<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.49851"
                        y3="-1.27089"
                        z3="-0.47698"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.0372"
                        y3="-0.18026"
                        z3="1.43041"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.5176"
                        y3="1.98992"
                        z3="0.18813"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.62089"
                        y3="1.48317"
                        z3="0.79933"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0271"
                        y3="1.03033"
                        z3="-0.86035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09189"
                        y3="-0.04661"
                        z3="-0.93595"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3769"
                        y3="0.48198"
                        z3="-0.47631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03159"
                        y3="0.39449"
                        z3="0.17578"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.48241"
                        y3="0.70736"
                        z3="-1.30747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.54506"
                        y3="-0.25172"
                        z3="0.70898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.90877"
                        y3="-0.52539"
                        z3="0.2231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73962"
                        y3="0.20648"
                        z3="-0.96198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.79923"
                        y3="-0.75006"
                        z3="1.05711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.27762"
                        y3="-0.31296"
                        z3="0.50307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.24733"
                        y3="-1.06576"
                        z3="0.60457"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.69371"
                        y3="-2.07976"
                        z3="-0.31795"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08523"
                        y3="1.60735"
                        z3="-1.81714"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.60569"
                        y3="-0.0457"
                        z3="-1.9141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.72457"
                        y3="-1.07563"
                        z3="-0.77698"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15183"
                        y3="2.45273"
                        z3="0.80864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.36766"
                        y3="1.2747"
                        z3="-2.23091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68983"
                        y3="-0.43579"
                        z3="1.36101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.58967"
                        y3="0.38692"
                        z3="-1.6175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91963"
                        y3="-1.31737"
                        z3="1.97864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.03454"
                        y3="-0.80548"
                        z3="-0.11503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.22832"
                        y3="-2.16336"
                        z3="0.67635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.56917"
                        y3="-0.68331"
                        z3="1.58438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6501"
                        y3="-2.62047"
                        z3="0.63287"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5789"
                        y3="-1.4366"
                        z3="-0.35545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.64013"
                        y3="-2.75484"
                        z3="-1.17804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C12H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/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-9640.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=000272634.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">000272634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 16 14 4 5 20 8 6 7 17 8 18 19 9 10 14 12 21 13 22 12 13 15 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3881 1.4519 1.206 1.3593 1.5221 1.0234 1.3201 1.5549 1.5067 1.1188 1.521 1.1049 1.1041 1.4013 1.4041 1.4698 1.3967 1.0899 1.3937 1.0911 1.4031 1.4061 1.4931 1.0885 1.0888 1.0978 1.1001 1.0999 1.0947 1.0948 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 4 4 5 3 3 3 3 6 6 7 5 5 5 8 8 18 5 5 9 4 4 6 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 1 1 2 11 11 11 25 25 26 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 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="53">16 5 20 20 8 6 7 17 7 17 17 8 18 19 18 19 19 9 10 10 6 14 14 12 21 21 13 22 