<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.9535"
                        y3="2.7810"
                        z3="-0.9672"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.5691"
                        y3="-0.9966"
                        z3="0.2997"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.9504"
                        y3="-0.0269"
                        z3="0.1576"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.1084"
                        y3="-0.5203"
                        z3="1.5760"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.2176"
                        y3="-1.2634"
                        z3="0.5366"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.9894"
                        y3="1.1996"
                        z3="-0.2581"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.1569"
                        y3="-1.1911"
                        z3="-1.0083"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.3749"
                        y3="0.6221"
                        z3="-0.1087"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.9191"
                        y3="0.6661"
                        z3="-0.1721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.0029"
                        y3="2.3627"
                        z3="0.6192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1478"
                        y3="1.3927"
                        z3="0.6044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4965"
                        y3="-1.7493"
                        z3="-1.1364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3788"
                        y3="-2.5522"
                        z3="-0.5379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2052"
                        y3="-0.1057"
                        z3="0.1260"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2793"
                        y3="0.2933"
                        z3="-0.0677"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2887"
                        y3="1.1817"
                        z3="-0.4059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5703"
                        y3="-0.9865"
                        z3="0.3818"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6202"
                        y3="0.7817"
                        z3="-0.2924"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9017"
                        y3="-1.3864"
                        z3="0.4952"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9267"
                        y3="-0.5024"
                        z3="0.1581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1380"
                        y3="3.3169"
                        z3="0.1292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3357"
                        y3="2.3574"
                        z3="1.4701"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.2803"
                        y3="0.7362"
                        z3="1.4520"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.0581"
                        y3="1.6910"
                        z3="0.1017"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.8107"
                        y3="-1.9867"
                        z3="-2.1434"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2698"
                        y3="-1.3911"
                        z3="-0.4714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3985"
                        y3="-2.7451"
                        z3="0.5247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9352"
                        y3="-3.3319"
                        z3="-1.1425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2869"
                        y3="1.5740"
                        z3="-0.4518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7516"
                        y3="1.6123"
                        z3="-0.5051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8458"
                        y3="-1.7343"
                        z3="0.6642"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.4213"
                        y3="1.4698"
                        z3="-0.5545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1274"
                        y3="-2.3898"
                        z3="0.8477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.0230609999998</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/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/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-15086.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=000145767.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145767</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 3 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 20 4 6 7 8 14 10 11 12 13 14 29 14 15 30 11 21 22 23 24 13 25 26 27 28 16 17 18 19 31 20 32 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7278 1.721 1.5101 1.6603 1.6605 1.7246 1.2284 1.4569 1.4571 1.4569 1.4571 1.3975 1.0157 1.3959 1.4142 1.017 1.5006 1.0811 1.0813 1.0803 1.0818 1.5007 1.0813 1.081 1.0801 1.0818 1.3866 1.3873 1.3949 1.3948 1.0788 1.3949 1.0881 1.3949 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 6 6 7 3 3 3 3 3 3 14 14 14 15 6 6 11 11 21 6 6 10 10 23 7 7 13 13 25 7 7 12 12 27 5 5 8 9 9 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 7 8 7 8 8 10 11 12 13 14 29 29 15 30 30 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 8 9 9 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">114.2722 114.6718 111.3203 105.3254 104.7752 105.6063 116.4086 116.5643 116.4047 116.5632 122.8687 118.9471 118.1842 127.8169 116.8521 115.331 115.6478 117.6598 118.0792 118.3824 115.9818 118.7782 115.496 118.5983 117.9257 115.4017 115.671 118.4716 118.0589 117.6933 115.964 119.1561 115.4926 118.3137 117.9131 115.3771 122.5813 126.9112 110.5074 120.8824 117.9594 121.1582 122.0792 118.4934 119.4274 119.4106 125.6898 114.8996 119.9994 120.1214 119.8793 120.0056 119.2839 120.7105 120.0407 119.9605 119.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">4 4 7 7 8 8 4 4 6 6 8 8 4 4 6 6 7 7 3 3 3 3 3 3 3 3 3 3 29 29 15 15 30 30 14 14 30 30 21 21 22 22 25 25 26 26 9 9 17 17 9 9 16 16 1 1 15 15 15 15 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 5 9 5 9 5 8 5 8 16 17 16 17 23 24 23 24 27 28 27 28 1 18 1 18 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">53.2458 -17.0042 179.9981 109.748 -68.8549 -139.1049 66.5083 -3.7442 -59.9992 -130.2518 -170.5538 119.1936 55.9887 -124.0664 179.9961 -0.059 -69.0588 110.8861 143.7532 0.5924 -0.5888 -144.1169 143.7872 -0.6272 -0.0685 -144.1344 0.1831 -179.9062 -179.7622 0.1485 -0.0949 179.9991 179.9232 0.0173 179.9552 -0.001 -0.0627 179.9811 -147.2276 0.1167 1.2692 148.6135 -146.5992 0.1544 0.5482 147.3018 0.0832 -179.9463 -179.962 0.0085 179.9447 -0.0702 -0.0114 179.9736 179.9719 -0.0131 0.0003 -179.9847 0.0056 179.9985 -179.9811 0.0119 -179.9524 -0.0061 0.0326 179.979 179.9495 0.0031 -0.0434 -179.9898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 61881 LenC2= 10101 LenP2D= 31002.</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= 250 RedAO= T EigKep= 4.72D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 19 out of a maximum of 172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00149 0.00317 0.01466 0.01559 0.01621 0.01674 0.01896 0.02012 0.02088 0.02156 0.02156 0.02157 0.02158 0.02181 0.02208 0.02223 0.02250 0.02447 0.02524 0.03260 0.03674 0.03833 0.03856 0.04053 0.04421 0.04714 0.05370 0.05472 0.07901 0.09412 0.10300 0.11517 0.12276 0.12285 0.12453 0.12514 0.15296 0.15569 0.15748 0.16000 0.16005 0.16044 0.16076 0.16371 0.17049 0.17564 0.18058 0.19110 0.21551 0.22370 0.23297 0.23448 0.24611 0.25002 0.25042 0.25988 0.26903 0.28419 0.29173 0.29934 0.31281 0.32918 0.33538 0.33761 0.35021 0.35110 0.35205 0.35777 0.35800 0.35839 0.35857 0.35892 0.35923 0.35970 0.36237 0.36531 0.37199 0.38585 0.40134 0.41068 0.42793 0.43598 0.44834 0.45238 0.45690 0.46119 0.46475 0.46970 0.47954 0.48719 0.64925 0.67117 0.90367</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77869037D-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">0.00211504 0.00000248 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.47020 3.43942 3.02847 3.38995 3.38084 3.34132 2.39237 2.87828 2.86237 2.88610 2.88552 2.64726 1.93727 2.64855 2.67045 1.93612 2.86441 2.06669 2.07316 2.07234 2.06678 2.85843 2.06768 2.07316 2.06987 2.06804 2.68860 2.68873 2.65194 2.66325 2.06261 2.66173 2.06437 2.65956 2.06620 2.02998 2.04663 2.04820 1.79149 1.63344 1.85555 2.03706 2.06695 2.02868 2.07608 2.16257 1.98447 2.13603 2.21981 2.06186 2.00143 1.98610 2.03941 2.09408 2.05494 2.02953 2.06801 1.98587 2.05167 2.09987 2.01015 1.97896 2.04227 2.09808 2.04931 2.02990 2.05171 1.96821 2.06567 2.08919 2.02506 2.13540 2.17640 1.97138 2.07398 2.16231 2.04689 2.07594 2.06010 2.14714 2.10776 2.06458 2.11082 2.05545 2.10836 2.11938 2.08996 2.09234 2.10088 2.07343 2.09059 2.11916 0.03862 -1.15671 2.29695 1.10162 -2.10808 2.97977 0.08370 -1.10114 -2.16429 2.93405 2.41519 1.23035 0.94068 -2.21671 3.07295 -0.08443 -1.38996 1.73584 2.42691 -0.01592 -0.02065 -2.46718 2.40496 -0.03285 -0.06233 -2.48997 0.19718 -2.94531 -2.92729 0.21341 0.06945 -3.07122 -3.05760 0.08492 3.09865 -0.04814 -0.05706 3.07933 -2.60918 -0.00156 0.03959 2.64722 -2.64158 0.00906 0.00448 2.65512 0.00069 3.13982 -3.13604 0.00308 3.14088 -0.00741 -0.00584 3.12905 3.14052 -0.00203 0.00137 -3.14117 0.00417 3.14101 -3.13054 0.00630 3.14112 -0.00323 0.00048 3.13932 3.13933 0.00053 0.00252 -3.13629</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00005 0.00006 0.00007 -0.00004 0.00000 -0.00005 -0.00004 -0.00005 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00007 0.00000 0.00001 -0.00002 -0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00005 -0.00006 0.00003 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00005 0.00013 0.00033 0.00026 -0.00006 -0.00036 -0.00006 0.00010 0.00010 -0.00015 0.00000 -0.00031 0.00000 0.00006 -0.00008 -0.00002 -0.00016 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00005 -0.00003 -0.00006 -0.00009 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00006 -0.00011 -0.00005 0.00024 0.00000 0.00021 -0.00008 0.00011 -0.00051 -0.00028 -0.00049 0.00005 -0.00020 0.00026 -0.00044 0.00019 -0.00014 0.00009 0.00005 -0.00008 -0.00006 -0.00012 0.00006 0.00009 -0.00006 -0.00005 0.00013 -0.00007 -0.00001 0.00012 -0.00023 -0.00011 -0.00030 0.00032 0.00005 -0.00004 0.00006 -0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00010 -0.00014 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00014 -0.00012 -0.00011 0.00011 0.00000 -0.00006 0.00002 0.00004 -0.00007 -0.00007 0.00013 -0.00027 0.00012 -0.00017 0.00022 -0.00068 -0.00029 0.00161 0.00165 0.00136 0.00140 0.00141 0.00145 -0.00009 0.00059 0.00035 0.00103 0.00022 0.00090 0.00060 0.00062 -0.00038 -0.00021 0.00044 0.00002 0.00012 0.00015 -0.00069 -0.00104 -0.00143 -0.00177 -0.00093 -0.00058 -0.00152 -0.00116 0.00030 0.00035 0.00087 0.00092 -0.00013 0.00000 -0.00004 0.00009 0.00025 0.00030 0.00015 0.00020 -0.00010 -0.00003 -0.00015 -0.00007 0.00005 0.00016 0.00010 0.00021 0.00007 0.00006 0.00000 -0.00001 -0.00005 -0.00001 -0.00016 -0.00012 0.00001 0.00006 0.00002 0.00006 0.00001 -0.00003 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00012 0.00013 -0.00002 -0.00008 -0.00006 0.00002 0.00000 -0.00013 0.00004 -0.00012 -0.00011 0.00009 0.00001 0.00003 0.00000 0.00000 0.00008 0.00003 0.00000 0.00002 0.00002 0.00007 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00017 0.00001 0.00009 0.00025 0.00006 -0.00022 0.00012 0.00013 0.00017 -0.00014 0.00003 -0.00004 0.00003 0.00005 0.00002 -0.00007 -0.00011 -0.00004 0.00004 0.00017 -0.00008 0.00001 0.00009 -0.00002 0.00003 -0.00003 0.00017 0.00018 -0.00002 -0.00017 -0.00002 0.00001 0.00006 -0.00009 0.00003 0.00002 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00169 -0.00184 -0.00158 -0.00174 -0.00176 -0.00191 0.00047 0.00036 0.00048 0.00037 0.00039 0.00028 -0.00050 0.00038 -0.00064 0.00024 -0.00038 0.00050 -0.00022 0.00011 0.00018 0.00009 0.00033 -0.00007 0.00042 0.00031 -0.00015 -0.00010 -0.00110 -0.00105 -0.00066 -0.00071 -0.00072 -0.00077 0.00023 0.00016 0.00029 0.00022 -0.00014 -0.00021 0.00011 0.00005 0.00024 0.00017 -0.00025 -0.00032 -0.00014 -0.00009 -0.00008 -0.00003 0.00014 0.00010 0.00008 0.00003 0.00001 0.00006 -0.00003 0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00007 0.00005 0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00007 0.00026 0.00031 0.00018 -0.00012 -0.00034 -0.00006 -0.00003 0.00013 -0.00027 -0.00010 -0.00022 0.00001 0.00009 -0.00008 -0.00002 -0.00008 -0.00005 -0.00006 -0.00005 -0.00005 0.00000 -0.00007 -0.00002 -0.00002 -0.00005 -0.00007 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00011 -0.00004 0.00007 0.00001 0.00029 0.00017 0.00017 -0.00073 -0.00016 -0.00036 0.00022 -0.00035 0.00029 -0.00049 0.00021 -0.00009 0.00011 -0.00002 -0.00019 -0.00010 -0.00009 0.00023 0.00002 -0.00005 0.00004 0.00011 -0.00004 -0.00004 0.00029 -0.00005 -0.00013 -0.00047 0.00030 0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00006 0.00011 0.00011 -0.00011 0.00000 -0.00002 -0.00006 0.00008 -0.00001 0.00013 -0.00012 -0.00015 0.00013 0.00002 -0.00007 0.00001 0.00006 -0.00009 -0.00007 0.00016 -0.00196 -0.00172 -0.00175 -0.00151 -0.00244 -0.00220 0.00208 0.00202 0.00184 0.00177 0.00180 0.00173 -0.00059 0.00097 -0.00029 0.00127 -0.00016 0.00140 0.00038 0.00073 -0.00020 -0.00012 0.00078 -0.00005 0.00055 0.00045 -0.00084 -0.00114 -0.00253 -0.00282 -0.00159 -0.00129 -0.00224 -0.00194 0.00052 0.00051 0.00116 0.00114 -0.00027 -0.00021 0.00008 0.00014 0.00049 0.00046 -0.00010 -0.00012 -0.00024 -0.00012 -0.00023 -0.00010 0.00019 0.00025 0.00018 0.00024 0.00008 0.00012 -0.00004 0.00000 -0.00011 -0.00004 -0.00018 -0.00011 0.00008 0.00011 0.00005 0.00007 -0.00001 -0.00004 -0.00008 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.47026 3.43968 3.02878 3.39013 3.38073 3.34097 2.39231 2.87825 2.86250 2.88583 2.88542 2.64704 1.93728 2.64864 2.67036 1.93610 2.86433 2.06664 2.07310 2.07230 2.06673 2.85843 2.06761 2.07314 2.06985 2.06799 2.68853 2.68870 2.65193 2.66327 2.06258 2.66171 2.06432 2.65946 2.06616 2.03005 2.04664 2.04850 1.79166 1.63361 1.85482 2.03690 2.06658 2.02890 2.07573 2.16287 1.98398 2.13624 2.21973 2.06198 2.00141 1.98591 2.03931 2.09399 2.05517 2.02954 2.06796 1.98591 2.05178 2.09984 2.01011 1.97925 2.04222 2.09794 2.04884 2.03020 2.05177 1.96823 2.06565 2.08921 2.02506 2.13535 2.17634 1.97149 2.07409 2.16219 2.04688 2.07592 2.06004 2.14722 2.10775 2.06472 2.11070 2.05530 2.10849 2.11940 2.08989 2.09234 2.10094 2.07334 2.09053 2.11932 0.03666 -1.15843 2.29520 1.10011 -2.11052 2.97757 0.08579 -1.09913 -2.16245 2.93582 2.41699 1.23208 0.94008 -2.21574 3.07267 -0.08316 -1.39011 1.73724 2.42730 -0.01519 -0.02085 -2.46730 2.40573 -0.03290 -0.06178 -2.48952 0.19634 -2.94645 -2.92982 0.21058 0.06786 -3.07251 -3.05984 0.08298 3.09918 -0.04763 -0.05590 3.08047 -2.60945 -0.00177 0.03967 2.64736 -2.64109 0.00952 0.00438 2.65499 0.00045 3.13970 -3.13627 0.00298 3.14107 -0.00716 -0.00567 3.12929 3.14060 -0.00191 0.00133 -3.14118 0.00406 3.14097 -3.13072 0.00618 3.14120 -0.00312 0.00053 3.13939 3.13932 0.00049 0.00244 -3.13639</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">0.000073 0.000020 0.008567 0.002115</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">-4.378697e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 3 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 20 4 6 7 8 14 10 11 12 13 14 29 14 15 30 11 21 22 23 24 13 25 26 27 28 16 17 18 19 31 20 32 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8363 1.8201 1.6026 1.7939 1.7891 1.7681 1.266 1.5231 1.5147 1.5273 1.527 1.4009 1.0252 1.4016 1.4131 1.0246 1.5158 1.0936 1.0971 1.0966 1.0937 1.5126 1.0942 1.0971 1.0953 1.0944 1.4227 1.4228 1.4033 1.4093 1.0915 1.4085 1.0924 1.4074 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 6 6 7 3 3 3 3 3 3 14 14 14 15 6 6 11 11 21 6 6 10 10 23 7 7 13 13 25 7 7 12 12 27 5 5 8 9 9 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 3 3 3 6 6 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 7 8 7 8 8 10 11 12 13 14 29 29 15 30 30 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 8 9 9 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.3093 117.2632 117.3533 102.6447 93.5892 106.3149 116.715 118.4273 116.2347 118.9503 123.9063 113.7018 122.3855 127.1858 118.1359 114.6736 113.7951 116.8494 119.9818 117.7395 116.2833 118.4885 113.7818 117.5522 120.3139 115.1731 113.3859 117.0135 120.211 117.4169 116.3045 117.5541 112.7701 118.3541 119.702 116.0273 122.3493 124.6986 112.952 118.8304 123.8911 117.2779 118.9427 118.0351 123.0221 120.7657 118.292 120.9412 117.7684 120.8 121.4315 119.7461 119.882 120.3713 118.7987 119.7821 121.419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 7 7 8 8 4 4 6 6 8 8 4 4 6 6 7 7 3 3 3 3 3 3 3 3 3 3 29 29 15 15 30 30 14 14 30 30 21 21 22 22 25 25 26 26 9 9 17 17 9 9 16 16 1 1 15 15 15 15 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 5 9 5 9 5 8 5 8 16 17 16 17 23 24 23 24 27 28 27 28 1 18 1 18 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">2.2126 -66.2749 131.6057 63.1183 -120.7842 170.7283 4.7959 -63.0908 -124.0047 168.1087 138.3803 70.4936 53.8968 -127.0082 176.0673 -4.8377 -79.6387 99.4563 139.0518 -0.9122 -1.1831 -141.359 137.794 -1.8821 -3.5711 -142.6648 11.2973 -168.754 -167.7214 12.2273 3.9791 -175.9681 -175.1873 4.8654 177.5396 -2.7583 -3.2693 176.4328 -149.495 -0.0893 2.2686 151.6744 -151.3512 0.5191 0.2566 152.1269 0.0398 179.8984 -179.6819 0.1767 179.959 -0.4248 -0.3346 179.2816 179.9385 -0.1162 0.0786 -179.976 0.239 179.9667 -179.367 0.3607 179.9727 -0.1853 0.0277 179.8697 179.8706 0.0301 0.1443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="2.9535"
                                 y3="2.7810"
                                 z3="-0.9672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.5691"
                                 y3="-0.9966"
                                 z3="0.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.9504"
                                 y3="-0.0269"
                                 z3="0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.1084"
                                 y3="-0.5203"
                                 z3="1.5760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.2176"
                                 y3="-1.2634"
                                 z3="0.5366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.9894"
                                 y3="1.1996"
                                 z3="-0.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.1569"
                                 y3="-1.1911"
                                 z3="-1.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.3749"
                                 y3="0.6221"
                                 z3="-0.1087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.9191"
                                 y3="0.6661"
                                 z3="-0.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.0029"
                                 y3="2.3627"
                                 z3="0.6192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.1478"
                                 y3="1.3927"
                                 z3="0.6044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4965"
                                 y3="-1.7493"
                                 z3="-1.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3788"
                                 y3="-2.5522"
                                 z3="-0.5379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.2052"
                                 y3="-0.1057"
                                 z3="0.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2793"
                                 y3="0.2933"
                                 z3="-0.0677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2887"
                                 y3="1.1817"
                                 z3="-0.4059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5703"
                                 y3="-0.9865"
                                 z3="0.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.6202"
                                 y3="0.7817"
                                 z3="-0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9017"
                                 y3="-1.3864"
                                 z3="0.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.9267"
                                 y3="-0.5024"
                                 z3="0.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1380"
                                 y3="3.3169"
                                 z3="0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3357"
                                 y3="2.3574"
                                 z3="1.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.2803"
                                 y3="0.7362"
                                 z3="1.4520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.0581"
                                 y3="1.6910"
