.035887 -0.447611 -0.631360 -0.192037 0.004258 -0.179111 -0.084033 -0.338912 0.168064 -0.208971 -0.107228 0.353614 0.018671 0.282230 0.263186 0.257949 0.317506 0.235146 0.265092 0.375136 0.264039 0.410804 0.333297 0.366188 0.330294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.05805546e+00 3.39989551e+00 -1.20375133e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6893 8.6417 -3.0596</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5536</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.7267 -148.7212 -140.3271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4449 8.1706 1.1661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8649 -9.1295 -0.7354 -17.4449 8.1706 1.1661</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-547.4407 38.0588 -9.3334 5.6149 284.5234 -84.4775 -12.6978 2.0525 -25.0024 -28.3626</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10984.2453 -1412.1390 -692.6191 -246.2588 195.8042 -109.6652 89.5630 52.4825 101.5720 -2039.7472 -2052.4026 -344.8985 -58.1759 70.6381 39.5329</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1528.3290101</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.199E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.443E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3343388,-6.7875658,-0.5467729,-12.9698791,6.0746612,0.8669458</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N5O7P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0580555 3.3998955 -1.2037513</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="5.03890491"
                        y3="0.06952659"
                        z3="-0.25255166">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000260834 0.000184000 0.000013128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025479 -0.000056092 0.000019543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007026 0.000049802 0.000084928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000077859 -0.000077062 0.000070668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005664 0.000007344 0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031455 -0.000086645 -0.000201834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000331565 -0.000173060 -0.000093724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000192478 -0.000200791 0.000048084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000074048 0.000026980 -0.000113886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000062841 0.000069421 -0.000042983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000090022 -0.000024060 -0.000027627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025977 0.000118083 -0.000073696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005750 0.000030003 -0.000014265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023198 -0.000021276 -0.000054436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000055188 -0.000034026 0.000010045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014070 0.000079053 0.000006402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021226 -0.000012421 0.000012543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000085089 0.000099115 0.000038784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000108448 0.000038565 0.000034217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013868 -0.000094993 0.000090529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000135236 0.000015073 -0.000002857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000130242 -0.000057955 0.000036097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000334186 0.000165196 0.000014651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014401 -0.000009267 -0.000002357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003062 0.000012985 0.000025322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019832 -0.000025230 -0.000006521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008279 0.000000173 0.000022365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019880 -0.000004204 -0.000011472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014209 -0.000015432 -0.000003721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000045227 -0.000021846 -0.000032705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000022843 0.000010661 -0.000012652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013198 0.000056035 0.000136812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008624 -0.000030285 0.000012291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000019549 -0.000005484 0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008646 -0.000012361 0.000008128</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8810817"
                        y3="-0.02976503"
                        z3="1.39228745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62955998"
                        y3="-0.69611446"
                        z3="-0.96404412"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.6456611"
                        y3="0.19577737"
                        z3="1.42884577"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.40539105"
                        y3="-2.3565933"
                        z3="-0.88485212"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.82383001"
                        y3="1.6952659"
                        z3="-0.80999816"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.41266632"
                        y3="-0.62534506"
