<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.03874"
                        y3="-2.85573"
                        z3="-0.22451"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.76057"
                        y3="-0.5149"
                        z3="0.25634"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.59921"
                        y3="3.13589"
                        z3="0.99828"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.22062"
                        y3="-0.67596"
                        z3="0.10965"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.13122"
                        y3="0.01684"
                        z3="-0.31371"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9330"
                        y3="-0.64699"
                        z3="0.43067"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.16469"
                        y3="2.77638"
                        z3="-1.11239"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0719"
                        y3="0.99082"
                        z3="0.02375"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26979"
                        y3="-0.16587"
                        z3="-0.08474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46186"
                        y3="0.88252"
                        z3="0.13781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.90334"
                        y3="-1.42933"
                        z3="-0.08443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05051"
                        y3="-0.38405"
                        z3="0.12665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.28919"
                        y3="-1.55073"
                        z3="0.01506"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.47305"
                        y3="2.36923"
                        z3="0.06012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.83682"
                        y3="0.15455"
                        z3="-0.95725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.11481"
                        y3="-1.0640"
                        z3="1.23271"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.07544"
                        y3="1.78255"
                        z3="0.24495"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.76629"
                        y3="-2.53384"
                        z3="0.00986"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.85198"
                        y3="-0.20722"
                        z3="-1.18018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88705"
                        y3="1.22128"
                        z3="-0.68223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.23731"
                        y3="0.07512"
                        z3="-1.88453"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.91893"
                        y3="-1.70983"
                        z3="0.83918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.56259"
                        y3="-1.64516"
                        z3="1.99696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.56254"
                        y3="-0.18715"
                        z3="1.72971"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.47061"
                        y3="2.10203"
                        z3="-1.79819"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66053"
                        y3="3.65571"
                        z3="-1.11311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C9H10Cl2N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0284999999999</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/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/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-25774.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=000287003.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287003</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 7 7 7 8 8 8 9 10 10 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 14 6 15 16 6 9 14 25 26 9 10 14 11 12 17 13 13 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7152 1.72 1.2181 1.3274 1.4858 1.4871 1.2797 1.4313 1.3954 1.0093 1.0095 1.4118 1.3988 1.5033 1.4134 1.3967 1.0945 1.3947 1.3976 1.0928 1.1005 1.1028 1.107 1.1039 1.1076 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 15 6 4 14 14 25 9 9 10 5 5 8 8 8 12 1 1 9 2 2 10 11 11 12 3 3 7 4 4 4 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 16 16 9 5 25 26 26 10 14 14 8 11 11 12 17 17 9 13 13 10 13 13 12 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">124.3161 113.9761 116.0249 117.0007 118.5827 120.9646 118.6349 115.635 120.4906 121.7877 117.6999 117.6354 123.5664 118.5355 119.2311 120.0895 120.6763 119.8143 118.6341 121.5488 119.1708 118.9549 121.8742 118.3148 120.7831 120.9017 120.7187 123.6736 115.4203 110.1367 112.3648 109.6792 109.0555 107.835 107.6365 108.7511 110.9913 112.1465 107.5892 109.273 107.9762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 16 6 6 6 16 16 16 6 6 6 15 15 15 9 6 6 25 25 26 26 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 8 8 17 17 1 1 9 9 2 2 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 14 14 14 14 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 8 11 3 8 3 8 5 11 5 11 12 17 12 17 3 7 3 7 1 13 1 13 2 13 2 13 12 18 12 18 11 18 11 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">8.3941 160.6394 -167.4482 70.7559 -48.9201 40.8146 -80.9812 159.3428 141.2745 23.106 -97.7613 -64.0681 177.7634 56.8961 169.0751 131.7586 -54.2265 165.1079 -19.689 10.6237 -174.1732 174.7467 0.4223 -6.9908 178.6848 -0.7838 178.5769 -179.1157 0.2449 -118.8769 66.0788 59.4321 -115.6123 5.652 -173.7331 179.6163 0.2312 -179.5921 0.5093 1.0511 -178.8475 -179.8941 0.3498 -0.502 179.7419 -179.7701 -0.0143 0.1287 179.8846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 38590 LenC2= 6791 LenP2D= 21825.</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= 196 RedAO= T EigKep= 4.32D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 13 out of a maximum of 126</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="72">0.00113 0.00401 0.00580 0.00757 0.01529 0.01658 0.01798 0.01827 0.01932 0.02062 0.02116 0.02124 0.02137 0.02143 0.02271 0.02393 0.04631 0.05417 0.05841 0.07173 0.07258 0.07483 0.07522 0.15034 0.15457 0.15767 0.15948 0.16001 0.16014 0.16028 0.16080 0.16166 0.16259 0.17549 0.23152 0.24334 0.24801 0.24871 0.24980 0.24994 0.25024 0.25160 0.27940 0.29930 0.32755 0.32883 0.32983 0.33328 0.33371 0.33375 0.33607 0.33685 0.33816 0.34019 0.34397 0.34901 0.35879 0.39658 0.40309 0.42383 0.43788 0.45148 0.45890 0.46092 0.46394 0.47268 0.47395 0.55586 0.65649 0.77917 0.83517 0.93383</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.15990756D-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">0.00247483 0.00000544 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000435 0.00000096 0.00000096</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">3.45535 3.43767 2.40441 2.55249 2.78474 2.77477 2.49823 2.70197 2.59697 1.95623 1.92599 2.72047 2.67318 2.88673 2.70094 2.64477 2.06714 2.65720 2.65861 2.06475 2.08117 2.09282 2.08602 2.08902 2.07826 2.09038 2.15515 2.01647 2.11076 1.99403 1.99293 2.05802 2.05869 2.16634 2.10208 2.19566 1.98544 2.06556 2.17453 2.04091 2.09560 2.04699 2.14059 2.13397 2.00586 2.14134 2.09079 2.07209 2.12015 2.06489 2.10151 2.11675 2.14270 2.10231 2.03774 1.89676 1.94327 1.91213 1.90306 1.91944 1.88922 1.93029 1.88253 1.93724 1.90832 1.89827 1.90693 -0.03238 3.06661 -2.85234 1.33445 -0.75475 0.33407 -1.76233 2.43166 2.14569 0.05961 -2.02885 -1.03732 -3.12340 1.07132 3.05573 2.52055 -0.69439 3.12200 -0.05096 -0.00223 3.10799 3.12706 0.05319 -0.01679 -3.09066 -0.02281 3.11411 3.12079 -0.02548 -3.01496 0.15723 0.12450 -2.98649 -0.04300 -3.11280 3.02619 -0.04362 3.13976 -0.02072 0.00310 3.12580 -3.07204 0.06012 0.00262 3.13478 -3.12954 0.02157 0.03074 -3.10133</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">0.00003 0.00001 -0.00011 -0.00023 0.00000 0.00000 -0.00019 0.00002 0.00006 -0.00010 0.00005 -0.00005 0.00003 -0.00008 -0.00004 0.00001 0.00004 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00010 0.00004 0.00005 -0.00004 -0.00022 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00010 -0.00002 -0.00008 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00014 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00010 0.00011 0.00006 0.00005 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00013 -0.00003 0.00011 -0.00001 0.00012 0.00005 -0.00001 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00006 -0.00009 0.00007 -0.00001 -0.00023 -0.00002 -0.00005 0.00007 -0.00004 0.00011 -0.00007 -0.00006 0.00008 -0.00002 0.00000 -0.00003 0.00004 0.00006 -0.00013 0.00006 -0.00004 -0.00005 0.00009 -0.00009 0.00004 0.00005 -0.00014 0.00000 0.00014 0.00006 -0.00005 0.00003 -0.00003 -0.00008 0.00007 0.00005 0.00005 -0.00004 -0.00004 -0.00002 0.00000 -0.00056 0.00011 -0.00013 -0.00010 -0.00017 -0.00082 -0.00079 -0.00086 -0.00085 -0.00086 -0.00087 -0.00021 -0.00022 -0.00022 -0.00079 0.00031 0.00029 -0.00052 -0.00050 0.00024 0.00026 -0.00013 -0.00011 0.00015 0.00016 0.00008 -0.00007 -0.00016 -0.00031 -0.00016 -0.00018 0.00010 0.00008 -0.00003 0.00012 -0.00005 0.00009 0.00016 -0.00003 0.00032 0.00013 0.00008 0.00006 -0.00004 -0.00007 -0.00018 -0.00015 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00009 0.00004 -0.00016 -0.00029 -0.00015 0.00002 -0.00018 -0.00011 0.00014 -0.00006 0.00005 