                                 z3="0.1017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.8107"
                                 y3="-1.9867"
                                 z3="-2.1434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.2698"
                                 y3="-1.3911"
                                 z3="-0.4714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3985"
                                 y3="-2.7451"
                                 z3="0.5247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9352"
                                 y3="-3.3319"
                                 z3="-1.1425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.2869"
                                 y3="1.5740"
                                 z3="-0.4518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.7516"
                                 y3="1.6123"
                                 z3="-0.5051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8458"
                                 y3="-1.7343"
                                 z3="0.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4213"
                                 y3="1.4698"
                                 z3="-0.5545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1274"
                                 y3="-2.3898"
                                 z3="0.8477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.0230609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5896428 0.1041702 0.0930188</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  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="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.1709 -125.0717 -147.2712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0549 2.9751 3.4416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6670 7.7663 -14.4333 -3.0549 2.9751 3.4416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-285.7637 -38.5178 1.6302 -60.5241 10.7215 -7.9537 -18.7025 -12.0435 0.2051 -24.6768</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11395.4631 -1777.1433 -520.3131 51.0462 -6.7934 -80.6276 51.5268 59.4414 72.6143 -2129.3356 -2127.0509 -390.1478 60.4092 39.3611 -1.8172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.941642"
                                 y3="2.771957"
                                 z3="-0.827668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.703618"
                                 y3="-1.212938"
                                 z3="0.104268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.027861"
                                 y3="0.169253"
                                 z3="0.389513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.254033"
                                 y3="-0.24296"
                                 z3="1.921586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.290534"
                                 y3="-1.280039"
                                 z3="0.522283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.790944"
                                 y3="1.703244"
                                 z3="-0.142086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.569422"
                                 y3="-0.991111"
                                 z3="-0.859896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.403468"
                                 y3="0.684506"
                                 z3="-0.081876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.932506"
                                 y3="0.648897"
                                 z3="-0.086472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.538749"
                                 y3="2.499752"
                                 z3="0.919165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.303195"
                                 y3="1.78254"
                                 z3="-0.175741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.306511"
                                 y3="-2.230296"
                                 z3="-0.356263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.911636"
                                 y3="-2.367577"
                                 z3="-0.925022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.246698"
                                 y3="-0.071978"
                                 z3="0.146258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.257538"
                                 y3="0.161426"
                                 z3="-0.026279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.327734"
                                 y3="1.041719"
                                 z3="-0.348724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5973"
                                 y3="-1.168946"
                                 z3="0.346636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.67532"
                                 y3="0.651429"
                                 z3="-0.316051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.943037"
                                 y3="-1.58588"
                                 z3="0.383686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.965139"
                                 y3="-0.676545"
                                 z3="0.053329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.377341"
                                 y3="3.579559"
                                 z3="0.855752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.57088"
                                 y3="2.071831"
                                 z3="1.928822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.880015"
                                 y3="0.893734"
                                 z3="0.106951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.696691"
                                 y3="2.34006"
                                 z3="-1.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.177293"
                                 y3="-2.494529"
                                 z3="-0.963823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.421745"
                                 y3="-2.3345"
                                 z3="0.729748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.085517"
                                 y3="-2.567557"
                                 z3="-0.234164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.776983"
                                 y3="-2.724561"
                                 z3="-1.950717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.380874"
                                 y3="1.592506"
                                 z3="-0.55725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.852972"
                                 y3="1.644221"
                                 z3="-0.316058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.78984"
                                 y3="-1.854909"
                                 z3="0.608936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.468646"
                                 y3="1.358024"
                                 z3="-0.570485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.187795"
                                 y3="-2.611531"
                                 z3="0.672868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.0230609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.558809 0.000000 6.624996 9.833286 0.000000 7.418525 10.168496 1.602599 0.000000 5.356118 7.006954 3.100168 3.437427 0.000000 6.851270 10.894983 1.793884 2.886993 4.646960 0.000000 7.520351 10.320571 1.789066 2.897558 3.570015 2.797119 0.000000 4.877872 8.328252 1.768148 2.880737 2.337321 2.596439 2.846817 0.000000 3.015524 6.067005 4.017602 4.728088 2.363727 4.840013 4.853367 2.336250 0.000000 7.686467 11.867559 2.827461 3.190269 5.700146 1.523119 4.036184 3.758616 5.862730 0.000000 8.329543 12.377998 2.845935 3.563776 5.915522 1.514702 3.341733 4.052451 6.338539 1.515780 0.000000 8.819324 11.066618 2.819391 3.200909 4.219349 3.972961 1.527260 4.122987 5.984132 4.904488 4.138698 0.000000 7.790067 9.738877 2.859549 3.568531 3.185531 4.237659 1.526952 3.507232 4.957793 5.453386 4.848139 1.512617 0.000000 4.382010 7.043468 2.802184 3.496439 1.265990 3.974448 3.591330 1.400867 1.401551 5.062893 5.395468 4.625251 3.676862 0.000000 2.815154 4.655485 5.301735 5.859618 2.978492 6.242977 5.998061 3.698604 1.413139 7.249218 7.734018 6.993995 5.824428 2.521001 0.000000 1.836349 4.084761 6.457537 7.079856 4.386466 7.152335 7.208639 4.752166 2.441353 8.100307 8.664391 8.305892 7.133384 3.776492 1.422746 0.000000 4.126534 4.113699 5.782306 6.129928 2.895303 7.021253 6.286160 4.430017 2.502734 8.044274 8.449969 7.020195 5.779464 3.054802 1.422812 2.429836 0.000000 2.786401 2.786849 7.750440 8.287435 5.393800 8.533124 8.424339 6.083386 3.749849 9.478456 10.043398 9.432881 8.188232 4.996329 2.483896 1.403346 2.840966 0.000000 4.632592 2.799637 7.188460 7.481068 4.246866 8.420762 7.637885 5.827222 3.778700 9.429731 9.856572 8.307698 7.022130 4.461183 2.462124 2.796301 1.409331 2.455895 0.000000 4.094247 1.820061 8.044654 8.439974 5.310953 9.075824 8.589044 6.513823 4.247172 10.057954 10.561167 9.409857 8.115439 5.247608 2.835425 2.407317 2.436216 1.408528 1.407380 0.000000 7.553386 12.096298 3.697115 4.124255 6.358372 2.204564 4.948456 4.254927 6.137674 1.093645 2.269463 5.935354 6.378705 5.558715 7.515533 8.201194 8.452995 9.586331 9.804759 10.297585 0.000000 8.032833 11.884150 2.893127 2.663155 5.615581 2.243394 4.261629 4.000010 6.031037 1.097067 2.247033 4.878504 5.532257 5.145095 7.355227 8.284712 8.024261 9.620250 9.394311 10.099837 1.860694 0.000000 9.067683 12.758758 2.956264 3.388327 6.011663 2.254228 3.134689 4.485411 6.819663 2.244544 1.096637 3.528463 4.529062 5.715629 8.171524 9.220206 8.727943 10.566586 10.134961 10.958377 3.167395 2.533962 0.000000 8.651500 12.949093 3.721732 4.620928 6.688989 2.196944 3.956142 4.698125 6.906326 2.273159 1.093692 4.824444 5.470785 6.074944 8.308100 9.142793 9.110419 10.532826 10.504146 11.133241 2.614331 3.177510 1.849082 0.000000 9.678405 11.997473 3.680667 4.134499 5.250135 4.496500 2.203705 5.012570 6.926797 5.375521 4.350890 1.094171 2.269544 5.604624 7.950460 9.231408 7.994922 10.362946 9.264009 10.354159 6.391035 5.439373 3.622251 4.862865 0.000000 9.095104 11.199233 2.885733 2.675551 4.268704 4.178682 2.249025 4.345473 6.183436 4.839376 4.306610 1.097068 2.240488 4.784400 7.170359 8.521525 7.125467 9.631514 8.405342 9.556147 5.915569 4.569001 3.596655 5.155117 1.861356 0.000000 7.357648 8.899350 2.960932 