22 13 15 15 11 23 23 11 24 24 2 8 8 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">115.9833 111.4177 115.2703 117.9481 110.3392 102.2753 111.9908 106.4107 113.8938 110.6723 111.0464 102.0176 112.1558 113.5211 111.0718 111.7512 106.4359 119.8037 120.8392 119.3569 113.0913 123.7466 123.1563 120.3778 120.2128 119.4093 120.3625 119.9175 119.7199 119.2875 120.8412 119.8712 120.2982 119.6378 120.064 120.3168 119.8157 119.8674 121.2371 108.0503 130.7076 112.9274 111.2399 111.35 106.9601 106.956 107.0882 109.7257 109.5447 102.545 110.6178 112.0787 112.0206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 16 14 14 14 5 20 4 4 4 20 20 20 3 3 3 3 3 7 7 7 17 17 17 3 3 6 6 17 17 5 5 18 18 19 19 5 5 10 10 5 5 9 9 4 4 6 6 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">14 14 16 16 16 4 4 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 8 28 29 30 8 8 6 7 17 6 7 17 6 14 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 4 14 4 14 4 14 12 21 12 21 13 22 13 22 1 2 1 2 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-0.5542 -179.8232 59.7262 -61.8912 178.9921 9.5232 147.4152 -9.133 113.2051 -125.2821 -145.7857 -23.4476 98.0652 -5.6664 173.478 5.2921 -113.6275 125.6811 -115.741 125.3394 4.648 118.3167 -0.6029 -121.2944 120.0863 -59.743 -124.4658 55.7049 1.2792 -178.55 -0.3027 -179.4529 119.3822 -59.768 -121.9199 58.9299 -179.8929 0.1905 -0.0611 -179.9777 179.7554 -0.3959 -0.0746 179.774 -170.5986 10.2259 8.4612 -170.7142 0.1392 -179.8721 -179.9435 0.0452 0.1326 -179.9648 -179.7164 0.1862 -0.0811 179.9302 179.967 -0.0216 -0.0544 -179.9569 179.898 -0.0046 -1.2996 118.9795 -121.6525 178.7489 -60.9721 58.3959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 39718 LenC2= 6884 LenP2D= 22788.</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= 188 RedAO= T EigKep= 6.65D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 164</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="84">0.00076 0.00112 0.00460 0.00844 0.00999 0.01029 0.01080 0.01459 0.01568 0.01848 0.02027 0.02059 0.02079 0.02095 0.02099 0.02108 0.02122 0.02275 0.04061 0.04793 0.05390 0.05797 0.06101 0.06580 0.07178 0.07253 0.08107 0.09040 0.10142 0.10615 0.13084 0.15012 0.15954 0.15986 0.15999 0.16001 0.16002 0.16003 0.16006 0.16024 0.16045 0.16562 0.20915 0.21989 0.22954 0.23739 0.24318 0.24896 0.24986 0.25036 0.25254 0.26024 0.26197 0.27962 0.29585 0.31507 0.31895 0.32515 0.33165 0.33250 0.33585 0.33680 0.33841 0.33981 0.34270 0.34296 0.34450 0.34733 0.34863 0.34970 0.35049 0.36191 0.39447 0.41481 0.41606 0.44062 0.45018 0.45395 0.45675 0.47596 0.49158 0.54007 0.60236 0.92910</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.04646492D-08.</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">0.00195653 0.00000176 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000134 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.68274 2.79369 2.37212 2.58271 2.84250 1.92489 2.52486 2.97443 2.88326 2.08890 2.89043 2.08579 2.08297 2.67253 2.68389 2.76690 2.67206 2.07424 2.66201 2.07323 2.67709 2.68670 2.87023 2.07225 2.07325 2.08509 2.09072 2.09033 2.08545 2.08534 2.07777 2.00189 2.00412 2.05531 2.16808 1.89057 1.75167 1.95917 1.90422 2.01194 1.93159 1.89998 1.79372 1.94961 1.95967 1.93713 1.95501 1.87017 2.10606 2.10844 2.06867 1.97125 2.11523 2.19667 2.10750 2.08727 2.08842 2.10424 2.08908 2.08986 2.05874 2.11794 2.10651 2.11212 2.08805 2.08301 2.11508 2.08707 2.08104 2.13710 1.89715 2.24893 1.94671 1.94151 1.94320 1.88003 1.88133 1.86757 1.92836 1.92829 1.83049 1.89856 1.93881 1.93909 0.00177 -3.13855 1.05485 -1.04698 -3.13780 0.11758 2.92232 -0.15814 1.98761 -2.18802 -2.93819 -0.79244 1.31511 -0.01665 3.11549 0.12889 -1.94889 2.23281 -1.97950 2.22592 0.12443 2.13821 0.06043 -2.04105 2.23952 -0.90874 -2.05246 1.08246 0.12953 -3.01874 -0.07919 3.07237 2.00728 -1.12434 -2.18632 0.96524 3.12697 -0.01327 -0.00810 3.13484 -3.12983 0.01577 0.00523 -3.13236 3.14154 0.00132 -0.01079 3.13218 0.00528 -3.13978 -3.13767 0.00045 0.00055 -3.14050 3.13813 -0.00291 0.00058 -3.13755 -3.14116 0.00389 -0.00347 3.13758 3.13828 -0.00386 -0.02634 2.07317 -2.12866 3.11510 -1.06858 1.01278</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00003 -0.00003 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">-0.00010 0.00000 -0.00010 -0.00004 -0.00011 0.00003 -0.00005 0.00002 0.00010 -0.00002 0.00005 0.00006 -0.00005 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00007 -0.00021 -0.00028 0.00003 -0.00003 0.00006 0.00015 -0.00015 -0.00001 0.00000 -0.00009 -0.00010 0.00008 -0.00018 0.00024 0.00005 -0.00004 0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00010 -0.00011 -0.00010 0.00070 -0.00098 -0.00122 -0.00138 -0.00124 0.00057 0.00040 0.00054 0.00021 -0.00011 0.00117 0.00148 0.00144 0.00119 0.00150 0.00146 0.00132 0.00163 0.00159 0.00174 0.00151 0.00165 0.00141 0.00152 0.00128 -0.00093 -0.00059 -0.00119 -0.00085 -0.00109 -0.00075 -0.00024 -0.00022 -0.00001 0.00001 0.00022 0.00012 -0.00001 -0.00012 0.00025 0.00034 -0.00011 -0.00003 0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00003 