0.00007 0.00005 -0.00029 -0.00019 -0.00002 0.00009 0.00018 0.00002 0.00000 -0.00002 -0.00008 0.00013 0.00003 -0.00002 -0.00007 -0.00035 0.00024 0.00022 0.00013 -0.00018 -0.00021 0.00002 0.00020 0.00000 0.00003 -0.00003 -0.00005 0.00010 -0.00003 0.00004 -0.00006 0.00002 -0.00001 -0.00003 0.00006 -0.00002 0.00008 -0.00006 -0.00001 0.00000 0.00002 0.00030 -0.00002 -0.00027 0.00002 0.00001 0.00034 -0.00003 -0.00002 -0.00032 0.00010 -0.00012 -0.00006 -0.00011 0.00010 0.00009 0.00003 0.00305 -0.00427 -0.00425 -0.00408 -0.00744 -0.00743 -0.00725 -0.00293 -0.00278 -0.00277 -0.00001 0.00014 0.00015 -0.00093 0.00015 0.00038 0.00020 0.00041 -0.00048 -0.00027 0.00024 0.00002 -0.00021 -0.00042 -0.00021 -0.00002 0.00019 0.00037 0.00097 0.00076 0.00055 0.00034 0.00031 -0.00011 0.00054 0.00011 -0.00004 0.00027 -0.00024 0.00007 -0.00046 -0.00030 -0.00006 0.00010 0.00017 0.00001 -0.00013 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00019 0.00015 -0.00010 -0.00023 -0.00014 0.00000 -0.00013 -0.00011 0.00010 0.00007 0.00003 0.00018 0.00004 -0.00016 -0.00015 -0.00003 0.00004 0.00016 -0.00001 -0.00003 -0.00003 -0.00009 0.00015 0.00006 -0.00002 -0.00008 -0.00029 0.00014 0.00029 0.00012 -0.00041 -0.00024 -0.00003 0.00027 -0.00004 0.00014 -0.00010 -0.00011 0.00018 -0.00006 0.00004 -0.00009 0.00005 0.00005 -0.00016 0.00013 -0.00006 0.00002 0.00004 -0.00010 0.00004 0.00006 0.00016 -0.00002 -0.00013 0.00008 -0.00004 0.00036 -0.00006 -0.00010 -0.00026 0.00016 -0.00008 -0.00010 -0.00015 0.00009 0.00009 -0.00052 0.00316 -0.00439 -0.00435 -0.00424 -0.00826 -0.00822 -0.00811 -0.00378 -0.00364 -0.00364 -0.00022 -0.00008 -0.00008 -0.00172 0.00047 0.00068 -0.00033 -0.00009 -0.00025 -0.00001 0.00011 -0.00009 -0.00006 -0.00026 -0.00012 -0.00009 0.00003 0.00006 0.00081 0.00058 0.00066 0.00042 0.00029 0.00000 0.00049 0.00021 0.00011 0.00023 0.00008 0.00020 -0.00038 -0.00024 -0.00010 0.00003 0.00000 -0.00014 -0.00012 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">3.45554 3.43782 2.40430 2.55226 2.78460 2.77477 2.49810 2.70186 2.59707 1.95630 1.92601 2.72065 2.67322 2.88656 2.70079 2.64474 2.06718 2.65736 2.65859 2.06472 2.08114 2.09274 2.08617 2.08908 2.07824 2.09030 2.15486 2.01661 2.11105 1.99414 1.99251 2.05778 2.05866 2.16660 2.10204 2.19581 1.98533 2.06545 2.17471 2.04086 2.09564 2.04689 2.14064 2.13402 2.00570 2.14147 2.09073 2.07212 2.12019 2.06479 2.10155 2.11681 2.14286 2.10229 2.03761 1.89684 1.94323 1.91249 1.90300 1.91934 1.88897 1.93044 1.88245 1.93713 1.90817 1.89836 1.90703 -0.03291 3.06977 -2.85673 1.33010 -0.75899 0.32581 -1.77055 2.42355 2.14191 0.05597 -2.03249 -1.03754 -3.12348 1.07124 3.05401 2.52102 -0.69371 3.12167 -0.05105 -0.00247 3.10798 3.12717 0.05310 -0.01685 -3.09092 -0.02293 3.11403 3.12081 -0.02541 -3.01415 0.15781 0.12516 -2.98607 -0.04271 -3.11280 3.02668 -0.04341 3.13987 -0.02049 0.00317 3.12600 -3.07242 0.05987 0.00252 3.13481 -3.12954 0.02143 0.03062 -3.10159</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">0.000233 0.000047 0.009310 0.002475</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">-7.355056e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 7 7 7 8 8 8 9 10 10 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 14 6 15 16 6 9 14 25 26 9 10 14 11 12 17 13 13 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8285 1.8191 1.2724 1.3507 1.4736 1.4683 1.322 1.4298 1.3743 1.0352 1.0192 1.4396 1.4146 1.5276 1.4293 1.3996 1.0939 1.4061 1.4069 1.0926 1.1013 1.1075 1.1039 1.1055 1.0998 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 15 6 4 14 14 25 9 9 10 5 5 8 8 8 12 1 1 9 2 2 10 11 11 12 3 3 7 4 4 4 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">15 16 16 9 5 25 26 26 10 14 14 8 11 11 12 17 17 9 13 13 10 13 13 12 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">123.4812 115.5353 120.9378 114.2493 114.1863 117.9156 117.9543 124.1219 120.4404 125.8023 113.7572 118.3477 124.5912 116.9358 120.0689 117.2839 122.6467 122.2672 114.9271 122.6898 119.7935 118.7221 121.4758 118.3093 120.4078 121.2806 122.7679 120.4536 116.754 108.6763 111.3413 109.557 109.0372 109.9756 108.2444 110.5973 107.8608 110.9955 109.3387 108.763 109.2593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 16 6 6 6 16 16 16 6 6 6 15 15 15 9 6 6 25 25 26 26 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 8 8 17 17 1 1 9 9 2 2 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 14 14 14 14 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 8 11 3 8 3 8 5 11 5 11 12 17 12 17 3 7 3 7 1 13 1 13 2 13 2 13 12 18 12 18 11 18 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-1.8554 175.7039 -163.427 76.4584 -43.244 19.1407 -100.9739 139.3237 122.939 3.4154 -116.2447 -59.4343 -178.9579 61.3819 175.0805 144.4171 -39.7856 178.8773 -2.92 -0.1277 178.075 179.1674 3.0476 -0.9621 -177.0819 -1.3068 178.4256 178.8079 -1.4597 -172.7445 9.0087 7.1336 -171.1132 -2.4636 -178.3505 173.3877 -2.4991 179.895 -1.1873 0.1774 179.0951 -176.0152 3.4444 0.15 179.6096 -179.3095 1.2359 1.7615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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="0.03874"
                                 y3="-2.855734"
                                 z3="-0.224514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.760566"
                                 y3="-0.514895"
                                 z3="0.256343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.599214"
                                 y3="3.135892"
                                 z3="0.998284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.22062"
                                 y3="-0.675956"
                                 z3="0.10965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.131221"
                                 y3="0.016838"
                                 z3="-0.313713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.932996"
                                 y3="-0.646988"
                                 z3="0.430666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.164692"
                                 y3="2.776384"
                                 z3="-1.112391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.071901"
                                 y3="0.990818"
                                 z3="0.023749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.269787"
                                 y3="-0.16587"
                                 z3="-0.084738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.461855"
                                 y3="0.882524"
                                 z3="0.137806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.903342"
                                 y3="-1.429327"
                                 z3="-0.08443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.050509"
                                 y3="-0.384045"
                                 z3="0.126647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.289192"
                                 y3="-1.550727"
                                 z3="0.015055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.473049"
                                 y3="2.369228"
                                 z3="0.060122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.836818"
                                 y3="0.154553"
                                 z3="-0.957254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.114806"
                                 y3="-1.063999"
                                 z3="1.232706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.075437"
                                 y3="1.782553"
                                 z3="0.244945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.76629"
                                 y3="-2.533836"
                                 z3="0.009859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.851985"
                                 y3="-0.207216"
                                 z3="-1.180181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.887053"
                                 y3="1.221282"
                                 z3="-0.682233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.237314"
                                 y3="0.075115"
                                 z3="-1.884526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.918932"
                                 y3="-1.709827"
                                 z3="0.83918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.562591"
                                 y3="-1.645155"
                                 z3="1.996955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.562537"
                                 y3="-0.187151"
                                 z3="1.729711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.470611"
                                 y3="2.102032"
                                 z3="-1.798187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.660525"
                                 y3="3.655707"