                        z3="-0.57492676"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.94740575"
                        y3="-2.25597307"
                        z3="0.9869771"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.98256046"
                        y3="0.23762703"
                        z3="-0.08143402"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.1224913"
                        y3="2.12824999"
                        z3="-0.71622849"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.85532165"
                        y3="-1.23268429"
                        z3="0.53055659"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.98430049"
                        y3="-0.06417954"
                        z3="0.18519618"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.18856169"
                        y3="2.18981434"
                        z3="-0.63154098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37667861"
                        y3="-0.1438399"
                        z3="-0.40521169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.29187948"
                        y3="-0.33704019"
                        z3="1.1232021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.14097338"
                        y3="-0.92325276"
                        z3="-0.8899967"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.10557028"
                        y3="-0.65248496"
                        z3="0.25465853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.25897373"
                        y3="0.58921448"
                        z3="1.8593273"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.34790009"
                        y3="-0.07135273"
                        z3="0.08944204"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.91774564"
                        y3="1.57008368"
                        z3="-0.55708866"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.02341624"
                        y3="1.11747436"
                        z3="-0.32122472"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.42961306"
                        y3="1.11237456"
                        z3="-0.26604425"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.24003443"
                        y3="-1.28810365"
                        z3="0.6047901"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29873726"
                        y3="0.93175556"
                        z3="-0.6584083"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.52365609"
                        y3="-1.39298437"
                        z3="1.37014511"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.77013486"
                        y3="-0.58506071"
                        z3="-1.87492423"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.33677256"
                        y3="-1.6101847"
                        z3="0.58298915"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.081682"
                        y3="1.65379885"
                        z3="1.62135645"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26934163"
                        y3="0.43481188"
                        z3="2.94800819"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.27924919"
                        y3="-2.5144082"
                        z3="-1.33094681"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.02790402"
                        y3="2.07386594"
                        z3="-0.74184616"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.61305188"
                        y3="2.08277604"
                        z3="-1.26645425"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.999059"
                        y3="-0.18110718"
                        z3="0.2660322"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.69661763"
                        y3="3.02362562"
                        z3="-0.95137102"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2046285"
                        y3="2.1949319"
                        z3="-0.59152015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1100609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N5O7P)]</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="P"
                        id="a1"
                        x3="5.0389"
                        y3="0.06953"
                        z3="-0.25255"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.88108"
                        y3="-0.02977"
                        z3="1.39229"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62956"
                        y3="-0.69611"
                        z3="-0.96404"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.64566"
                        y3="0.19578"
                        z3="1.42885"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.40539"
                        y3="-2.35659"
                        z3="-0.88485"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.82383"
                        y3="1.69527"
                        z3="-0.8100"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.41267"
                        y3="-0.62535"
                        z3="-0.57493"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.94741"
                        y3="-2.25597"
                        z3="0.98698"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.98256"
                        y3="0.23763"