0.00012 0.00007 -0.00003 0.00003 -0.00009 -0.00003 0.00001 0.00006 0.00007 0.00012 0.00083 0.00085 0.00086 0.00077 0.00079 0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00008 -0.00006 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00008 0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00010 -0.00013 -0.00012 0.00008 -0.00012 -0.00016 -0.00018 -0.00019 0.00004 0.00001 0.00001 0.00005 -0.00003 0.00017 0.00028 0.00019 0.00018 0.00029 0.00021 0.00020 0.00032 0.00023 0.00028 0.00029 0.00027 0.00028 0.00026 0.00027 -0.00015 -0.00006 -0.00023 -0.00014 -0.00018 -0.00010 0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00002 0.00005 0.00003 0.00024 0.00024 0.00015 0.00014 -0.00006 0.00001 -0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00007 0.00002 -0.00003 0.00006 0.00001 0.00078 0.00081 0.00080 0.00073 0.00077 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">-0.00002 -0.00005 -0.00008 -0.00003 -0.00008 0.00003 -0.00003 0.00005 0.00011 -0.00004 0.00005 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00018 -0.00034 0.00005 -0.00003 0.00006 0.00017 -0.00017 0.00000 -0.00002 -0.00010 -0.00013 0.00011 -0.00026 0.00025 0.00012 -0.00005 0.00003 0.00002 -0.00007 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00006 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00003 -0.00020 -0.00024 -0.00021 0.00078 -0.00111 -0.00138 -0.00157 -0.00143 0.00060 0.00042 0.00055 0.00026 -0.00014 0.00134 0.00176 0.00163 0.00137 0.00180 0.00167 0.00152 0.00195 0.00182 0.00203 0.00180 0.00192 0.00169 0.00178 0.00156 -0.00108 -0.00066 -0.00141 -0.00099 -0.00128 -0.00085 -0.00022 -0.00024 0.00000 -0.00002 0.00026 0.00013 0.00004 -0.00009 0.00049 0.00058 0.00003 0.00012 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00005 0.00007 0.00008 0.00001 0.00001 -0.00009 -0.00010 0.00003 0.00002 0.00013 0.00013 0.00161 0.00166 0.00167 0.00150 0.00155 0.00156</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.68272 2.79363 2.37204 2.58268 2.84242 1.92492 2.52484 2.97449 2.88337 2.08887 2.89048 2.08585 2.08291 2.67253 2.68388 2.76690 2.67206 2.07424 2.66204 2.07323 2.67710 2.68669 2.87022 2.07225 2.07325 2.08510 2.09072 2.09034 2.08546 2.08535 2.07777 2.00189 2.00401 2.05513 2.16774 1.89062 1.75164 1.95922 1.90440 2.01177 1.93159 1.89996 1.79362 1.94948 1.95977 1.93687 1.95526 1.87028 2.10601 2.10847 2.06869 1.97118 2.11525 2.19671 2.10749 2.08727 2.08842 2.10422 2.08912 2.08984 2.05874 2.11794 2.10651 2.11212 2.08806 2.08300 2.11509 2.08707 2.08103 2.13717 1.89709 2.24893 1.94673 1.94155 1.94320 1.88003 1.88127 1.86755 1.92838 1.92831 1.83047 1.89857 1.93880 1.93907 0.00173 -3.13851 1.05465 -1.04722 -3.13801 0.11836 2.92121 -0.15952 1.98605 -2.18945 -2.93759 -0.79202 1.31566 -0.01639 3.11535 0.13023 -1.94713 2.23444 -1.97812 2.22771 0.12610 2.13973 0.06238 -2.03924 2.24155 -0.90694 -2.05054 1.08416 0.13131 -3.01718 -0.08027 3.07172 2.00586 -1.12533 -2.18760 0.96439 3.12675 -0.01351 -0.00810 3.13482 -3.12957 0.01590 0.00527 -3.13244 -3.14116 0.00190 -0.01076 3.13230 0.00525 -3.13980 -3.13768 0.00045 0.00049 -3.14054 3.13820 -0.00283 0.00060 -3.13755 -3.14125 0.00379 -0.00344 3.13760 3.13841 -0.00374 -0.02473 2.07483 -2.12699 3.11660 -1.06703 1.01433</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">0.000074 0.000009 0.007239 0.001957</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.694764e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 16 14 4 5 20 8 6 7 17 8 18 19 9 10 14 12 21 13 22 12 13 15 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4196 1.4784 1.2553 1.3667 1.5042 1.0186 1.3361 1.574 1.5258 1.1054 1.5296 1.1038 1.1023 1.4142 1.4203 1.4642 1.414 1.0976 1.4087 1.0971 1.4167 1.4217 1.5189 1.0966 1.0971 1.1034 1.1064 1.1062 1.1036 1.1035 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 4 4 5 3 3 3 3 6 6 7 5 5 5 8 8 18 5 5 9 4 4 6 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 1 1 2 11 11 11 25 25 26 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 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="53">16 5 20 20 8 6 7 17 7 17 17 8 18 19 18 19 19 9 10 10 6 14 14 12 21 21 13 22 22 13 15 15 11 23 23 11 24 24 2 8 8 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">114.7 114.8278 117.7606 124.2221 108.3215 100.3632 112.252 109.1038 115.2756 110.6721 108.8606 102.7724 111.7046 112.2807 110.9893 112.0137 107.1527 120.6684 120.8047 118.5258 112.9441 121.1936 125.8598 120.7508 119.5915 119.6577 120.5643 119.6952 119.7401 117.957 121.3491 120.6939 121.0156 119.6363 119.3477 121.185 119.5804 119.2346 122.447 108.6989 128.8541 111.5383 111.2401 111.3373 107.7177 107.792 107.0036 110.487 110.4831 104.8791 108.7793 111.0859 111.