                                 z3="-1.113111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H10Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0284999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.361351 0.000000 6.148317 5.585300 0.000000 3.871364 7.984159 5.469094 0.000000 3.074596 5.943135 3.800558 2.241604 0.000000 2.982621 6.697134 4.587424 1.327353 1.279691 0.000000 5.703064 6.079812 2.273268 4.769773 3.031033 4.150590 0.000000 4.011374 3.990930 2.403018 4.605567 2.432337 3.446360 2.451168 0.000000 2.711106 4.517217 3.490428 3.532834 1.431305 2.312870 3.146697 1.411766 0.000000 4.512075 2.692750 3.047543 5.892383 3.723369 4.662605 3.471087 1.398824 2.440045 0.000000 1.715161 3.978755 4.701701 4.196701 2.506673 2.987004 4.459305 2.428419 1.413406 2.796964 0.000000 3.971904 1.719953 4.377049 6.277942 4.223919 4.999689 4.675580 2.411582 2.797266 1.396723 2.397393 0.000000 2.679497 2.690512 5.078106 5.579624 3.776847 4.337781 5.100644 2.818035 2.450670 2.442456 1.394710 1.397570 0.000000 5.257678 5.171022 1.218129 4.787357 2.871789 3.876069 1.395448 1.503317 2.547356 2.484285 3.825581 3.772034 4.320469 0.000000 4.901442 8.708386 5.691300 1.485843 2.784487 2.488640 4.514706 5.075158 4.210482 6.434468 5.073422 6.992868 6.432835 4.951242 0.000000 4.684882 8.945783 6.317913 1.487078 3.530071 2.361665 5.987606 5.708396 4.665506 6.945519 5.200973 7.281994 6.536878 5.848967 2.521522 0.000000 5.606442 2.849220 2.920741 6.760392 4.596283 5.569700 3.650821 2.165624 3.431722 1.094538 3.891357 2.169968 3.432461 2.674092 7.202426 7.796033 0.000000 2.833151 2.848511 6.149717 6.269351 4.669179 5.081394 6.168350 3.910797 3.442200 3.432283 2.167811 2.171640 1.092773 5.413088 7.194705 7.141797 4.333826 0.000000 5.576314 9.724166 6.755564 2.131838 3.826885 3.362845 5.556724 6.162561 5.237772 7.511117 5.984815 8.011771 7.364103 6.044204 1.100517 2.664495 8.296637 8.054034 0.000000 5.625040 8.869980 5.159114 2.161186 3.030033 2.923579 4.057012 5.014255 4.422727 6.410605 5.507357 7.166668 6.805604 4.569394 1.102756 2.990213 7.046343 7.671172 1.794339 0.000000 4.645039 8.300453 5.691915 2.130991 2.628018 2.753687 4.163418 4.800975 3.949312 6.101005 4.759067 6.617580 6.065809 4.776129 1.107045 3.432886 6.877559 6.814586 1.784089 1.783639 0.000000 5.124531 9.770376 7.345491 2.117868 4.319408 3.195673 6.821841 6.621819 5.491833 7.854185 5.901746 8.110326 7.256828 6.805812 2.806075 1.103891 8.744128 7.773635 2.517964 3.459895 3.665028 0.000000 4.337966 8.578004 6.416882 2.149002 3.743390 2.470866 6.384650 5.685104 4.605307 6.792610 4.931866 6.987241 6.179014 6.012735 3.470086 1.107592 7.673470 6.692760 3.718118 3.936977 4.258055 1.784457 0.000000 5.604023 9.444495 6.182336 2.159692 3.998890 2.968746 6.016737 6.003733 5.161786 7.281514 5.891514 7.782484 7.193440 5.888950 2.804142 1.102878 8.026388 7.885209 2.924321 2.873575 3.858459 1.799612 1.788040 0.000000 5.219426 6.199566 3.167592 4.349668 2.643502 3.829291 1.009284 2.633171 2.937257 3.719493 4.158751 4.720577 4.924125 2.101238 3.978843 5.700019 4.104986 5.936146 4.991092 3.700426 3.430815 6.424448 6.164808 5.867732 0.000000 6.601143 6.975497 2.512994 5.178082 3.755258 4.745062 1.009485 3.375705 4.065401 4.359426 5.418619 5.623911 6.089380 2.077617 4.729821 6.301630 4.394364 7.163419 5.700439 4.064796 4.478344 7.122810 6.796590 6.170486 1.708597 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5994642 0.2732255 0.2008471</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.03062 -14.01067 -10.00711 -9.97086 -9.96677 -9.95872 -9.94586 -9.94562 -9.93077 -9.92762 -9.92180 -9.19338 -9.19124 -7.01884 -7.01658 -7.00528 -7.00437 -7.00309 -7.00249 -1.01182 -0.97420 -0.87820 -0.84313 -0.82468 -0.82125 -0.77314 -0.71821 -0.69626 -0.68150 -0.65413 -0.60471 -0.57207 -0.53372 -0.52634 -0.50090 -0.48388 -0.47091 -0.45614 -0.45069 -0.44196 -0.42448 -0.40918 -0.39028 -0.38873 -0.38119 -0.37241 -0.36669 -0.36094 -0.35740 -0.35471 -0.34259 -0.33661 -0.32453 -0.28934 -0.28135 -0.27290 -0.24143 -0.23482 -0.23203 -0.21578 -0.20720 -0.18269</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.08033 -0.06069 -0.03541 -0.01117 0.00267 0.04620 0.05959 0.06745 0.08132 0.08875 0.09114 0.10794 0.11966 0.13240 0.13968 0.14670 0.14775 0.15438 0.16414 0.17633 0.18388 0.19197 0.19702 0.20875 0.23300 0.23713 0.24748 0.25628 0.26338 0.26768 0.27540 0.28132 0.28300 0.29993 0.31349 0.32073 0.32912 0.33896 0.34201 0.36420 0.36589 0.37593 0.39208 0.39809 0.40521 0.41282 0.42030 0.43372 0.44503 0.46204 0.47161 0.47548 0.49472 0.50848 0.52127 0.53523 0.53811 0.55228 0.56271 0.57699 0.59120 0.59805 0.61283 0.62609 0.64493 0.65941 0.66952 0.67524 0.69276 0.71334 0.72960 0.75777 0.76647 0.77489 0.79366 0.81146 0.83282 0.84997 0.85792 0.87968 0.90182 0.90786 0.94556 0.95683 0.97840 0.98253 1.00169 1.01747 1.04135 1.05632 1.06996 1.08006 1.09364 1.11033 1.13170 1.16120 1.18995 1.20738 1.25233 1.26842 1.33832 1.37696 1.42123 1.47980 1.69505 5.86664 5.88024 5.89860 5.90288 5.90576 5.93398 8.82213 8.90825 22.24894 22.48926 22.50917 22.53713 22.54944 22.58636 22.67444 22.68618 22.79333 31.33369 31.44650 31.47344 31.56772 41.55489 217.73154 217.83575</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">0.74381 1.22404 0.97441 1.00967 1.08983 0.92191 1.79803 1.78882 1.80218 0.22707 0.22792 0.22744 0.87034 0.75249 0.91538 0.81726 0.63724 0.95070 0.74381 1.22405 0.97434 1.00988 1.08834 0.92273 1.78320 1.80357 1.80226 0.22824 0.22680 0.22757 0.68228 0.93900 0.91504 0.52100 0.94747 0.95931 1.13244 0.85925 0.97192 0.83945 1.10264 1.17967 1.12768 0.39062 0.32002 0.28927 1.15933 0.83099 0.84390 0.67492 0.90010 1.12652 1.00153 0.03358 0.31769 0.16726 1.15966 0.83035 0.87430 0.81541 0.90774 0.98710 1.03344 0.05727 0.25714 0.26470 1.15998 0.83003 0.91420 0.80915 0.87333 0.92056 1.04978 -0.04325 0.21591 0.23152 1.15918 0.83123 0.83374 0.71839 1.10912 1.01102 1.01482 0.43056 0.24127 0.24840 1.17429 0.81386 0.75690 0.42197 0.92563 0.90245 0.80159 -0.13643 -0.14218 0.23201 1.17431 0.81385 0.76007 0.33369 0.85036 0.92262 0.82636 0.07589 -0.16924 0.20255 1.17432 0.81398 0.74983 0.54474 0.92461 0.93240 0.78025 0.10467 0.13295 0.21515 1.17432 0.81387 0.74717 0.64531 0.91571 0.84231 0.85378 0.05434 -0.04665 0.26244 1.17435 0.81399 0.75318 0.60504 0.79885 0.96376 0.84421 -0.06433 -0.00009 0.25271 1.17432 0.81403 0.75007 0.50607 0.90274 0.94142 0.79414 0.01213 0.12645 0.20941 1.17449 0.81399 0.79220 0.26090 0.78291 0.89560 0.83152 0.15734 0.14391 0.05672 1.17424 0.81443 0.73563 0.69075 0.92689 0.89873 0.86728 0.19763 0.16724 0.16408 1.17427 0.81439 0.73831 0.68517 0.89253 0.94421 0.84507 0.16179 0.19899 0.13643 0.50896 0.20902 0.50817 0.21567 0.51050 0.25863 0.50834 0.24663 0.50484 0.23399 0.51141 0.25786 0.50403 0.22735 0.51137 0.25424 0.49521 0.17478 0.49658 0.18400</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.9142 -1.0299 -2.5425</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5194</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4519 -111.4154 -106.9509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9322 0.8754 -9.8529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4875 -9.4760 -5.0115 3.9322 0.8754 -9.8529</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">214.3998 31.5302 -13.7134 44.3239 9.1383 3.1854 48.9604 11.7775 -29.7652 -6.8807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4178.2279 -1915.7627 -334.8698 -48.0141 58.0774 116.6243 -80.2843 34.7450 5.3276 -1000.6356 -783.0688 -389.9901 -9.5119 9.9764 17.8269</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="0.101992"
                                 y3="-2.932944"
                                 z3="-0.039978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.854701"
                                 y3="-0.612872"
                                 z3="0.464035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.558986"
                                 y3="3.434759"
                                 z3="-0.241023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.245134"
                                 y3="-0.52935"
                                 z3="0.154852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.145849"
                                 y3="0.12228"
                                 z3="-0.296499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.928216"
                                 y3="-0.663186"
                                 z3="0.42367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.593935"
                                 y3="2.706373"
                                 z3="-0.725402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.134953"
                                 y3="1.040683"
                                 z3="-0.134983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.252539"
                                 y3="-0.096025"
                                 z3="-0.093421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.528305"
                                 y3="0.873202"
                                 z3="0.042687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.858588"
                                 y3="-1.380665"
                                 z3="0.065409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.062088"
                                 y3="-0.406421"
                                 z3="0.233437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.244629"
                                 y3="-1.551426"
                                 z3="0.229541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.713203"
                                 y3="2.491627"
                                 z3="-0.359527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.775895"
                                 y3="0.377681"
                                 z3="-0.878177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.14783"
                                 y3="-1.315349"
                                 z3="1.00537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.14765"