3.378822 2.334926 4.599641 2.253596 3.326304 4.413145 5.746837 5.411119 2.249770 1.095330 3.123122 5.133488 6.507172 4.921607 7.488491 6.139128 7.305500 6.650370 5.690295 5.147340 6.144861 3.177549 2.537992 0.000000 8.010969 9.817829 3.730117 4.623922 3.792730 4.889245 2.196064 4.123208 5.349387 6.215584 5.463172 2.264075 1.094358 4.223250 6.113820 7.349750 6.048197 8.343037 7.204492 8.255363 7.083738 6.424505 5.191808 5.917939 2.605449 3.168957 1.857237 0.000000 4.488694 8.582956 2.373726 3.608641 3.256647 2.448074 3.399474 1.025161 2.542392 3.602093 3.945410 4.818046 4.261543 2.133491 3.945626 4.745297 4.926307 6.133619 6.271485 6.767073 3.863130 4.072646 4.601274 4.405566 5.593028 5.130755 4.231670 4.746361 0.000000 2.428184 6.524576 4.211203 5.043411 3.249880 4.647549 5.176708 2.463212 1.024551 5.597175 6.159319 6.452423 5.535127 2.090059 2.062876 2.547258 3.375759 3.949174 4.524565 4.736277 5.698671 5.885619 6.787878 6.625150 7.342544 6.689288 5.136195 5.910578 2.247424 0.000000 4.979796 4.981168 5.230260 5.455463 2.160078 6.661054 5.623638 4.138002 2.736358 7.688326 8.009862 6.183690 4.971894 2.745979 2.165144 3.416531 1.091484 3.932343 2.181599 3.432166 8.223654 7.590793 8.162947 8.736900 7.171027 6.231243 4.029526 5.306976 4.826809 3.738615 0.000000 2.907077 2.930921 8.632810 9.211877 6.428193 9.275921 9.342851 6.922305 4.616676 10.181874 10.787427 10.415163 9.177958 5.934963 3.469757 2.175483 3.933359 1.092419 3.450289 2.186809 10.193764 10.370542 11.378339 11.217874 11.328411 10.636972 8.519899 9.303920 6.853545 4.631531 5.024697 0.000000 5.725945 2.934064 7.738136 7.908870 4.674503 9.107235 8.071527 6.534197 4.669465 10.116247 10.493183 8.564910 7.281119 5.137254 3.450216 3.889678 2.171901 3.444205 1.093387 2.175377 10.569987 10.011278 10.675578 11.185819 9.507751 8.614184 6.338698 7.443394 7.084998 5.496403 2.515304 4.352456 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5497119 0.1008209 0.0892812</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= 228 230 230 230 231 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 61881 LenC2= 10021 LenP2D= 30514.</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= 250 RedAO= T EigKep= 5.45D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 228 228 228 229 229 MxSgAt= 33 MxSgA2= 33.</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">-2055.80216779097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.35516289432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.447004896655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.08223367684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.727070782525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.28465492653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202421249684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.37513565237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090480725846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.37882442219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003688769815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38012802514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001303602950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38032575529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197730154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38033940247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013647182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38034307847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003675994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055858028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215501815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055734789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001232393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055940910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002061209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055953467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055956590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055956927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055956971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055956974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.38055956973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-2056.38055957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.051229755379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.714384994412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.676179599799e+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=500327116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209616 IEndB=      209616 NGot=  2818572288 MDV=  2326151673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2326151673 LenY=  2326088732</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=  31375 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">-1.31372936e+00 1.26788568e+00 -6.90718632e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 17 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012285154 0.039976320 -0.013964935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044176374 -0.012095124 0.003369403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051115245 0.005561952 -0.023031041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014101205 -0.029940730 0.089700916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256604 -0.041816726 0.012446549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006625709 0.021353791 -0.044839092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015561054 -0.005602343 -0.037906412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002429696 0.019074928 -0.007438179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007805253 0.011249242 -0.003429611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215922 0.025321206 0.010975512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024680167 0.008109008 0.009594396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022518627 -0.013448825 -0.009450878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003085698 -0.030271088 -0.000464177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663586 0.030416477 -0.010797390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048583732 -0.003329096 0.002283224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023612407 -0.023461259 0.007843393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024717023 -0.025217296 0.008397668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010381988 0.007153937 -0.002793634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828885 -0.006958946 0.002398839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028008668 0.007907999 -0.002191518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002093 0.008481349 -0.004170779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191980 0.000605231 0.011213323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001561186 -0.006348420 0.009813763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006911459 0.000558380 -0.005477339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004385539 0.001522234 -0.008324363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009442161 0.001809452 0.006186162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618198 0.001080419 0.010974466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006443372 -0.004660461 -0.003991827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872860 0.005185912 -0.004306817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968096 0.004942162 -0.001967112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013649657 0.003712269 -0.000886933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002544297 0.003163129 -0.001170851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002329601 -0.004035085 0.001405273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089700916</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018680067</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">-2056.44018278741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023452368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051736271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023206986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002453817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023527771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003207848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023529859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023533419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023533617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023533621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023533628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44023533634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-2056.44023534</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.049136394025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.605720889257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.623283147959e+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=500327116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209616 IEndB=      209616 NGot=  2818572288 MDV=  2326151673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2326151673 LenY=  2326088732</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=  31375 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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.049136394025D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6285.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:06:34.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.004129 -0.001279 1.277508 -0.569744 -0.240043 -0.433044 -0.369832 -0.831182 -0.498680 -0.442029 -0.439078 -0.408739 -0.412738 0.400149 0.650466 -0.412797 -0.290813 -0.185346 -0.234266 -0.176382 0.257109 0.278939 0.297975 0.259635 0.254030 0.249195 0.294653 0.254957 0.329490 0.290956 0.323444 0.272981 0.258633</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.73E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.57E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2752888,6.6838277,-9.9591165,-1.1236486,3.5502091,2.5052274</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13Cl2N4O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1008798 0.7334408 -0.9080054</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.94164231"
                        y3="2.77195679"