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">16 16 14 14 14 5 20 4 4 4 20 20 20 3 3 3 3 3 7 7 7 17 17 17 3 3 6 6 17 17 5 5 18 18 19 19 5 5 10 10 5 5 9 9 4 4 6 6 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">14 14 16 16 16 4 4 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 8 28 29 30 8 8 6 7 17 6 7 17 6 14 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 4 14 4 14 4 14 12 21 12 21 13 22 13 22 1 2 1 2 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.1016 -179.8256 60.4385 -59.9873 -179.7829 6.7369 167.4367 -9.0609 113.8819 -125.3645 -168.346 -45.4033 75.3503 -0.9541 178.5045 7.3847 -111.6631 127.9307 -113.4167 127.5355 7.1293 122.5102 3.4625 -116.9437 128.3151 -52.0671 -117.5974 62.0204 7.4213 -172.9609 -4.5374 176.0339 115.0085 -64.4201 -125.267 55.3044 179.1621 -0.7602 -0.4643 179.6134 -179.3262 0.9034 0.2996 -179.4708 -180.0031 0.0757 -0.6182 179.4607 0.3022 -179.8962 -179.7755 0.026 0.0314 -179.9372 179.8017 -0.1669 0.0334 -179.7686 -179.9753 0.2226 -0.1986 179.77 179.81 -0.2213 -1.5089 118.784 -121.9632 178.4821 -61.225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.498508"
                                 y3="-1.270889"
                                 z3="-0.47698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.037201"
                                 y3="-0.180255"
                                 z3="1.430406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.517595"
                                 y3="1.989924"
                                 z3="0.188125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.620891"
                                 y3="1.483171"
                                 z3="0.79933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.027098"
                                 y3="1.030328"
                                 z3="-0.860352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.091894"
                                 y3="-0.046612"
                                 z3="-0.935949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.376903"
                                 y3="0.481977"
                                 z3="-0.476314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.031589"
                                 y3="0.394492"
                                 z3="0.175779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.482409"
                                 y3="0.707363"
                                 z3="-1.307471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.545061"
                                 y3="-0.251721"
                                 z3="0.708978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.908767"
                                 y3="-0.525385"
                                 z3="0.223095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.739616"
                                 y3="0.206479"
                                 z3="-0.961976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.799225"
                                 y3="-0.750059"
                                 z3="1.057112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.277619"
                                 y3="-0.312963"
                                 z3="0.503066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.247333"
                                 y3="-1.065761"
                                 z3="0.604571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.693711"
                                 y3="-2.079759"
                                 z3="-0.317951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.085229"
                                 y3="1.607351"
                                 z3="-1.817143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.605685"
                                 y3="-0.045695"
                                 z3="-1.914095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.724571"
                                 y3="-1.075629"
                                 z3="-0.77698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.151832"
                                 y3="2.452727"
                                 z3="0.808639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.367659"
                                 y3="1.2747"
                                 z3="-2.230914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.689828"
                                 y3="-0.435785"
                                 z3="1.36101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.589674"
                                 y3="0.38692"
                                 z3="-1.617502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.919628"
                                 y3="-1.317372"
                                 z3="1.978636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.034537"
                                 y3="-0.805477"
                                 z3="-0.115029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.228323"
                                 y3="-2.163359"
                                 z3="0.676352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.569171"
                                 y3="-0.683306"
                                 z3="1.584382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6501"
                                 y3="-2.620469"
                                 z3="0.63287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.578904"