                                 y3="1.774736"
                                 z3="0.02774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.669144"
                                 y3="-2.551953"
                                 z3="0.341565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.814681"
                                 y3="0.088163"
                                 z3="-1.101738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.760029"
                                 y3="1.430987"
                                 z3="-0.536426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.158447"
                                 y3="0.300858"
                                 z3="-1.789985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.782337"
                                 y3="-1.979149"
                                 z3="0.38989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.529644"
                                 y3="-1.925348"
                                 z3="1.680082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.801263"
                                 y3="-0.655237"
                                 z3="1.606133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.222501"
                                 y3="1.885796"
                                 z3="-0.781766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.88733"
                                 y3="3.664978"
                                 z3="-0.909086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0284999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.495959 0.000000 6.583837 5.267083 0.000000 3.961636 8.106163 6.241029 0.000000 3.238801 6.093066 4.276883 2.243956 0.000000 2.949892 6.783224 5.421767 1.350721 1.322006 0.000000 5.702079 6.489975 2.323841 4.274764 2.676958 3.801921 0.000000 4.162784 4.114558 2.433649 4.661991 2.464063 3.549404 2.472280 0.000000 2.859486 4.664523 3.767629 3.533146 1.429820 2.311871 2.994887 1.439613 0.000000 4.627315 2.792502 2.753479 5.942418 3.765413 4.729294 3.701197 1.414584 2.477304 0.000000 1.828494 4.088682 4.875732 4.192048 2.531321 2.899897 4.408977 2.445293 1.429273 2.805064 0.000000 4.058260 1.819136 4.151999 6.308909 4.274002 5.000526 4.896464 2.437970 2.845479 1.399552 2.415119 0.000000 2.736395 2.783585 5.055055 5.584596 3.817505 4.270748 5.205595 2.843113 2.488156 2.448308 1.406132 1.406874 0.000000 5.494781 5.241009 1.272356 5.005928 3.012283 4.188477 1.374260 1.527590 2.641773 2.464888 3.898250 3.777241 4.363319 0.000000 5.016012 8.790330 6.181638 1.473622 2.705683 2.488399 3.946012 5.010821 4.131406 6.390341 5.045846 6.971981 6.418348 4.988964 0.000000 4.480867 9.046108 7.528929 1.468344 3.574007 2.385451 5.639148 5.895683 4.696524 7.091353 5.094312 7.307869 6.443692 6.323421 2.559772 0.000000 5.720753 2.967329 2.313388 6.796518 4.611928 5.644878 3.928693 2.148549 3.449072 1.093881 3.898433 2.192505 3.452467 2.567186 7.120950 7.983008 0.000000 2.823105 2.924328 6.116583 6.253356 4.702427 4.970905 6.279816 3.935464 3.472863 3.441054 2.174004 2.183897 1.092619 5.454809 7.183944 6.959954 4.364366 0.000000 5.697707 9.820389 7.250115 2.103288 3.756316 3.350086 4.981099 6.102463 5.169850 7.472981 5.975422 8.004424 7.368474 6.073304 1.101307 2.618099 8.216993 8.066038 0.000000 5.715906 8.910210 5.691598 2.141472 2.933295 2.943278 3.418548 4.926900 4.316100 6.339530 5.440516 7.107042 6.748141 4.600658 1.107474 3.173308 6.939199 7.613734 1.798623 0.000000 4.781414 8.374130 5.871525 2.116401 2.512557 2.709819 3.673767 4.660435 3.830232 6.002118 4.733559 6.579479 6.058273 4.672832 1.103874 3.377130 6.726315 6.829557 1.806110 1.791788 0.000000 4.795846 9.733689 8.361867 2.126065 4.255722 3.143072 6.382844 6.664022 5.397195 7.855058 5.681857 8.002059 7.041796 7.123932 2.859294 1.105461 8.781087 7.473620 2.549466 3.678613 3.547858 0.000000 3.965180 8.573133 7.636462 2.087123 3.712429 2.395035 5.988120 5.818098 4.560334 6.871077 4.707486 6.917432 5.965409 6.455341 3.450981 1.099768 7.810705 6.372537 3.666615 4.028768 4.139462 1.799091 0.000000 5.475470 9.723364 7.784138 2.131572 4.193637 3.106876 5.868397 6.414537 5.361167 7.648729 5.910498 7.986144 7.234828 6.646495 2.879252 1.106182 8.460574 7.810482 2.808093 3.166552 3.891860 1.797873 1.798796 0.000000 5.002604 6.687880 3.229297 3.286522 1.830669 2.906617 1.035190 2.586529 2.564600 3.971601 3.964644 4.964132 4.985803 2.071778 2.967074 4.690281 4.445881 6.008360 4.029594 2.589613 2.697485 5.383587 5.090032 4.996643 0.000000 6.701095 7.290842 2.546325 4.927838 3.604553 4.646794 1.019188 3.402321 4.013696 4.512920 5.427373 5.786152 6.190033 2.059241 4.376195 6.252972 4.553211 7.270686 5.315525 3.658141 4.153464 6.979583 6.703534 6.348972 1.814948 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5825061 0.2697863 0.1899316</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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 38590 LenC2= 6766 LenP2D= 21728.</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= 196 RedAO= T EigKep= 4.50D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26.</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">-1561.94439199707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.39110577297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553286224103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.89312932133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.502023548363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.20252247127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309393149937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.17569456298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026827908291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.23161012195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055915558972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24719299416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015582872209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24770247104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000509476884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784735808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144887040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24785366873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006310644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784907550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004593232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784856040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000515093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784935440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000794003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784960226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784969576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784970268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784970349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784970354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.24784970360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1562.24784970</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">1.557546342111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.273841678254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.859616704934e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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">2.32681877e+00 -4.05189190e-01 -1.00031419e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023436727 -0.044226577 -0.005262684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047258741 -0.003910477 0.003441491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011772490 0.039356358 0.055980963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032218339 0.010596279 0.004929869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013227580 0.020574395 -0.029824959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011158653 -0.023792174 0.031868338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456515 -0.008316656 0.001881831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345991 0.001027265 -0.003144637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014377569 0.002796461 0.001541876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031789 0.007376037 0.002527615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013214584 0.027138677 0.005063276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026047873 0.002763099 -0.001811207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002745139 -0.003892544 -0.000413264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014664920 -0.022706188 -0.053937934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166272 -0.003120157 -0.010539237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738560 -0.011251523 -0.002493094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667829 -0.000588723 0.000194647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137309 -0.000389451 -0.000039376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670973 -0.002265034 0.003409900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730284 0.002725745 0.002953681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696144 -0.000033844 0.003462258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719838 0.001470602 -0.000001584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002814554 0.003719460 -0.006411948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393451 