                        z3="-0.08143"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.12249"
                        y3="2.12825"
                        z3="-0.71623"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.85532"
                        y3="-1.23268"
                        z3="0.53056"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.9843"
                        y3="-0.06418"
                        z3="0.1852"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.18856"
                        y3="2.18981"
                        z3="-0.63154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37668"
                        y3="-0.14384"
                        z3="-0.40521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.29188"
                        y3="-0.33704"
                        z3="1.1232"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.14097"
                        y3="-0.92325"
                        z3="-0.8900"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.10557"
                        y3="-0.65249"
                        z3="0.25466"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.25897"
                        y3="0.58921"
                        z3="1.85933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3479"
                        y3="-0.07135"
                        z3="0.08944"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.91775"
                        y3="1.57008"
                        z3="-0.55709"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.02342"
                        y3="1.11747"
                        z3="-0.32123"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.42961"
                        y3="1.11238"
                        z3="-0.26604"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.24003"
                        y3="-1.2881"
                        z3="0.60479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29874"
                        y3="0.93176"
                        z3="-0.65841"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.52366"
                        y3="-1.39298"
                        z3="1.37015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.77014"
                        y3="-0.58506"
                        z3="-1.87492"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.33677"
                        y3="-1.61019"
                        z3="0.58299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.08168"
                        y3="1.6538"
                        z3="1.62136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26934"
                        y3="0.43481"
                        z3="2.94801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.27925"
                        y3="-2.51441"
                        z3="-1.33095"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.0279"
                        y3="2.07387"
                        z3="-0.74185"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.61305"
                        y3="2.08278"
                        z3="-1.26645"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.99906"
                        y3="-0.18111"
                        z3="0.26603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.69662"
                        y3="3.02363"
                        z3="-0.95137"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.20463"
                        y3="2.19493"
                        z3="-0.59152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 N 5 O 7 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1100609999998</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/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/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-27678.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=000191202-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">000191202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000350 0.000099 0.222715 0.028631</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">-5.969859e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2154.3189395126</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="P"
                                 id="a1"
                                 x3="5.038905"
                                 y3="0.069527"
                                 z3="-0.252552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.881082"
                                 y3="-0.029765"
                                 z3="1.392287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.62956"
                                 y3="-0.696114"
                                 z3="-0.964044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.645661"
                                 y3="0.195777"
                                 z3="1.428846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.405391"
                                 y3="-2.356593"
                                 z3="-0.884852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.82383"
                                 y3="1.695266"
                                 z3="-0.809998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.412666"
                                 y3="-0.625345"
                                 z3="-0.574927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.947406"