                                 y3="-1.436596"
                                 z3="-0.355451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.640128"
                                 y3="-2.754841"
                                 z3="-1.178044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2668638 0.2277530 0.2180837</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="188">1.13234 0.85934 0.94797 0.87860 1.13154 1.11086 1.19882 0.32794 0.29692 0.39232 1.13244 0.85922 0.97370 0.83645 1.13769 1.17880 1.09640 0.30641 0.40015 0.28157 1.15941 0.83089 0.85004 0.75170 0.94379 1.08343 0.99955 0.15632 0.30982 0.23959 1.15994 0.83009 0.90743 0.76681 0.87746 0.94582 1.03299 0.05420 0.14511 0.24614 1.17437 0.81394 0.72919 0.66879 0.89474 0.83644 0.86334 0.04297 0.11698 0.18342 1.17425 0.81415 0.72825 0.63775 0.86020 0.91128 0.91437 0.11852 0.19412 0.19123 1.17435 0.81397 0.75578 0.36706 0.90194 0.81960 0.88985 -0.14555 0.08000 -0.17813 1.17431 0.81408 0.76363 0.37104 0.89070 0.84443 0.86191 0.07988 0.05802 0.15159 1.17436 0.81399 0.75302 0.54013 0.92142 0.81273 0.89506 0.09272 0.23851 0.20797 1.17434 0.81397 0.75022 0.54710 0.93737 0.80612 0.89115 0.15409 0.18236 0.13850 1.17439 0.81402 0.76059 0.36472 0.90771 0.80022 0.88216 -0.14683 0.09922 -0.11888 1.17437 0.81401 0.75171 0.54533 0.93089 0.81004 0.88768 0.18722 0.19383 0.13855 1.17435 0.81401 0.75093 0.54785 0.91687 0.81636 0.89819 0.02097 0.23248 0.19569 1.17449 0.81386 0.80122 0.20596 0.88591 0.80324 0.81312 0.11667 0.12316 0.09912 1.17416 0.81430 0.72429 0.72427 0.89132 0.92538 0.93422 0.16531 0.22207 0.24410 1.17433 0.81431 0.75418 0.65613 0.78701 0.87782 0.98327 0.09768 0.15784 0.19460 0.51285 0.23856 0.50905 0.22928 0.50946 0.22561 0.49491 0.19310 0.51926 0.24164 0.51790 0.22398 0.51997 0.24027 0.51905 0.24149 0.51352 0.25908 0.50994 0.25611 0.51014 0.25691 0.51357 0.24741 0.51362 0.24686 0.51574 0.25679</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1291 -1.8088 -2.5073</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1583</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.2809 -91.0894 -94.0965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0957 -11.4917 -4.4523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2080 0.3996 -2.6076 -9.0957 -11.4917 -4.4523</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.4801 3.0545 -14.0983 15.5438 -48.6741 -47.3437 -21.8399 6.2317 1.7513 4.3419</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5047.5353 -728.8758 -505.3613 -36.5407 -225.4037 36.4322 45.7609 -84.6457 13.9780 -963.5993 -1036.9447 -196.8937 -20.6526 -33.4841 17.3299</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.442656"
                                 y3="-1.390597"
                                 z3="-0.474633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.116207"
                                 y3="-0.100877"
                                 z3="1.365541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.549169"
                                 y3="1.986542"
                                 z3="0.260697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.693004"
                                 y3="1.486498"
                                 z3="0.817023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.035573"
                                 y3="1.147804"
                                 z3="-0.842559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.122421"
                                 y3="0.101486"
                                 z3="-1.046902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.389271"
                                 y3="0.555391"
                                 z3="-0.462446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.420415"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="-2.509212"
                                 y3="0.711688"
                                 z3="-1.311791">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.55136"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-3.927976"
                                 y3="-0.580925"
                                 z3="0.233162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.760227"
                                 y3="0.148383"
                                 z3="-0.969705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.800058"
                                 y3="-0.728386"
                                 z3="1.086039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.293632"
                                 y3="-0.317118"
                                 z3="0.44233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.268129"
                                 y3="-1.189662"
                                 z3="0.607819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.230646"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.160081"
                                 y3="1.773354"
                                 z3="-1.745384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.624445"