0.003785281 -0.000874896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159220 -0.010247322 -0.005838991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489702 0.011411010 0.003338068</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055980963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016158118</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">-1562.27789943717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792954816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030110985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792881454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000733617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792978757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000973024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792995050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792997764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792997866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792997877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792997877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27792997874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1562.27792998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.556752158718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.242204995869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.844220819780e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.711219 -100.706738 -18.726892 -14.099464 -14.093580 -14.044805 -14.006976 -10.003825 -9.983350 -9.976098 -9.972818 -9.959612 -9.957225 -9.940400 -9.936759 -9.922691 -9.190183 -9.185712 -7.016253 -7.011588 -7.002291 -7.001509 -6.997737 -6.997285 -1.010715 -0.939261 -0.881144 -0.826866 -0.818951 -0.792819 -0.763483 -0.724813 -0.700704 -0.694411 -0.657277 -0.598108 -0.578235 -0.535209 -0.526763 -0.507525 -0.485048 -0.468808 -0.465137 -0.456701 -0.433735 -0.419462 -0.401458 -0.398647 -0.394458 -0.390591 -0.377858 -0.369748 -0.362012 -0.358847 -0.352329 -0.342688 -0.327697 -0.313820 -0.285297 -0.279844 -0.270982 -0.252719 -0.236345 -0.225798 -0.219620 -0.203714 -0.201600 -0.102573 -0.075610 -0.043590 -0.036386 -0.002806 0.009994 0.048429 0.062088 0.075358 0.089107 0.095940 0.100755 0.115492 0.121615 0.128949 0.136573 0.145780 0.148780 0.164160 0.164988 0.186171 0.187454 0.195362 0.212174 0.221619 0.227048 0.234607 0.249176 0.257145 0.266851 0.269597 0.280116 0.292523 0.296416 0.311465 0.317950 0.324978 0.336803 0.341706 0.352457 0.360353 0.370613 0.375782 0.389295 0.396058 0.405898 0.412873 0.424198 0.435439 0.443565 0.456402 0.486172 0.488036 0.498041 0.511763 0.526928 0.536208 0.543813 0.554320 0.561126 0.586358 0.600640 0.620074 0.637965 0.641377 0.647364 0.663536 0.687744 0.693592 0.712298 0.729831 0.749542 0.773384 0.781783 0.789388 0.816499 0.832933 0.852582 0.862221 0.892994 0.909358 0.922879 0.960449 0.970341 0.994006 0.999595 1.015825 1.020601 1.045672 1.060070 1.079451 1.082319 1.111253 1.130253 1.140639 1.154803 1.175836 1.242248 1.275684 1.309269 1.365562 1.386589 1.428009 1.458368 1.702490 5.869515 5.880633 5.899155 5.907041 5.908303 5.938652 8.773539 8.849530 22.235386 22.474715 22.493037 22.528546 22.539445 22.584711 22.664722 22.673652 22.766434 31.322371 31.458628 31.489504 31.531014 41.565869 217.669165 217.758838</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">137.016874 137.016882 29.117799 22.047609 22.047068 22.045607 22.044651 15.957878 15.956030 15.955936 15.954795 15.957341 15.957420 15.954055 15.953773 15.952990 21.398159 21.398152 20.478815 20.478974 20.497370 20.498052 20.497609 20.497785 2.079861 2.466256 1.977351 1.899995 2.126143 2.583552 2.312365 2.026282 1.579731 1.933333 2.033094 1.612982 1.894087 1.663655 1.744251 1.523708 1.373206 1.499737 1.294769 1.326231 1.697956 1.608455 1.426469 1.561551 1.091730 1.357854 1.185216 1.642953 1.566151 1.898934 1.533752 1.776844 2.014072 1.854078 1.900218 2.343101 2.407697 1.908755 1.605097 2.038241 2.038325 2.015564 2.270855 2.068340 1.673731 2.433039 2.198944 2.683382 2.099941 1.573392 1.379544 1.566883 1.380981 1.779411 1.722567 1.287623 1.155150 1.578514 1.216039 1.555473 1.523341 1.178642 1.121589 1.642563 1.412366 1.822934 2.380085 1.867702 1.401116 1.884714 1.608986 1.336264 1.269949 1.303588 1.648821 1.436183 1.565628 2.128534 2.136084 1.903607 1.799938 1.531382 2.327767 1.793682 2.526188 2.028054 2.385567 1.882846 2.300706 2.016158 2.323909 1.924281 1.884639 2.524468 2.396094 2.001128 2.186285 2.659147 2.435212 1.915574 2.624792 2.730880 2.603627 2.148600 2.071995 2.849130 2.859759 2.540712 2.759015 2.577693 2.806148 2.721903 2.726386 2.744308 2.546693 2.736660 2.646411 2.654364 2.752901 2.623443 2.971215 3.087358 2.896939 2.896730 2.830471 2.757146 2.877528 2.866384 2.827678 2.711872 2.599483 2.920103 2.827599 2.909595 2.685144 2.881777 3.215054 2.956196 2.841467 3.552496 3.383796 2.858372 3.244606 3.545506 3.291275 3.708538 4.092727 5.121273 16.518935 16.517752 16.550708 16.575788 16.544964 16.512106 34.839205 34.889381 57.412330 57.393473 57.405829 57.395135 57.402895 57.404740 57.396042 57.397996 57.384406 80.105479 80.062104 80.072684 80.047763 105.844635 561.882713 561.981134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.556752158718D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2435.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T21:45:39.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N N N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.021438 0.001116 -0.212953 -0.055826 -0.187108 0.038788 -0.597731 0.249905 0.209536 -0.372910 -0.262598 -0.141662 -0.230783 0.090439 -0.636893 -0.591172 0.282025 0.276169 0.230868 0.245026 0.261179 0.230731 0.268611 0.234385 0.330005 0.319417</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.04481 -14.00698 -10.00382 -9.98335 -9.97610 -9.97282 -9.95961 -9.95723 -9.94040 -9.93676 -9.92269 -9.19018 -9.18571 -7.01625 -7.01159 -7.00229 -7.00151 -6.99774 -6.99729 -1.01072 -0.93926 -0.88114 -0.82687 -0.81895 -0.79282 -0.76348 -0.72481 -0.70070 -0.69441 -0.65728 -0.59811 -0.57823 -0.53521 -0.52676 -0.50752 -0.48505 -0.46881 -0.46514 -0.45670 -0.43373 -0.41946 -0.40146 -0.39865 -0.39446 -0.39059 -0.37786 -0.36975 -0.36201 -0.35885 -0.35233 -0.34269 -0.32770 -0.31382 -0.28530 -0.27984 -0.27098 -0.25272 -0.23635 -0.22580 -0.21962 -0.20371 -0.20160</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74384 1.22401 0.97473 1.01012 1.09103 0.92685 1.79834 1.78660 1.80240 0.22753 0.22867 0.22779 0.86820 0.71685 0.91402 0.86201 0.65903 0.97370 0.74384 1.22401 0.97468 1.01022 1.08996 0.92702 1.78212 1.80319 1.80213 0.22888 0.22716 0.22785 0.66119 0.93021 0.91002 0.56769 0.96080 0.97028 1.13252 0.85921 0.97149 0.86043 1.17111 1.14877 1.05747 0.36498 0.32388 0.39549 1.15927 0.83109 0.84029 0.65043 0.90654 1.08065 1.05237 0.04142 0.25872 0.22278 1.15973 0.83030 0.87365 0.84727 0.91044 1.00804 0.99122 0.08015 0.28827 0.27844 1.16016 0.82987 0.92513 0.84186 0.85113 0.95867 0.97543 -0.01971 0.21469 0.23480 1.15916 0.83118 0.82725 0.75204 0.98523 1.01554 1.13556 0.20517 0.23308 0.50612 1.17438 0.81387 0.75392 0.50125 0.91465 0.88576 0.79257 -0.11804 -0.08005 0.23917 1.17435 0.81389 0.75862 0.35937 0.84884 0.91174 0.82012 0.01327 -0.18360 0.19059 1.17436 0.81397 0.75278 0.56465 0.92530 0.94532 0.75313 0.12677 0.05952 0.19815 1.17448 0.81390 0.74456 0.67695 0.88511 0.80344 0.84618 0.07203 -0.07018 0.25410 1.17447 0.81397 0.74658 0.66934 0.75943 0.95430 0.83063 -0.04651 -0.04074 0.24698 1.17436 0.81404 0.75367 0.51694 0.89337 0.94788 0.78282 -0.00667 0.14456 0.21364 1.17455 0.81403 0.79083 0.23245 0.84514 0.89014 0.74599 0.06536 0.12161 0.16537 1.17424 0.81443 0.73694 0.69270 0.93900 0.88804 0.86864 0.19521 0.15494 0.15704 1.17425 0.81444 0.73949 0.68659 0.90169 0.89938 0.89167 0.15532 0.16421 0.16451 0.50101 0.18719 0.50685 0.21046 0.51004 0.25748 0.50715 0.24469 0.50431 0.22582 0.50981 0.25465 0.50621 0.22053 0.50974 0.25361 0.46675 0.14512 0.49013 0.19230</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N N N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.035713 -0.041265 -0.285340 -0.043561 -0.267525 0.027975 -0.650328 0.122534 0.292823 -0.313934 -0.200562 -0.108438 -0.234609 0.154526 -0.621180 -0.591550 0.311796 0.282689 0.232472 0.248162 0.269872 0.235542 0.273261 0.236653 0.388129 0.317570</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.32142556e+00 -8.16651557e-01 -1.80870513e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.4422 -2.0757 -0.4597</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7058</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.9301 -116.2042 -107.4068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6748 -0.5926 -2.7017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2502 -12.0239 -3.2264 8.6748 -0.5926 -2.7017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">256.1363 5.3183 -3.6302 79.6077 -8.1394 -1.0814 47.4247 15.2496 -3.8016 -9.3965</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4334.6728 -2154.9392 -265.3105 -5.1312 96.3482 245.5720 101.0863 79.8991 131.9058 -1092.7502 -804.9172 -381.5042 21.0892 6.9318 17.7402</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1562.27793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.199E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.894E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3381778,-8.9394434,-2.3987344,6.4494645,-0.4405904,-2.0086264</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10Cl2N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.3214256 -0.8166516 -0.1808705</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="0.10199195"