                                 y3="-2.255973"
                                 z3="0.986977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.98256"
                                 y3="0.237627"
                                 z3="-0.081434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.122491"
                                 y3="2.12825"
                                 z3="-0.716228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.855322"
                                 y3="-1.232684"
                                 z3="0.530557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.9843"
                                 y3="-0.06418"
                                 z3="0.185196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.188562"
                                 y3="2.189814"
                                 z3="-0.631541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.376679"
                                 y3="-0.14384"
                                 z3="-0.405212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.291879"
                                 y3="-0.33704"
                                 z3="1.123202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.140973"
                                 y3="-0.923253"
                                 z3="-0.889997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.10557"
                                 y3="-0.652485"
                                 z3="0.254659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.258974"
                                 y3="0.589214"
                                 z3="1.859327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3479"
                                 y3="-0.071353"
                                 z3="0.089442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.917746"
                                 y3="1.570084"
                                 z3="-0.557089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.023416"
                                 y3="1.117474"
                                 z3="-0.321225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.429613"
                                 y3="1.112375"
                                 z3="-0.266044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.240034"
                                 y3="-1.288104"
                                 z3="0.60479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.298737"
                                 y3="0.931756"
                                 z3="-0.658408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.523656"
                                 y3="-1.392984"
                                 z3="1.370145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.770135"
                                 y3="-0.585061"
                                 z3="-1.874924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.336773"
                                 y3="-1.610185"
                                 z3="0.582989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.081682"
                                 y3="1.653799"
                                 z3="1.621356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.269342"
                                 y3="0.434812"
                                 z3="2.948008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.279249"
                                 y3="-2.514408"
                                 z3="-1.330947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.027904"
                                 y3="2.073866"
                                 z3="-0.741846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.613052"
                                 y3="2.082776"
                                 z3="-1.266454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.999059"
                                 y3="-0.181107"
                                 z3="0.266032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.696618"
                                 y3="3.023626"
                                 z3="-0.951371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.204628"
                                 y3="2.194932"
                                 z3="-0.59152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 N 5 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1100609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.472454 0.000000 1.754617 3.681093 0.000000 1.731381 3.771506 2.748427 0.000000 4.414554 3.297634 2.776759 4.729391 0.000000 1.732060 4.834362 2.677445 2.700488 5.301782 0.000000 1.572893 5.901107 2.811067 2.794934 5.307172 2.822214 0.000000 10.328155 6.252324 8.933308 9.911269 6.623586 10.691981 11.582302 0.000000 6.026241 2.390923 4.787747 5.827484 3.616320 6.030728 7.461744 4.804118 0.000000 7.465851 4.257266 6.412841 7.358239 5.708608 6.960434 8.969457 5.486571 2.297142 0.000000 8.039144 4.018745 6.676484 7.688444 4.628199 8.327026 9.353425 2.373237 2.458370 3.658878 0.000000 10.033650 5.988402 8.713132 9.713413 6.872286 10.014264 11.436063 2.334132 4.021953 3.716082 2.453003 0.000000 10.451810 6.772222 9.284310 10.243697 8.013376 10.026187 11.938041 4.737381 4.669487 3.067858 4.302089 2.406090 0.000000 2.675122 2.341116 1.478854 2.937242 2.463682 3.087833 4.068150 7.748646 3.396297 5.049916 5.425411 7.385048 7.920230 0.000000 3.099056 1.468732 2.504979 2.432612 2.982740 3.778665 