                        z3="-0.82766801">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004217 0.000042332 -0.000020458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061525 -0.000017717 0.000002386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010372 0.000105929 -0.000058828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023153 -0.000029650 0.000069223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004416 0.000031580 -0.000022291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000963 0.000021710 0.000133077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011802 -0.000058940 -0.000040798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019094 -0.000092583 -0.000046333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032782 -0.000008735 0.000010145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010309 -0.000046041 -0.000026807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004186 0.000000928 -0.000057708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054790 0.000082815 -0.000029976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013266 0.000013739 0.000034255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018278 -0.000014349 0.000041126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004851 0.000046425 -0.000008230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001171 -0.000101827 0.000033585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022878 0.000019289 -0.000007371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000036190 0.000035224 -0.000016267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000041544 -0.000010178 0.000004299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000129960 0.000018326 0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005978 -0.000008088 -0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010247 0.000017034 -0.000010557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007493 0.000004544 -0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004815 -0.000009658 0.000007387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020621 -0.000020162 0.000007430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000026182 -0.000006788 0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008949 -0.000000001 0.000013318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001353 0.000001591 0.000016258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000016878 -0.000002283 -0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000112 -0.000007443 -0.000018527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011020 -0.000004983 -0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005548 -0.000010493 -0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004676 0.000008453 -0.000000238</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.70361811"
                        y3="-1.21293829"
                        z3="0.10426847"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.02786137"
                        y3="0.16925338"
                        z3="0.38951252"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.25403255"
                        y3="-0.24296003"
                        z3="1.92158649"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.29053383"
                        y3="-1.28003939"
                        z3="0.52228347"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.79094437"
                        y3="1.70324358"
                        z3="-0.14208594"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.56942236"
                        y3="-0.99111146"
                        z3="-0.85989571"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.40346763"
                        y3="0.68450637"
                        z3="-0.08187646"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.932506"
                        y3="0.64889702"
                        z3="-0.08647165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.53874926"
                        y3="2.49975167"
                        z3="0.91916509"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.30319456"
                        y3="1.78254"
                        z3="-0.17574072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.30651066"
                        y3="-2.23029635"
                        z3="-0.35626325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.91163562"
                        y3="-2.36757731"
                        z3="-0.92502188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.24669801"
                        y3="-0.07197768"
                        z3="0.14625828"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.25753849"
                        y3="0.16142646"
                        z3="-0.02627864"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.32773442"
                        y3="1.04171931"
                        z3="-0.34872385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5973003"
                        y3="-1.16894641"
                        z3="0.34663583"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67532001"
                        y3="0.65142901"
                        z3="-0.31605053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.94303717"
                        y3="-1.58587953"
                        z3="0.38368644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.96513929"
                        y3="-0.67654515"
                        z3="0.05332924"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.37734123"
                        y3="3.57955941"
                        z3="0.85575194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57088006"
                        y3="2.07183079"
                        z3="1.92882219"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.88001543"
                        y3="0.893734"
                        z3="0.1069511"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.69669095"
                        y3="2.34005984"
                        z3="-1.03043038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.17729347"
                        y3="-2.49452914"
                        z3="-0.96382302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.42174472"
                        y3="-2.33450044"
                        z3="0.72974836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.08551702"
                        y3="-2.56755711"
                        z3="-0.2341641"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77698282"
                        y3="-2.7245606"
                        z3="-1.95071744"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.38087365"
                        y3="1.5925063"
                        z3="-0.55724991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.85297245"
                        y3="1.6442206"
                        z3="-0.31605782"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78983988"
                        y3="-1.85490868"
                        z3="0.60893629"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.46864574"
                        y3="1.35802429"
                        z3="-0.57048467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.18779541"
                        y3="-2.61153125"
                        z3="0.67286828"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.0230609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13Cl2N4O2P)]</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="Cl"
                        id="a1"
                        x3="2.94164"
                        y3="2.77196"
                        z3="-0.82767"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.70362"
                        y3="-1.21294"
                        z3="0.10427"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.02786"
                        y3="0.16925"
                        z3="0.38951"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.25403"
                        y3="-0.24296"
                        z3="1.92159"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.29053"
                        y3="-1.28004"
                        z3="0.52228"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.79094"
                        y3="1.70324"
                        z3="-0.14209"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.56942"
                        y3="-0.99111"
                        z3="-0.8599"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.40347"
                        y3="0.68451"
                        z3="-0.08188"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.93251"
                        y3="0.6489"
                        z3="-0.08647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.53875"
                        y3="2.49975"
                        z3="0.91917"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.3032"
                        y3="1.78254"
                        z3="-0.17574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.30651"
                        y3="-2.2303"
                        z3="-0.35626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.91164"
                        y3="-2.36758"
                        z3="-0.92502"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2467"
                        y3="-0.07198"
                        z3="0.14626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.25754"
                        y3="0.16143"
                        z3="-0.02628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.32773"
                        y3="1.04172"
                        z3="-0.34872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5973"
                        y3="-1.16895"
                        z3="0.34664"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67532"
                        y3="0.65143"
                        z3="-0.31605"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.94304"
                        y3="-1.58588"
                        z3="0.38369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.96514"
                        y3="-0.67655"
                        z3="0.05333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.37734"
                        y3="3.57956"
                        z3="0.85575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57088"
                        y3="2.07183"
                        z3="1.92882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.88002"
                        y3="0.89373"
                        z3="0.10695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.69669"
                        y3="2.34006"