                                 y3="0.23328"
                                 z3="-2.021003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="0.758206"
                                 y3="-0.938092"
                                 z3="-1.006915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.024485"
                                 y3="2.677242"
                                 z3="0.794743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.405207"
                                 y3="1.275713"
                                 z3="-2.247673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.697462"
                                 y3="-0.297017"
                                 z3="1.424183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.616117"
                                 y3="0.279388"
                                 z3="-1.642606">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-2.907385"
                                 y3="-1.285996"
                                 z3="2.024772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-6.041514"
                                 y3="-0.961249"
                                 z3="-0.145282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.197985"
                                 y3="-2.290332"
                                 z3="0.695255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.624045"
                                 y3="-0.809666"
                                 z3="1.583782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="4.606854"
                                 y3="-2.691756"
                                 z3="0.748909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.557171"
                                 y3="-1.62443"
                                 z3="-0.336179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.596711"
                                 y3="-2.995405"
                                 z3="-1.042059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.345910 0.000000 4.507555 4.278056 0.000000 3.606568 2.948312 1.366712 0.000000 4.321680 4.865407 1.504188 2.420104 0.000000 2.817320 3.850141 2.364714 2.391242 1.574003 0.000000 5.209081 5.838022 2.515687 3.464739 1.525758 2.618437 0.000000 2.343500 2.454700 2.191144 1.336101 2.425183 1.529550 3.512357 0.000000 6.367509 7.191978 3.667652 4.773972 2.555243 3.692056 1.414244 4.806672 0.000000 5.283785 5.701672 3.050551 3.644157 2.562133 3.231292 1.420255 3.728531 2.436315 0.000000 7.448674 8.137666 5.161150 6.017520 4.392776 5.254594 2.867073 6.086151 2.463863 2.465725 0.000000 7.382078 8.219107 4.843925 5.892426 3.858505 4.883483 2.458537 5.938978 1.413992 2.815680 1.416658 0.000000 6.468825 6.950295 4.389686 5.016541 3.857714 4.541362 2.456870 5.102264 2.812116 1.408677 1.421739 2.432433 0.000000 1.419644 1.255272 3.587745 2.440375 3.857530 2.665933 4.848656 1.464178 6.148852 4.856736 7.229451 7.208846 6.141381 0.000000 8.780083 9.477624 6.636997 7.460762 5.911598 6.726388 4.385912 7.533155 3.861562 3.856203 1.518861 2.559827 2.555943 8.607698 0.000000 1.478355 2.725690 5.896953 4.862140 5.797521 4.293470 6.644073 3.706334 7.802075 6.599885 8.737746 8.758836 7.706318 2.440267 9.998637 0.000000 4.960353 5.610458 2.138422 3.175239 1.105400 2.219872 2.154129 3.202200 2.614107 3.453917 4.863569 4.025327 4.609244 4.591764 6.356822 6.425582 0.000000 2.886888 4.217727 3.071857 3.103168 2.231758 1.103754 3.408128 2.183399 4.221254 4.232105 6.047609 5.486997 5.491333 3.026075 7.512859 4.275807 2.373253 0.000000 2.773870 4.195909 3.194374 3.174781 2.237869 1.102259 2.671814 2.195083 3.672975 2.999577 4.860623 4.647370 4.133482 2.985684 6.243986 4.159084 2.956438 1.775066 0.000000 5.462831 4.978549 1.018609 2.049958 2.241327 3.351364 2.842795 3.125038 3.836732 3.255931 5.152957 4.881849 4.434095 4.447214 6.557412 6.817455 2.702466 4.057247 4.105480 0.000000 6.667111 7.581501 3.940246 5.121731 2.757875 3.907022 2.176701 5.132307 1.097641 3.433779 3.452604 2.177190 3.909726 6.499999 4.735846 8.117317 2.353833 4.168470 4.055563 4.138113 0.000000 4.684229 4.818020 2.849988 3.043665 2.768343 3.094679 2.182789 3.151052 3.432999 1.097108 3.454758 3.912750 2.172862 4.110142 4.728030 5.918489 3.823790 4.188291 2.905200 3.124679 4.344238 0.000000 8.312450 9.243756 5.763429 6.878364 4.730286 5.772116 3.446954 6.916579 2.176090 3.912242 2.175358 1.096588 3.429166 8.201640 2.765437 9.689409 4.700931 6.252193 5.547044 5.764161 2.499379 5.009321 0.000000 6.825027 7.153317 5.076341 5.505358 4.732048 5.253535 3.446974 5.603702 3.909212 2.171147 2.179127 3.428071 1.097118 6.472671 2.755022 7.938944 5.578654 6.262107 4.769562 5.080954 5.006828 2.494504 4.338185 0.000000 9.499594 10.305441 7.231279 8.169471 6.403563 7.298238 4.903484 8.236086 4.078801 4.645542 2.180575 2.667438 3.475257 9.375774 1.103384 10.756051 6.680541 7.981990 6.854132 7.135727 4.758863 5.609217 2.410999 3.825880 0.000000 8.765776 9.591515 7.177066 7.859071 6.390317 6.978785 4.893334 7.782949 4.502206 4.217802 