4.466279 7.490535 3.536006 5.380318 5.258049 7.341464 8.088332 1.542908 0.000000 4.072569 2.464687 2.500028 4.348804 1.457535 4.519566 5.289496 6.509035 2.551629 4.471249 4.252540 6.277979 7.058399 1.539308 2.391903 0.000000 5.011622 1.511091 3.729027 4.765573 2.427345 5.376561 6.361479 5.351638 1.445436 3.693151 3.029791 5.124227 6.073866 2.419108 2.373567 1.567039 0.000000 2.810385 2.501126 3.124232 1.504330 4.432163 3.285943 4.164915 8.729304 4.677689 6.161354 6.516867 8.436895 8.951380 2.538494 1.528103 3.785798 3.749764 0.000000 7.396059 3.482163 6.101654 7.125676 4.500974 7.440675 8.803170 3.512202 1.410255 2.353331 1.341920 2.638148 3.701628 4.750956 4.760966 3.722535 2.526762 5.916577 0.000000 6.150293 3.097639 5.096985 6.064994 4.574187 5.748507 7.652135 5.767236 1.416295 1.337268 3.576686 4.445072 4.316188 3.716697 4.094166 3.250520 2.577969 4.924039 2.271048 0.000000 8.130432 4.415584 6.925634 7.920039 5.656956 7.883655 9.599033 4.097960 2.235335 1.410447 2.505400 2.344746 2.435994 5.546079 5.696871 4.672280 3.640735 6.671004 1.427683 2.166641 0.000000 9.525783 5.679615 8.289035 9.277575 6.816446 9.287726 10.984994 3.630969 3.561101 2.560758 2.934666 1.376800 1.367650 6.922648 7.014931 5.963600 4.894257 7.994077 2.420973 3.553507 1.407289 0.000000 9.416842 5.331923 8.046254 9.046355 5.935615 9.646541 10.738296 1.258258 3.661952 4.230904 1.387807 1.492642 3.811054 6.790459 6.621115 5.596672 4.405778 7.831558 2.307864 4.533961 2.850345 2.560584 0.000000 2.901151 2.672006 2.124727 3.225887 3.415052 2.642352 4.399539 8.085512 3.403179 4.580633 5.715135 7.399066 7.592304 1.107741 2.187241 2.198888 2.855432 2.716317 4.812145 3.280776 5.336056 6.742200 7.019898 0.000000 3.331450 2.134691 2.675274 2.651511 2.695194 4.425055 4.415538 7.530494 4.130318 6.191827 5.446468 7.716167 8.736217 2.175743 1.108927 2.690855 2.764017 2.170046 5.207587 4.933280 6.319267 7.569801 6.807663 3.093547 0.000000 4.613347 3.315921 3.003056 5.152117 2.126527 4.771415 5.790490 6.608532 2.639197 4.131818 4.398829 6.134243 6.689694 2.221646 3.371347 1.105430 2.231886 4.638736 3.720856 3.038138 4.438878 5.701505 5.634274 2.473311 3.775983 0.000000 5.693635 2.153105 4.354381 5.366714 2.397252 6.284763 6.918497 4.673134 2.067101 4.341964 2.547223 4.914049 6.281316 3.238754 2.970276 2.196656 1.104834 4.404065 2.579966 3.428034 3.933926 4.988440 3.916588 3.866322 2.974701 2.884001 0.000000 3.138817 2.780198 3.536461 2.146839 5.017397 2.991368 4.594955 8.952933 4.628509 5.724755 6.691012 8.371026 8.588352 2.799199 2.198951 4.088330 4.005502 1.105171 5.899430 4.555003 6.429112 7.763696 7.955861 2.516282 3.107634 4.751812 4.839177 0.000000 3.675374 2.887886 4.088142 2.063794 5.094808 4.257674 4.838955 8.865716 5.224469 6.735445 6.792358 8.718069 9.350366 3.517921 2.209323 4.593972 4.294857 1.099624 6.323054 5.577298 7.124094 8.370372 8.052940 3.767660 2.527160 5.526920 4.772776 1.811395 0.000000 3.931330 3.942629 2.294374 4.534475 0.993748 4.946477 4.607088 7.593688 4.446839 6.427089 5.609976 7.814183 8.853648 2.546776 3.280844 2.005463 3.271969 4.557431 5.421857 5.244302 6.506025 7.700416 6.910279 3.511230 2.934830 2.509127 3.365166 5.170488 5.290334 0.000000 5.419125 3.115718 4.549075 5.437169 4.641863 4.811329 6.933887 6.818361 2.197488 2.151235 4.567852 5.527462 5.218920 3.247813 3.796901 3.200561 2.903798 4.405690 3.307181 1.087283 3.225238 4.584791 5.597461 2.543238 4.765326 2.984069 3.931973 3.884165 5.177687 5.144692 0.000000 2.326116 5.824369 3.427524 3.429468 6.128461 0.990650 2.907148 11.637266 6.950608 7.755220 9.270107 10.909655 10.820787 4.021650 4.753541 5.401613 6.334650 4.188427 8.357959 6.589186 8.741501 10.138916 10.580534 3.560794 5.345739 5.562503 7.242846 3.864104 5.096121 5.679129 5.609739 0.000000 11.052981 6.973356 9.720526 10.714674 7.802766 11.036917 12.448111 2.435324 5.045922 4.617981 3.325488 1.024667 2.661543 8.402675 8.336589 7.270986 6.122812 9.425665 3.657074 5.437273 3.299339 2.102228 2.105794 8.422973 8.678962 7.111178 5.848436 9.362886 9.668278 8.747858 6.513448 11.929577 0.000000 10.197816 6.776922 9.119313 10.046907 8.135459 9.613712 11.699269 5.629765 4.723643 2.735529 4.868537 3.302891 1.019580 7.769341 8.027267 7.046921 6.166791 8.781676 4.022271 4.067938 2.613447 2.047888 4.606639 7.307307 8.776573 6.615207 6.544823 8.306461 9.239244 8.914966 4.823593 10.357305 3.667252 0.000000 11.447676 7.687136 10.257104 11.216384 8.872137 11.041933 12.928664 4.887005 5.600109 4.084586 4.921937 2.682550 1.016867 8.896257 9.030049 7.985613 6.974410 9.906803 4.524832 5.323790 3.369582 2.104410 4.174006 8.596936 9.638683 7.617270 7.091552 9.561653 10.265592 9.731434 6.235520 11.837469 2.534406 1.757931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N5O7P</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="P"
                                 id="a1"
                                 x3="4.672743"
                                 y3="0.186017"
                                 z3="-0.183413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.498625"
                                 y3="-0.354453"
                                 z3="1.329029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.286328"
                                 y3="-0.416568"
                                 z3="-1.074157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.257653"
                                 y3="-0.085142"