                        y3="-2.93294367"
                        z3="-0.03997784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019649 -0.000017148 0.000005566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005045 0.000008914 0.000014756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042045 -0.000111188 0.000002675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000184597 -0.000044836 0.000020613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000213598 -0.000058484 0.000077759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044162 0.000156170 -0.000003908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000148833 -0.000148376 0.000047759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000087121 0.000029733 -0.000031333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000062186 -0.000025842 -0.000018963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000042682 -0.000035247 0.000040616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034446 0.000039231 -0.000025246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000082342 -0.000007506 -0.000012124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018553 0.000057079 0.000012226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000147789 0.000080630 0.000004783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027293 -0.000043614 -0.000004562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000036509 -0.000061449 -0.000017280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024037 0.000027806 -0.000018909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011080 -0.000022920 0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001200 0.000012604 0.000013285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030137 0.000004872 -0.000025233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004118 0.000020173 -0.000017453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019731 0.000017879 0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013024 0.000010960 -0.000007729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007296 0.000005735 -0.000001330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000087946 0.000064165 -0.000034713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011986 0.000040659 -0.000028109</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.8547005"
                        y3="-0.61287177"
                        z3="0.46403453"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.55898574"
                        y3="3.43475932"
                        z3="-0.24102256"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.24513369"
                        y3="-0.52934993"
                        z3="0.15485229"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1458488"
                        y3="0.12228001"
                        z3="-0.29649892"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9282163"
                        y3="-0.66318638"
                        z3="0.42367043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.59393508"
                        y3="2.70637285"
                        z3="-0.72540207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13495252"
                        y3="1.04068338"
                        z3="-0.13498286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25253887"
                        y3="-0.0960246"
                        z3="-0.09342086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.52830484"
                        y3="0.87320217"
                        z3="0.04268661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85858791"
                        y3="-1.38066454"
                        z3="0.06540938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06208836"
                        y3="-0.40642086"
                        z3="0.23343704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.2446285"
                        y3="-1.55142641"
                        z3="0.22954144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.71320273"
                        y3="2.49162712"
                        z3="-0.35952727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.77589483"
                        y3="0.37768115"
                        z3="-0.8781767"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14782983"
                        y3="-1.31534927"
                        z3="1.00536954"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1476504"
                        y3="1.77473603"
                        z3="0.02774037"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.66914368"
                        y3="-2.55195316"
                        z3="0.34156521"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81468145"
                        y3="0.08816329"
                        z3="-1.10173784"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.76002918"
                        y3="1.43098678"
                        z3="-0.53642596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.15844747"
                        y3="0.30085751"
                        z3="-1.78998522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.78233654"
                        y3="-1.97914852"
                        z3="0.38988951"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.52964423"
                        y3="-1.92534827"
                        z3="1.68008159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.80126276"
                        y3="-0.65523662"
                        z3="1.60613263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.22250087"
                        y3="1.88579627"
                        z3="-0.78176625"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8873301"
                        y3="3.66497814"
                        z3="-0.90908621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0284999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10Cl2N4O)]</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="0.10199"
                        y3="-2.93294"
                        z3="-0.03998"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.8547"
                        y3="-0.61287"
                        z3="0.46404"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.55899"
                        y3="3.43476"
                        z3="-0.24102"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.24513"
                        y3="-0.52935"
                        z3="0.15485"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.14585"
                        y3="0.12228"
                        z3="-0.2965"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.92822"
                        y3="-0.66319"
                        z3="0.42367"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.59394"
                        y3="2.70637"
                        z3="-0.7254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13495"
                        y3="1.04068"
                        z3="-0.13498"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25254"
                        y3="-0.09603"
                        z3="-0.09342"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.52831"
                        y3="0.8732"
                        z3="0.04269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85859"
                        y3="-1.38067"
                        z3="0.06541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06209"
                        y3="-0.40642"
                        z3="0.23344"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.24463"
                        y3="-1.55143"
                        z3="0.22954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7132"
                        y3="2.49163"
                        z3="-0.35953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7759"
                        y3="0.37768"
                        z3="-0.87818"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14783"
                        y3="-1.31535"
                        z3="1.00537"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.14765"
                        y3="1.77474"
                        z3="0.02774"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.66914"
                        y3="-2.55195"
                        z3="0.34157"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81468"
                        y3="0.08816"
                        z3="-1.10174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.76003"
                        y3="1.43099"
                        z3="-0.53643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.15845"
                        y3="0.30086"
                        z3="-1.78999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.78234"
                        y3="-1.97915"
                        z3="0.38989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.52964"
                        y3="-1.92535"
                        z3="1.68008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.80126"
                        y3="-0.65524"
                        z3="1.60613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2225"
                        y3="1.8858"
                        z3="-0.78177"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.88733"