2.179111 3.284291 2.888329 8.721531 1.106363 9.882609 6.917423 7.764807 6.340516 7.208390 5.401585 4.975877 3.522446 2.832517 1.784518 0.000000 9.315557 9.768444 6.904919 7.707107 6.399206 7.298321 4.897320 7.934192 4.516752 4.206472 2.180171 3.303327 2.868668 9.003914 1.106155 10.522366 6.900017 8.162280 6.889218 6.684833 5.421234 4.955754 3.551273 2.793134 1.785195 1.778589 0.000000 2.132001 2.708067 6.212056 5.094405 6.231141 4.813358 6.925666 4.063604 8.152811 6.653957 8.807095 9.001559 7.670125 2.730833 9.989569 1.103575 6.991593 5.012286 4.579339 7.058778 8.595889 5.858886 9.980492 7.750340 10.825062 9.813200 10.436022 0.000000 2.131906 2.700638 6.202860 5.093087 6.262626 4.811540 7.281525 4.063399 8.454337 7.335879 9.559344 9.505689 8.524604 2.727408 10.875076 1.103514 6.798365 4.664338 4.893977 7.098872 8.687007 6.631843 10.432021 8.794165 11.619197 10.825002 11.374079 1.794353 0.000000 2.056508 3.795486 6.549776 5.654657 6.218041 4.654186 6.983987 4.399273 8.019317 6.998093 8.951323 8.929001 8.023738 3.327860 10.163556 1.099508 6.772208 4.496343 4.355215 7.513855 8.289922 6.433655 9.795975 8.284865 10.868019 9.972535 10.776657 1.816555 1.816678 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1865716 0.2261792 0.2145457</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 39718 LenC2= 6863 LenP2D= 22653.</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= 188 RedAO= T EigKep= 7.25D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</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">-724.375803451942</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.356894534998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018908916944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.534217636563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177323101565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.562942705099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028725068536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.646455903857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083513198759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.650633682679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004177778822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651198969657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000565286978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651682566193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000483596536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651699141791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016575598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695422856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003718935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695445684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695713146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695807099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695843684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695845819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695845853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695845859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.651695845850</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">-724.651695846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.219066293290e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.762643399067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.279767046486e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.62451320e+00 -7.11621294e-01 -9.86450218e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013832835 -0.005167177 -0.019153848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043986085 0.015249220 0.060598414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011324073 -0.006995066 -0.004195236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016189421 0.005782012 0.018421951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377703 0.008204726 -0.012968645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459121 0.000658741 -0.006871978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005269037 0.007472131 -0.007844139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116843 -0.006055640 -0.005509979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160081 0.003717212 -0.005357304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007021965 -0.001832364 0.006153686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006638041 -0.001185594 -0.000173776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768285 0.000252800 -0.002513257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949787 -0.001802029 0.003261111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041700161 0.000607702 -0.038018756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011594090 -0.004631594 0.003212479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609790 -0.003359171 -0.004505691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003022955 -0.006462058 