                                 z3="1.475458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.092793"
                                 y3="-2.084775"
                                 z3="-1.414571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.433844"
                                 y3="1.892972"
                                 z3="-0.354476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.062906"
                                 y3="-0.394374"
                                 z3="-0.635725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.282145"
                                 y3="-2.517117"
                                 z3="0.330464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.352396"
                                 y3="0.216809"
                                 z3="-0.072361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.519974"
                                 y3="2.184988"
                                 z3="-0.272099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.204367"
                                 y3="-1.383854"
                                 z3="0.154938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.350634"
                                 y3="-0.200319"
                                 z3="0.054914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.587438"
                                 y3="2.177852"
                                 z3="-0.223469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.016926"
                                 y3="-0.027589"
                                 z3="-0.422756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.917954"
                                 y3="-0.56947"
                                 z3="1.018472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.801725"
                                 y3="-0.693184"
                                 z3="-1.093382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.251817"
                                 y3="-0.709863"
                                 z3="0.066525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.858939"
                                 y3="0.176842"
                                 z3="1.963281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.713623"
                                 y3="-0.144368"
                                 z3="0.001331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.306948"
                                 y3="1.623896"
                                 z3="-0.227057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4064"
                                 y3="1.09652"
                                 z3="-0.134815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.812804"
                                 y3="1.057046"
                                 z3="-0.104295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.588572"
                                 y3="-1.476348"
                                 z3="0.192733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.92186"
                                 y3="1.076065"
                                 z3="-0.422439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.166524"
                                 y3="-1.650179"
                                 z3="1.019006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.43613"
                                 y3="-0.14268"
                                 z3="-1.979532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.679987"
                                 y3="-1.724208"
                                 z3="0.158343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.664576"
                                 y3="1.264732"
                                 z3="1.974319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.85951"
                                 y3="-0.224372"
                                 z3="2.987097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.974583"
                                 y3="-2.121863"
                                 z3="-1.871305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.368786"
                                 y3="2.171299"
                                 z3="-0.275925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.220953"
                                 y3="2.38751"
                                 z3="-0.696937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.363904"
                                 y3="-0.348446"
                                 z3="0.090746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.107464"
                                 y3="3.070474"
                                 z3="-0.334793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.60382"
                                 y3="2.157859"