                        z3="-1.03043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.17729"
                        y3="-2.49453"
                        z3="-0.96382"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.42175"
                        y3="-2.3345"
                        z3="0.72975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.08552"
                        y3="-2.56756"
                        z3="-0.23416"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77698"
                        y3="-2.72456"
                        z3="-1.95072"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.38087"
                        y3="1.59251"
                        z3="-0.55725"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.85297"
                        y3="1.64422"
                        z3="-0.31606"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78984"
                        y3="-1.85491"
                        z3="0.60894"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.46865"
                        y3="1.35802"
                        z3="-0.57049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1878"
                        y3="-2.61153"
                        z3="0.67287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.0230609999998</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/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/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-16499.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=000145767-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=3GB</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">000145767</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000156 0.000045 0.083977 0.026490</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">-5.012802e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1876.8611663323</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="Cl"
                                 id="a1"
                                 x3="2.941642"
                                 y3="2.771957"
                                 z3="-0.827668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.703618"
                                 y3="-1.212938"
                                 z3="0.104268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.027861"
                                 y3="0.169253"
                                 z3="0.389513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.254033"
                                 y3="-0.24296"
                                 z3="1.921586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.290534"
                                 y3="-1.280039"
                                 z3="0.522283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.790944"
                                 y3="1.703244"
                                 z3="-0.142086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.569422"
                                 y3="-0.991111"
                                 z3="-0.859896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.403468"
                                 y3="0.684506"
                                 z3="-0.081876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.932506"
                                 y3="0.648897"
                                 z3="-0.086472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.538749"
                                 y3="2.499752"
                                 z3="0.919165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.303195"
                                 y3="1.78254"
                                 z3="-0.175741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.306511"
                                 y3="-2.230296"
                                 z3="-0.356263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.911636"
                                 y3="-2.367577"
                                 z3="-0.925022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.246698"
                                 y3="-0.071978"
                                 z3="0.146258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.257538"
                                 y3="0.161426"
                                 z3="-0.026279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.327734"
                                 y3="1.041719"
                                 z3="-0.348724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5973"
                                 y3="-1.168946"
                                 z3="0.346636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.67532"
                                 y3="0.651429"
                                 z3="-0.316051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.943037"
                                 y3="-1.58588"
                                 z3="0.383686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.965139"
                                 y3="-0.676545"
                                 z3="0.053329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.377341"
                                 y3="3.579559"
                                 z3="0.855752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.57088"
                                 y3="2.071831"
                                 z3="1.928822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.880015"
                                 y3="0.893734"
                                 z3="0.106951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.696691"
                                 y3="2.34006"
                                 z3="-1.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.177293"
                                 y3="-2.494529"
                                 z3="-0.963823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.421745"
                                 y3="-2.3345"
                                 z3="0.729748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.085517"
                                 y3="-2.567557"
                                 z3="-0.234164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.776983"
                                 y3="-2.724561"
                                 z3="-1.950717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.380874"
                                 y3="1.592506"
                                 z3="-0.55725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.852972"
                                 y3="1.644221"
                                 z3="-0.316058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.78984"
                                 y3="-1.854909"
                                 z3="0.608936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.468646"
                                 y3="1.358024"
                                 z3="-0.570485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.187795"
                                 y3="-2.611531"
                                 z3="0.672868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.0230609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.558809 0.000000 6.624995 9.833285 0.000000 7.418525 10.168496 1.602598 0.000000 5.356118 7.006954 3.100167 3.437428 0.000000 6.851269 10.894982 1.793884 2.886992 4.646960 0.000000 7.520351 10.320570 1.789066 2.897558 3.570015 2.797119 0.000000 4.877872 8.328252 1.768148 2.880737 2.337321 2.596439 2.846816 0.000000 3.015524 6.067005 4.017602 4.728088 2.363727 4.840012 4.853367 2.336250 0.000000 7.686467 11.867558 2.827462 3.190268 5.700146 1.523119 4.036184 3.758615 5.862730 0.000000 8.329543 12.377999 2.845936 3.563775 5.915522 1.514702 3.341733 4.052451 6.338539 1.515780 0.000000 8.819324 11.066619 2.819391 3.200908 4.219349 3.972961 1.527261 4.122986 5.984132 4.904488 4.138698 0.000000 7.790067 9.738878 2.859548 3.568531 3.185531 4.237659 1.526952 3.507232 4.957793 5.453386 4.848139 1.512617 0.000000 4.382010 7.043468 2.802184 3.496439 1.265989 3.974448 3.591329 1.400868 1.401551 5.062893 5.395469 4.625251 3.676861 0.000000 2.815154 4.655486 5.301734 5.859618 2.978492 6.242976 5.998060 3.698604 1.413139 7.249217 7.734018 6.993995 5.824427 2.521001 0.000000 1.836349 4.084761 6.457537 7.079856 4.386465 7.152335 7.208638 4.752166 2.441353 8.100306 8.664391 8.305892 7.133383 3.776492 1.422746 0.000000 4.126533 4.113700 5.782305 6.129928 2.895303 7.021252 6.286160 4.430017 2.502733 8.044273 8.449969 7.020195 5.779464 3.054802 1.422812 2.429835 0.000000 2.786401 2.786849 7.750439 8.287436 5.393800 8.533124 8.424338 6.083387 3.749849 9.478456 10.043399 9.432881 8.188232 4.996330 2.483896 1.403347 2.840966 0.000000 4.632593 2.799637 7.188459 7.481069 4.246866 8.420762 7.637885 5.827222 3.778700 9.429731 9.856572 8.307698 7.022130 4.461183 2.462124 2.796301 1.409331 2.455895 0.000000 4.094247 1.820061 8.044653 8.439974 5.310953 9.075824 8.589043 6.513823 4.247172 10.057953 10.561167 9.409857 8.115439 5.247607 2.835425 2.407317 2.436216 1.408528 1.407380 0.000000 7.553386 12.096297 3.697115 4.124254 6.358371 2.204563 4.948455 4.254926 6.137674 1.093644 2.269463 5.935353 6.378705 5.558715 7.515533 8.201194 8.452994 9.586331 9.804759 10.297584 0.000000 8.032833 11.884150 2.893127 2.663155 5.615581 2.243394 4.261629 4.000009 6.031037 1.097067 2.247034 4.878504 5.532256 5.145095 7.355227 8.284712 8.024260 9.620250 9.394311 10.099837 1.860693 0.000000 9.067683 12.758758 2.956264 3.388326 6.011663 2.254228 3.134689 4.485410 6.819663 2.244544 1.096637 3.528462 4.529061 5.715628 8.171523 9.220205 8.727942 10.566586 10.134960 10.958377 3.167395 2.533962 0.000000 8.651500 12.949093 3.721733 4.620927 6.688989 2.196944 3.956141 4.698125 6.906326 2.273159 1.093691 4.824444 5.470785 6.074944 8.308100 9.142793 9.110418 10.532826 10.504146 11.133241 2.614331 3.177510 1.849081 0.000000 9.678405 11.997472 3.680667 4.134498 5.250134 4.496500 2.203705 5.012569 6.926797 5.375521 4.350890 1.094171 2.269543 5.604623 7.950459 9.231407 7.994921 10.362946 9.264008 10.354158 6.391034 5.439373 3.622251 4.862866 0.000000 9.095104 11.199233 2.885732 2.675550 4.268704 4.178682 2.249026 4.345472 6.183436 4.839376 4.306609 1.097068 2.240488 4.784400 7.170359 8.521525 7.125467 9.631514 8.405342 9.556147 5.915568 4.569001 3.596654 5.155116 1.861356 0.000000 7.357648 8.899350 2.960931 3.378822 2.334926 4.599641 2.253596 3.326304 4.413145 5.746837 5.411119 2.249771 1.095331 3.123122 5.133487 6.507172 4.921607 7.488491 6.139128 7.305500 6.650369 5.690295 5.147340 6.144861 3.177548 2.537992 0.000000 8.010969 9.817829 3.730117 4.623922 3.792730 4.889245 