                        y3="3.66498"
                        z3="-0.90909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10Cl2N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0284999999999</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/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/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-26484.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=000287003-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287003</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000282 0.000073 0.042669 0.014071</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">-6.276946e-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">1278.9540427266</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="0.101992"
                                 y3="-2.932944"
                                 z3="-0.039978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.854701"
                                 y3="-0.612872"
                                 z3="0.464035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.558986"
                                 y3="3.434759"
                                 z3="-0.241023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.245134"
                                 y3="-0.52935"
                                 z3="0.154852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.145849"
                                 y3="0.12228"
                                 z3="-0.296499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.928216"
                                 y3="-0.663186"
                                 z3="0.42367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.593935"
                                 y3="2.706373"
                                 z3="-0.725402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.134953"
                                 y3="1.040683"
                                 z3="-0.134983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.252539"
                                 y3="-0.096025"
                                 z3="-0.093421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.528305"
                                 y3="0.873202"
                                 z3="0.042687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.858588"
                                 y3="-1.380665"
                                 z3="0.065409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.062088"
                                 y3="-0.406421"
                                 z3="0.233437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.244629"
                                 y3="-1.551426"
                                 z3="0.229541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.713203"
                                 y3="2.491627"
                                 z3="-0.359527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.775895"
                                 y3="0.377681"
                                 z3="-0.878177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.14783"
                                 y3="-1.315349"
                                 z3="1.00537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.14765"
                                 y3="1.774736"
                                 z3="0.02774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.669144"
                                 y3="-2.551953"
                                 z3="0.341565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.814681"
                                 y3="0.088163"
                                 z3="-1.101738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.760029"
                                 y3="1.430987"
                                 z3="-0.536426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.158447"
                                 y3="0.300858"
                                 z3="-1.789985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.782337"
                                 y3="-1.979149"
                                 z3="0.38989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.529644"
                                 y3="-1.925348"
                                 z3="1.680082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.801263"
                                 y3="-0.655237"
                                 z3="1.606133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.222501"
                                 y3="1.885796"
                                 z3="-0.781766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.88733"
                                 y3="3.664978"
                                 z3="-0.909086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0284999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.495959 0.000000 6.583837 5.267083 0.000000 3.961637 8.106164 6.241029 0.000000 3.238801 6.093067 4.276883 2.243956 0.000000 2.949892 6.783224 5.421766 1.350721 1.322005 0.000000 5.702079 6.489976 2.323841 4.274764 2.676958 3.801921 0.000000 4.162784 4.114559 2.433649 4.661992 2.464064 3.549404 2.472281 0.000000 2.859486 4.664524 3.767629 3.533147 1.429821 2.311871 2.994888 1.439613 0.000000 4.627315 2.792502 2.753479 5.942418 3.765413 4.729293 3.701197 1.414583 2.477304 0.000000 1.828494 4.088683 4.875732 4.192049 2.531322 2.899897 4.408978 2.445294 1.429273 2.805065 0.000000 4.058260 1.819137 4.151999 6.308909 4.274002 5.000525 4.896464 2.437969 2.845478 1.399552 2.415118 0.000000 2.736396 2.783585 5.055055 5.584596 3.817506 4.270748 5.205594 2.843112 2.488156 2.448307 1.406132 1.406873 0.000000 5.494782 5.241009 1.272356 5.005928 3.012284 4.188477 1.374260 1.527590 2.641773 2.464888 3.898250 3.777241 4.363318 0.000000 5.016012 8.790331 6.181638 1.473622 2.705683 2.488399 3.946013 5.010822 4.131407 6.390342 5.045847 6.971981 6.418349 4.988964 0.000000 4.480867 9.046109 7.528929 1.468344 3.574008 2.385451 5.639148 5.895684 4.696524 7.091353 5.094312 7.307869 6.443693 6.323421 2.559773 0.000000 5.720753 2.967330 2.313388 6.796518 4.611928 5.644877 3.928693 2.148549 3.449072 1.093881 3.898433 2.192505 3.452466 2.567185 7.120950 7.983008 0.000000 2.823105 2.924328 6.116582 6.253357 4.702427 4.970905 6.279817 3.935464 3.472863 3.441054 2.174003 2.183897 1.092619 5.454808 7.183944 6.959954 4.364366 0.000000 5.697707 9.820389 7.250115 2.103288 3.756315 3.350086 4.981099 6.102463 5.169850 7.472981 5.975422 8.004423 7.368474 6.073304 1.101307 2.618099 8.216992 8.066038 0.000000 5.715907 8.910211 5.691598 2.141472 2.933294 2.943278 3.418548 4.926900 4.316100 6.339530 5.440516 7.107041 6.748141 4.600658 1.107474 3.173308 6.939198 7.613734 1.798623 0.000000 4.781414 8.374130 5.871524 2.116400 2.512557 2.709819 3.673767 4.660435 3.830231 6.002117 4.733559 6.579478 6.058273 4.672831 1.103874 3.377131 6.726314 6.829557 1.806110 1.791788 0.000000 4.795846 9.733690 8.361868 2.126065 4.255723 3.143073 6.382845 6.664023 5.397196 7.855058 5.681858 8.002059 7.041797 7.123933 2.859295 1.105462 8.781088 7.473621 2.549466 3.678614 3.547859 0.000000 3.965180 8.573133 7.636462 2.087123 3.712429 2.395036 5.988120 5.818098 4.560334 6.871076 4.707486 6.917431 5.965410 6.455341 3.450981 1.099768 7.810705 6.372538 3.666615 4.028768 4.139462 1.799091 0.000000 5.475471 9.723365 7.784139 2.131573 4.193637 3.106876 5.868397 6.414537 5.361167 7.648729 5.910498 7.986144 7.234829 6.646496 2.879253 1.106182 8.460574 7.810483 2.808093 3.166553 3.891861 1.797873 1.798796 0.000000 5.002604 6.687881 3.229297 3.286522 1.830669 2.906616 1.035190 2.586529 2.564601 3.971601 3.964644 4.964131 4.985803 2.071779 2.967074 4.690281 4.445881 6.008360 4.029593 2.589612 2.697484 5.383587 5.090032 4.996644 0.000000 6.701095 7.290842 2.546325 4.927838 3.604553 4.646793 1.019188 3.402321 4.013696 4.512920 5.427374 5.786152 6.190033 2.059241 4.376195 6.252972 4.553210 7.270685 5.315525 3.658140 4.153463 6.979584 6.703533 6.348973 1.814949 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10Cl2N4O</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="0.587754"
                                 y3="-2.723181"
                                 z3="-0.440021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.520763"
                                 y3="-0.800228"
                                 z3="0.200976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.472756"
                                 y3="3.495299"
                                 z3="0.217026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.562525"
                                 y3="-0.192027"
                                 z3="0.222218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.440053"
                                 y3="0.393096"
                                 z3="-0.211468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.249519"
                                 y3="-0.44171"
                                 z3="0.417469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.736051"
                                 y3="2.97482"
                                 z3="-0.283486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.898913"
                                 y3="1.140972"
                                 z3="-0.007687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.053178"
                                 y3="0.064819"
                                 z3="-0.096592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.283278"