                                 z3="-0.199243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 N 5 O 7 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1100609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6617668 0.1015133 0.0955322</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= 13861 NPrTT= 71394 LenC2= 11282 LenP2D= 35695.</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= 262 RedAO= T EigKep= 1.48D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35.</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">-1527.71026586037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.67568514138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034580718982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.46679758776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.208887553623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.80946127651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.342663688745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.23362107376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.424159797255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.23352444527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096628487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32513930022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091614854945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32792518138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002785881161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32872611674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800935356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32888138629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155269553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32888978211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008395817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903713421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147352100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903569750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001436711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903788143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002183934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903793508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903802009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903802496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903802532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903802534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.32903802536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1528.32903803</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">1.522226443030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.899503152264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.694628731697e+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=602845547.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228124 IEndB=      228124 NGot=   939524096 MDV=   345774142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774142 LenY=   345705057</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=  34453 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523480 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=602628057.</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= 34453 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.39D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.26D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.86D-01 1.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.37D-03 3.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.30D-07 5.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.69D-11 5.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.09D-15 8.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 540 with 108 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 195.26 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">288.381 4.263 182.561 -6.245 -6.026 114.850</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.293 2.662 399.347 -18.412 -16.646 202.712</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">PT3372.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T15:45:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-76.55380 -18.83431 -18.82841 -18.82781 -18.80315 -18.78672 -18.78478 -18.73087 -14.07865 -14.06947 -14.06657 -14.02401 -13.99865 -10.04062 -10.02722 -10.01841 -10.00137 -9.99528 -9.99476 -9.99229 -9.98757 -9.98518 -9.94875 -6.52249 -4.73882 -4.73861 -4.73856 -1.02414 -0.99361 -0.97514 -0.96801 -0.96532 -0.95459 -0.95107 -0.92315 -0.92023 -0.86953 -0.84745 -0.83109 -0.74940 -0.72729 -0.71710 -0.66650 -0.64166 -0.62298 -0.60632 -0.60062 -0.57110 -0.56017 -0.54809 -0.52551 -0.52249 -0.50954 -0.49886 -0.49391 -0.48168 -0.47125 -0.46795 -0.45406 -0.44743 -0.43518 -0.42846 -0.41309 -0.41184 -0.40144 -0.39827 -0.38734 -0.37999 -0.37137 -0.36140 -0.35994 -0.35353 -0.34271 -0.33237 -0.31292 -0.30305 -0.29678 -0.28952 -0.28243 -0.27812 -0.27574 -0.27128 -0.26411 -0.26223 -0.25051 -0.24289 -0.22373 -0.21505 -0.19033</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.10240 -0.07967 -0.05032 -0.02611 -0.02110 -0.01084 0.01178 0.01429 0.01970 0.03904 0.04351 0.04827 0.05545 0.06227 0.06888 0.07810 0.08357 0.08952 0.09891 0.10184 0.10835 0.11479 0.12388 0.12894 0.13770 0.14108 0.14782 0.15526 0.16364 0.17412 0.18947 0.19665 0.20324 0.20981 0.21463 0.22875 0.23793 0.24115 0.25555 0.25925 0.26241 0.27524 0.27746 0.28933 0.29471 0.29937 0.30489 0.30997 0.31729 0.32200 0.32710 0.33236 0.34314 0.34975 0.36007 0.36528 0.36981 0.37404 0.37966 0.39020 0.39708 0.40629 0.41422 0.42393 0.42806 0.44024 0.45513 0.45520 0.46314 0.47289 0.48032 0.48382 0.51371 0.52422 0.52571 0.54004 0.54506 0.55896 0.56939 0.58818 0.59716 0.60425 0.61300 0.63332 0.63925 0.64999 0.66995 0.67970 0.68094 0.70381 0.71379 0.71916 0.73960 0.74820 0.75118 0.76660 0.77350 0.78487 0.78965 0.79376 0.79873 0.81982 0.83168 0.83821 0.84796 0.85582 0.86766 0.87368 0.88707 