2.196064 4.123208 5.349387 6.215584 5.463172 2.264075 1.094358 4.223250 6.113819 7.349749 6.048197 8.343037 7.204492 8.255363 7.083738 6.424505 5.191807 5.917940 2.605449 3.168956 1.857237 0.000000 4.488694 8.582956 2.373726 3.608641 3.256647 2.448073 3.399473 1.025161 2.542392 3.602093 3.945411 4.818046 4.261543 2.133491 3.945626 4.745296 4.926306 6.133620 6.271485 6.767073 3.863129 4.072646 4.601273 4.405566 5.593027 5.130754 4.231670 4.746361 0.000000 2.428184 6.524576 4.211202 5.043411 3.249880 4.647548 5.176708 2.463212 1.024551 5.597175 6.159319 6.452423 5.535127 2.090060 2.062876 2.547258 3.375759 3.949175 4.524566 4.736277 5.698671 5.885619 6.787878 6.625149 7.342544 6.689288 5.136195 5.910579 2.247424 0.000000 4.979796 4.981168 5.230260 5.455464 2.160079 6.661054 5.623638 4.138003 2.736359 7.688326 8.009863 6.183690 4.971894 2.745979 2.165143 3.416531 1.091484 3.932344 2.181598 3.432166 8.223654 7.590793 8.162947 8.736901 7.171027 6.231243 4.029526 5.306976 4.826809 3.738616 0.000000 2.907077 2.930920 8.632810 9.211878 6.428194 9.275921 9.342851 6.922306 4.616676 10.181874 10.787428 10.415163 9.177959 5.934963 3.469758 2.175484 3.933359 1.092419 3.450289 2.186809 10.193764 10.370542 11.378339 11.217874 11.328411 10.636972 8.519899 9.303921 6.853545 4.631532 5.024698 0.000000 5.725945 2.934064 7.738136 7.908870 4.674503 9.107234 8.071527 6.534196 4.669464 10.116247 10.493183 8.564910 7.281118 5.137254 3.450216 3.889677 2.171901 3.444205 1.093386 2.175377 10.569986 10.011278 10.675577 11.185819 9.507751 8.614184 6.338697 7.443393 7.084998 5.496403 2.515304 4.352456 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13Cl2N4O2P</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="Cl"
                                 id="a1"
                                 x3="2.612178"
                                 y3="2.836941"
                                 z3="-0.585262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.53293"
                                 y3="-1.025214"
                                 z3="0.196925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.257337"
                                 y3="-0.110398"
                                 z3="0.282232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.504423"
                                 y3="-0.633228"
                                 z3="1.776862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.458801"
                                 y3="-1.438912"
                                 z3="0.401738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.077952"
                                 y3="1.419065"
                                 z3="-0.170927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.709718"
                                 y3="-1.208818"
                                 z3="-1.055521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.647256"
                                 y3="0.508561"
                                 z3="-0.106192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.687067"
                                 y3="0.579943"
                                 z3="-0.043699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.890738"
                                 y3="2.108469"
                                 z3="0.917187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.590828"
                                 y3="1.431345"
                                 z3="-0.244263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.400301"
                                 y3="-2.511018"
                                 z3="-0.655651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.985824"
                                 y3="-2.546486"
                                 z3="-1.190445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.462365"
                                 y3="-0.207828"
                                 z3="0.106531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.031673"
                                 y3="0.150511"
                                 z3="0.024004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.067081"
                                 y3="1.098161"
                                 z3="-0.208583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.424156"
                                 y3="-1.18478"
                                 z3="0.319551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.430327"
                                 y3="0.76845"
                                 z3="-0.161341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.786704"
                                 y3="-1.541424"
                                 z3="0.369371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.772921"
                                 y3="-0.566495"
                                 z3="0.129352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.779144"
                                 y3="3.196341"
                                 z3="0.928946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.929406"
                                 y3="1.613492"
                                 z3="1.895481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.132128"
                                 y3="0.500356"
                                 z3="-0.037224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.987438"
                                 y3="2.025803"
                                 z3="-1.072202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.24106"
                                 y3="-2.773814"
                                 z3="-1.304705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.539352"
                                 y3="-2.692185"
                                 z3="0.417383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.169842"
                                 y3="-2.753958"
                                 z3="-0.489817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.807095"
                                 y3="-2.828124"
                                 z3="-2.232728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.655137"
                                 y3="1.44618"
                                 z3="-0.520636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.566514"
                                 y3="1.583638"
                                 z3="-0.210339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.643471"
                                 y3="-1.922754"
                                 z3="0.512588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.19571"
                                 y3="1.525823"
                                 z3="-0.345611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.072088"
                                 y3="-2.571763"
                                 z3="0.598391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Cl 2 N 4 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.0230609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5497120 0.1008209 0.0892812</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= 12561 NPrTT= 61881 LenC2= 10021 LenP2D= 30514.</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= 250 RedAO= T EigKep= 5.45D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33.</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">-2055.88539099376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.86610460555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.019286388212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.87833538162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.012230776070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.39994242523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.521607043607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.41477239585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014829970621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.43689153306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022119137207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.43809663380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001205100743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.43997293334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001876299542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44008011736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107184017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44010322033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023102976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44010750160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004281264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020401534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096513740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020636523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002349891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020530319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001062036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020652222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001219026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020657679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020657802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020657828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020657833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.44020657831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2056.44020658</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">2.049136663768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.605721834175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.623283797496e+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">IVT=      209524 IEndB=      209524 NGot=   402653184 MDV=   402523051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523051 LenY=   402460110</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">Fock matrices will be formed incrementally for  20 cycles.</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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652600 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.74D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.13D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.98D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.12D-03 3.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.94D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.40D-11 7.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 8.94D-15 1.