                                 y3="0.866904"
                                 z3="0.089609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.473425"
                                 y3="-1.262881"
                                 z3="-0.148794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.739071"
                                 y3="-0.456238"
                                 z3="0.072502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.849883"
                                 y3="-1.537769"
                                 z3="-0.065073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.564887"
                                 y3="2.631589"
                                 z3="-0.003586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.064386"
                                 y3="0.886581"
                                 z3="-0.647438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.488165"
                                 y3="-1.039342"
                                 z3="0.984636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.958624"
                                 y3="1.722543"
                                 z3="0.181063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.212294"
                                 y3="-2.567302"
                                 z3="-0.115431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.12585"
                                 y3="0.695109"
                                 z3="-0.869947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.970601"
                                 y3="1.875552"
                                 z3="-0.157908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.480618"
                                 y3="0.907849"
                                 z3="-1.584081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.182133"
                                 y3="-1.566872"
                                 z3="0.304809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.890669"
                                 y3="-1.777286"
                                 z3="1.539547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.079571"
                                 y3="-0.43691"
                                 z3="1.699446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.417512"
                                 y3="2.210124"
                                 z3="-0.433388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.972505"
                                 y3="3.965694"
                                 z3="-0.315138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0284999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N4O/c1-15(2)14-13-8-6(9(12)16)3-5(10)4-7(8)11/h3-4H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,12,8,11,9,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s9;s2s10;s11s12;s3s7s8;s4;s4;s10;s13;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5825061 0.2697862 0.1899316</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= 7750 NPrTT= 38590 LenC2= 6766 LenP2D= 21728.</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= 196 RedAO= T EigKep= 4.50D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26.</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">-1561.97587446974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.26193074213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.713943727609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.92751826671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.665587524576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.18885459728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261336330570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.17676746114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012087136138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.25303884719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076271386047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27675726400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023718416815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27734964691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592382906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27769640423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346757328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27775742964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061025406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27777009828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012668641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27777198601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001887726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789124307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119257062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789129304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789122029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789147873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789152465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789152620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789152641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789152641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.27789152640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1562.27789153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.556752224464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.242204834953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.844220676236e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   939524096 MDV=   753017104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017104 LenY=   752978247</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523636 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=190200977.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 8.40D+02 1.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 2.75D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.12D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.77D-03 5.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 3.97D-07 4.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 5.50D-11 6.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 9.30D-15 8.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 81 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 170.59 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">271.310 -3.518 168.541 -3.358 0.048 71.923</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.186 -38.788 327.959 -8.348 2.809 113.266</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">PT1402.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T21:51:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.71122 -100.70674 -18.72689 -14.09947 -14.09359 -14.04480 -14.00697 -10.00382 -9.98335 -9.97610 -9.97282 -9.95962 -9.95722 -9.94040 -9.93676 -9.92269 -9.19019 -9.18571 -7.01625 -7.01159 -7.00230 -7.00151 -6.99774 -6.99728 -1.01072 -0.93926 -0.88115 -0.82686 -0.81895 -0.79282 -0.76348 -0.72481 -0.70071 -0.69441 -0.65728 -0.59811 -0.57824 -0.53521 -0.52676 -0.50752 -0.48505 -0.46881 -0.46514 -0.45670 -0.43373 -0.41946 -0.40146 -0.39865 -0.39446 -0.39059 -0.37786 -0.36975 -0.36201 -0.35885 -0.35233 -0.34269 -0.32770 -0.31382 -0.28530 -0.27984 -0.27098 -0.25272 -0.23635 -0.22580 -0.21962 -0.20372 -0.20160</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.10257 -0.07561 -0.04359 -0.03639 -0.00281 0.00999 0.04841 0.06209 0.07536 0.08911 0.09594 0.10075 0.11549 0.12159 0.12895 0.13658 0.14578 0.14878 0.16413 0.16499 0.18617 0.18745 0.19536 0.21217 0.22163 0.22703 0.23461 0.24918 0.25712 0.26683 0.26956 0.28014 0.29250 0.29644 0.31146 0.31795 0.32498 0.33680 0.34175 0.35247 0.36033 0.37062 0.37581 0.38929 0.39609 0.40592 0.41289 0.42421 0.43544 0.44356 0.45642 0.48616 0.48807 0.49804 0.51178 0.52693 0.53620 0.54383 0.55433 0.56117 0.58637 0.60065 0.62010 0.63795 0.64137 0.64738 0.66353 0.68773 0.69358 0.71232 0.72984 0.74956 0.77340 0.78179 0.78937 0.81649 0.83296 0.85258 0.86224 0.89301 0.90936 0.92289 0.96047 0.97036 0.99401 0.99959 1.01580 1.02060 1.04567 1.06008 1.07942 1.08231 1.11126 1.13026 1.14062 1.15479 1.17583 1.24225 1.27567 1.30925 1.36559 1.38659 1.42801 1.45838 1.70251 5.86952 5.88065 5.89915 5.90706 5.90831 5.93871 8.77354 8.84953 22.23539 22.47472 22.49304 22.52855 22.53944 22.58471 22.66472 22.67365 22.76643 31.32236 31.45862 31.48951 31.53101 41.56587 217.66917 217.75884</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N N N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.035686 -0.041359 -0.285367 -0.043559 -0.267478 0.027967 -0.650317 0.122700 0.292700 -0.314075 -0.200491 -0.108234 -0.234752 0.154570 -0.621371 -0.591441 0.311809 0.282712 0.232510 0.248210 0.269910 0.235518 0.273226 0.236635 0.388091 0.317574</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.035686 -0.041359 -0.285367 -0.043559 -0.267478 0.027967 0.055348 0.122700 0.292700 -0.002266 -0.200491 -0.108234 0.047960 0.154570 0.129259 0.153939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.37097530e+00 -5.82878340e-01 -1.67797391e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71310189e+02 -3.51789964e+00 1.68540943e+02 -3.35798382e+00 4.82055421e-02 7.19230823e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.8739 -4.8581 -0.0010 0.0021 0.0030 4.0370 34.2783 40.9246 62.6235</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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