0.90222 0.91292 0.92049 0.92948 0.95085 0.95605 0.96658 0.98325 0.99727 1.00009 1.03142 1.03740 1.05124 1.06306 1.07949 1.09126 1.10887 1.14460 1.14897 1.18738 1.20740 1.21522 1.27909 1.29483 1.30245 1.35620 1.38699 1.42466 1.45685 1.48450 1.53845 1.56087 1.60267 1.66659 1.71301 1.74010 1.80129 4.56549 4.58791 4.69059 6.15382 22.30552 22.41017 22.42170 22.47287 22.50881 22.53069 22.55847 22.57766 22.61327 22.69325 31.39744 31.46634 31.47506 31.52085 31.56123 41.37236 41.43439 41.45858 41.50481 41.52837 41.53867 41.55006 166.50179</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">1.394659 -0.255277 -0.494558 -0.478678 -0.431517 -0.679663 -0.566238 -0.235110 -0.188833 -0.084889 -0.035920 -0.447657 -0.631351 -0.192151 0.004268 -0.178909 -0.084171 -0.339013 0.168019 -0.208958 -0.107321 0.353630 0.018737 0.282238 0.263179 0.257913 0.317516 0.235163 0.265101 0.375137 0.264052 0.410792 0.333308 0.366198 0.330302</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">P O O O O O O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.394659 -0.255277 -0.494558 -0.478678 -0.056380 -0.268870 -0.566238 -0.235110 -0.188833 -0.084889 -0.035920 -0.114349 0.065149 0.090087 0.267447 0.079004 0.233344 0.161252 0.168019 0.055095 -0.107321 0.353630 0.018737</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10755552e+00 3.56889611e+00 -4.04186369e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88381027e+02 4.26303582e+00 1.82560791e+02 -6.24488225e+00 -6.02646388e+00 1.14850259e+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">-11.1646 0.0018 0.0018 0.0020 4.3740 5.3639 17.5576 24.8557 41.5019</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">17.1361 24.8140 41.4567 52.0190 75.7002 96.5366 114.9061 122.9293 149.6142 155.3365 181.2041 201.9200 210.2445 226.3448 253.1284 259.4488 275.9759 301.7083 322.8465 329.6261 352.6854 363.0730 383.0227 389.0983 397.2574 416.9021 443.0458 462.9492 468.6563 523.5602 549.3075 567.1972 609.3806 614.1878 622.2400 646.0504 650.2271 661.5959 665.4668 689.0702 707.8482 730.5598 734.2937 760.3570 778.3637 799.1903 814.0940 837.5935 853.9946 879.1007 911.4677 951.6102 967.3387 991.2773 1001.6968 1011.2703 1023.4038 1050.6039 1063.5350 1070.6397 1087.2267 1105.9283 1147.3777 1158.3056 1171.1695 1198.0985 1220.1052 1249.1942 1268.5891 1276.5942 1291.0212 1299.1918 1305.1942 1310.0232 1329.9435 1344.2033 1350.6132 1376.0410 1377.6362 1398.0900 1451.3052 1471.8802 1494.8821 1588.1083 1623.6730 1652.0108 1678.8494 3000.0595 3012.3782 3026.2185 3030.1664 3051.6231 3126.8213 3235.8786 3518.6851 3530.6080 3537.2315 3603.8197 3683.7334</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">8.2085 8.1392 6.7221 2.2474 7.9985 3.5714 8.3921 7.1909 5.7520 6.3821 4.1322 5.2883 4.7600 4.4097 6.1810 3.9029 4.6639 5.3535 3.4713 5.2746 6.3776 4.6414 3.5495 2.6334 1.5122 2.0379 4.4616 8.6408 6.0915 8.8713 9.9806 1.2052 8.6538 6.1515 3.9853 2.5628 2.6428 4.9140 6.2235 9.9422 7.0865 3.2885 6.5674 7.2345 7.1144 1.5724 7.1472 3.0968 4.8695 5.1125 10.1021 2.7672 3.2204 1.3141 7.3077 3.6028 3.4468 4.3927 2.5148 2.1630 3.4047 5.7172 1.3888 2.0905 3.4450 1.3516 1.7316 1.1793 1.3072 3.1241 1.2981 2.0707 1.4171 1.5464 1.7836 1.2873 1.4830 1.5941 5.0373 1.6858 4.8214 1.0923 6.3433 4.9429 1.4921 5.0548 6.2514 1.0828 1.0838 1.0812 1.0703 1.0866 1.1056 1.0981 1.0780 1.0656 1.0461 1.0666 1.1046</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0014 0.0030 0.0068 0.0036 0.0270 0.0196 0.0653 0.0640 0.0759 0.0907 0.0799 0.1270 0.1240 0.1331 0.2333 0.1548 0.2093 0.2871 0.2132 0.3377 0.4674 0.3605 0.3068 0.2349 0.1406 0.2087 0.5160 1.0911 0.7883 1.4327 1.7743 0.2284 1.8934 1.3672 0.9091 0.6302 0.6583 1.2673 1.6238 2.7814 2.0920 1.0341 2.0863 2.4643 2.5395 0.5917 2.7909 1.2801 2.0924 2.3279 4.9448 1.4764 1.7755 0.7608 4.3202 2.1708 2.1270 2.8567 1.6759 1.4608 2.3712 4.1199 1.0772 1.6525 2.7841 1.1431 1.5188 1.0843 1.2395 2.9998 1.2747 2.0593 1.4223 1.5636 1.8587 1.3704 1.5938 1.7784 5.6327 1.9415 5.9833 1.3942 8.3518 7.3450 2.3177 8.1280 10.3813 5.7421 5.7943 5.8341 5.7902 5.9618 6.3689 6.7744 7.8640 7.8264 7.7113 8.1616 8.8313</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2518 0.2838 5.7010 69.8329 2.5144 35.1904 3.6465 3.0593 3.5355 19.1569 0.5466 3.5872 11.8705 10.2986 1.7479 2.7459 41.1452 19.9465 12.5901 6.6020 32.9749 12.3454 27.3333 45.0825 94.0880 74.8945 32.6689 1.8215 7.9413 2.5321 2.4824 210.6465 38.4282 8.1381 29.8358 18.0038 68.1914 7.0673 25.7154 107.2820 147.1183 65.5479 170.8578 27.9463 27.4561 9.8753 58.8551 34.6998 105.8909 53.3241 135.1100 20.1413 10.7633 24.8441 175.8095 27.7472 14.7883 1.2720 67.3414 81.7641 108.6527 146.1385 23.7837 1.4844 12.3383 20.6026 20.2508 10.0013 11.8749 112.4833 14.1859 9.6203 32.0718 18.3205 36.5633 0.4080 24.0294 6.6354 123.1876 11.7707 99.7099 8.7939 28.9784 199.3182 125.3502 684.0277 786.0383 5.4423 3.2700 35.3071 57.3040 6.3569 6.9330 0.0359 49.5890 30.1355 134.3668 99.5657 54.9640</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1100609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N5O7P/c11-7-4-8(14-10(17)13-7)15(2-12-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,13,16,18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,15,21,16,14,22,19,17,23,13,10,12,11,9,5,8,6,7,4,2,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;;s3;s2s14;s5s14;s2s9s16;s4s15;s9s11;s9s10;s10s19;s12s13s21;s8s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