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 102 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 205.25 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">299.374 -15.596 201.342 1.389 -5.853 115.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">451.073 -23.649 393.594 -1.682 -41.746 222.698</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">PT3034.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:22:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-100.73278 -100.71177 -76.49174 -18.75750 -18.73961 -14.06493 -14.04489 -14.03222 -14.02899 -10.05941 -9.99046 -9.98799 -9.97984 -9.95285 -9.94930 -9.94426 -9.94307 -9.94171 -9.93330 -9.92784 -9.21169 -9.19075 -7.03720 -7.02397 -7.02340 -7.01664 -7.00268 -7.00240 -6.46256 -4.67919 -4.67851 -4.67788 -0.98781 -0.91953 -0.89618 -0.89005 -0.86871 -0.84843 -0.82597 -0.80346 -0.76386 -0.70167 -0.69328 -0.66889 -0.61185 -0.60534 -0.57964 -0.57497 -0.56797 -0.55297 -0.53185 -0.52872 -0.51055 -0.47821 -0.47329 -0.45104 -0.44147 -0.43998 -0.43408 -0.41993 -0.41497 -0.40724 -0.38485 -0.37781 -0.37138 -0.36194 -0.35395 -0.34640 -0.34322 -0.34175 -0.33065 -0.32315 -0.32096 -0.31019 -0.30718 -0.30193 -0.27770 -0.27279 -0.26561 -0.25736 -0.24722 -0.24515 -0.23594 -0.22313 -0.21370 -0.21072</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.06610 -0.06465 -0.05413 -0.03233 -0.01695 -0.00894 -0.00405 0.02365 0.02988 0.04052 0.05054 0.05673 0.07522 0.08109 0.08609 0.10021 0.10437 0.11222 0.11620 0.12353 0.12361 0.13749 0.14728 0.14966 0.16061 0.17238 0.18889 0.18932 0.19804 0.20893 0.21209 0.22090 0.22850 0.23964 0.24634 0.25255 0.25942 0.27163 0.27427 0.27632 0.28189 0.28485 0.29519 0.30153 0.30298 0.31531 0.31788 0.32909 0.33484 0.33728 0.34394 0.34724 0.35170 0.35523 0.36664 0.37658 0.37850 0.38219 0.39467 0.39691 0.40107 0.40503 0.41441 0.41641 0.43336 0.44775 0.46257 0.47557 0.49169 0.49918 0.50384 0.51237 0.53112 0.53993 0.55590 0.57590 0.58151 0.58713 0.59783 0.60670 0.61329 0.61946 0.63430 0.66529 0.66880 0.68621 0.68693 0.70535 0.72753 0.73661 0.73961 0.76665 0.78036 0.78536 0.79788 0.80261 0.82072 0.82366 0.83959 0.85516 0.87020 0.88138 0.89503 0.90809 0.91360 0.94937 0.95577 0.97914 0.98818 1.00362 1.01362 1.02778 1.04951 1.08266 1.09838 1.10531 1.12243 1.13882 1.17239 1.18331 1.21592 1.21962 1.24497 1.26923 1.30061 1.31494 1.35049 1.39177 1.39621 1.47318 1.61770 1.71731 4.70270 4.71759 4.78534 5.84821 5.86820 5.88307 5.89386 5.90068 5.91190 6.30318 8.77351 8.84576 22.23636 22.37213 22.43720 22.44447 22.49857 22.55462 22.57134 22.58523 22.61681 22.66476 22.75171 31.44393 31.45275 31.48419 31.50916 41.50792 41.54126 166.67921 217.66872 217.75688</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.060155 -0.046321 1.251617 -0.579359 -0.293823 -0.465549 -0.405859 -0.821145 -0.467182 -0.412011 -0.366221 -0.408438 -0.391783 0.387673 0.609874 -0.343151 -0.296769 -0.214795 -0.212331 -0.111084 0.251749 0.284724 0.248266 0.252047 0.246751 0.281839 0.301334 0.248120 0.367037 0.306321 0.318000 0.281253 0.259369</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl P O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.060155 -0.046321 1.251617 -0.579359 -0.293823 -0.465549 -0.405859 -0.454108 -0.160861 0.124463 0.134092 0.120152 0.157670 0.387673 0.609874 -0.343151 0.021231 0.066459 0.047038 -0.111084</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10986221e+00 7.40981461e-01 -8.90627567e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99374398e+02 -1.55962692e+01 2.01342474e+02 1.38889199e+00 -5.85320388e+00 1.15028816e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.0076 -4.0104 0.0002 0.0013 0.0018 0.8479 16.9407 23.9187 41.5109</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">16.7269 23.8882 41.5076 44.9682 52.4667 70.5199 105.7239 111.7769 127.3463 141.3175 143.4142 165.1418 175.7643 182.3220 198.0320 219.1927 271.2755 288.2754 310.2496 338.4943 340.4221 364.7487 379.0393 391.2985 434.7719 440.8021 462.3690 504.5645 531.6239 552.6221 599.9271 635.0358 662.5107 694.3739 704.8406 716.9068 754.1636 768.6813 781.5115 788.4828 805.4624 817.2914 839.0258 855.5207 864.6777 880.7052 887.4641 974.7473 993.4319 999.7942 1003.2212 1015.5774 1035.5552 1076.6998 1081.0682 1082.4705 1113.4027 1117.9130 1118.9491 1128.1336 1143.7759 1154.1069 1163.7723 1180.3055 1236.9760 1238.5386 1242.6742 1295.7443 1348.1920 1388.5297 1395.2956 1454.9537 1455.2856 1458.4465 1469.9594 1478.9288 1508.3469 1574.5218 1605.7992 1632.8288 3078.8178 3079.4572 3086.2182 3089.2999 3171.0502 3185.2310 3186.7308 3188.4677 3192.0509 3203.8772 3206.2141 3489.7337 3516.5796</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000016175 0.000016505 -0.000034493</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000023894 0.000009148 -0.000000807</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000012945 -0.000020970 -0.000000240</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000034086 -0.000006558 0.000002912</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000114066 0.000091618 -0.000001337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000023341 -0.000009586 -0.000042340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000012249 -0.000000680 0.000008090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000067462 0.000008987 0.000000671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000000387 -0.000013359 0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000000799 -0.000005201 0.000009206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000012252 0.000018564 -0.000003129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000006763 0.000062438 0.000007028</array>
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                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.703618"
                        y3="-1.212938"
                        z3="0.104268"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.027861"
                        y3="0.169253"
                        z3="0.389513"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.254033"
                        y3="-0.24296"
                        z3="1.921586"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.290534"
                        y3="-1.280039"
                        z3="0.522283"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.790944"
                        y3="1.703244"
                        z3="-0.142086"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.569422"
                        y3="-0.991111"
                        z3="-0.859896"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.403468"
                        y3="0.684506"
                        z3="-0.081876"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.932506"
                        y3="0.648897"
                        z3="-0.086472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.538749"
                        y3="2.499752"
                        z3="0.919165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.303195"
                        y3="1.78254"
                        z3="-0.175741"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.306511"
                        y3="-2.230296"
                        z3="-0.356263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.911636"
                        y3="-2.367577"
                        z3="-0.925022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.246698"
                        y3="-0.071978"
                        z3="0.146258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.257538"
                        y3="0.161426"
                        z3="-0.026279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.327734"
                        y3="1.041719"
                        z3="-0.348724"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5973"
                        y3="-1.168946"
                        z3="0.346636"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67532"
                        y3="0.651429"
                        z3="-0.316051"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.943037"
                        y3="-1.58588"
                        z3="0.383686"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.965139"
                        y3="-0.676545"
                        z3="0.053329"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.377341"
                        y3="3.579559"
                        z3="0.855752"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57088"
                        y3="2.071831"
                        z3="1.928822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.880015"
                        y3="0.893734"
                        z3="0.106951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.696691"
                        y3="2.34006"
                        z3="-1.03043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.177293"
                        y3="-2.494529"
                        z3="-0.963823"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.421745"
                        y3="-2.3345"
                        z3="0.729748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.085517"
                        y3="-2.567557"
                        z3="-0.234164"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.776983"
                        y3="-2.724561"
                        z3="-1.950717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.380874"
                        y3="1.592506"
                        z3="-0.55725"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.852972"
                        y3="1.644221"
                        z3="-0.316058"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78984"
                        y3="-1.854909"
                        z3="0.608936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.468646"
                        y3="1.358024"
                        z3="-0.570485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.187795"
                        y3="-2.611531"
                        z3="0.672868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.0230609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13Cl2N4O2P/c12-8-1-2-10(9(13)7-8)14-11(18)15-20(19,16-3-4-16)17-5-6-17/h1-2,7,14-15H,3-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,10,11,12,13,18,20,16,15,14,2,1,9,8,6,7,5,4,3/E:(3,4,5,6)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:33ClClP4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s3;s3;s3;;s6;s6s10;s7;s7s12;s5s8s9;s9;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