0.006828155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900407 0.000257158 0.000744779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654136 0.000985072 0.000327053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621214 0.004968290 0.000107978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988431 0.002814441 -0.003673435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003438501 -0.000354897 0.002425026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004738338 0.000166906 -0.002227714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345586 -0.002755623 0.004296005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001550497 0.001658906 -0.003424077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228022 -0.004261436 0.001213788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237325 0.000590656 0.004219835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003597953 -0.003897970 0.004427822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006787231 0.000084107 0.000998952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005181168 -0.004709462 -0.000799202</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060598414</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011452499</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662898076378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662971210981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073134603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662970518346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000692635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662932669639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037848706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662929710159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002959480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933264305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003554146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933264299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933272203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933273310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933273538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933273567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662933273577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-724.662933274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.211583477276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.739355879962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.268677573032e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.793316 -18.742392 -14.050335 -14.049996 -10.015363 -9.960298 -9.940870 -9.938021 -9.925204 -9.922879 -9.915944 -9.915481 -9.913811 -9.912532 -9.911829 -9.899572 -0.989305 -0.955745 -0.912194 -0.792811 -0.759778 -0.733814 -0.695040 -0.683018 -0.657549 -0.628571 -0.580122 -0.576333 -0.558341 -0.529665 -0.492715 -0.485333 -0.461313 -0.437511 -0.426919 -0.416130 -0.412208 -0.399802 -0.390924 -0.380848 -0.380482 -0.377091 -0.365838 -0.358815 -0.355474 -0.347206 -0.339812 -0.327043 -0.315621 -0.309688 -0.302668 -0.296454 -0.247754 -0.242566 -0.235267 -0.223144 -0.212715 -0.189052 -0.081193 -0.048344 -0.046131 0.029860 0.051595 0.061740 0.080334 0.081632 0.087726 0.095164 0.101400 0.108784 0.121913 0.126706 0.134492 0.142348 0.147188 0.157169 0.161811 0.166395 0.168536 0.174918 0.180208 0.183758 0.195403 0.200898 0.211138 0.217725 0.233025 0.241020 0.242463 0.250060 0.255613 0.265908 0.272953 0.284480 0.288518 0.301854 0.307944 0.318315 0.322820 0.328047 0.338425 0.345527 0.349313 0.362763 0.369034 0.371947 0.379901 0.387979 0.402471 0.403416 0.411104 0.418486 0.423034 0.433527 0.439373 0.449558 0.460828 0.465232 0.472892 0.493726 0.503818 0.523285 0.529529 0.542741 0.568390 0.574842 0.610490 0.622160 0.627364 0.639303 0.649392 0.678045 0.703712 0.728503 0.741101 0.757201 0.767117 0.770139 0.802699 0.812243 0.835211 0.850678 0.863178 0.887624 0.898017 0.917478 0.936862 0.960321 0.969184 1.002770 1.028048 1.030109 1.051145 1.053583 1.059052 1.085686 1.098913 1.100667 1.115974 1.125694 1.171458 1.196058 1.225464 1.255054 1.270958 1.290340 1.371123 1.415481 1.467531 1.508422 1.675313 1.731835 22.300837 22.374446 22.514019 22.523336 22.567802 22.589451 22.622582 22.644835 22.659489 22.672510 22.711079 22.778740 31.403376 31.517343 41.515477 41.561586</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.116455 29.117234 22.047633 22.046600 15.956562 15.958261 15.958622 15.953631 15.956641 15.955011 15.956158 15.954642 15.954376 15.954953 15.954779 15.956059 2.460054 1.972062 2.815228 1.514461 1.857394 1.591984 1.566172 1.598694 1.672016 1.526934 1.697366 1.544306 1.418912 1.445986 1.853403 1.290452 1.079216 1.672382 1.326990 1.283449 1.311278 1.245717 2.087531 1.100613 1.043721 1.491792 1.383880 1.364277 1.390334 1.262514 1.321533 1.470039 1.201801 1.486572 1.380842 2.177512 1.872705 2.302330 1.133513 1.436984 2.343027 1.785582 2.122222 1.390894 1.497237 2.079132 1.962936 1.668566 1.404478 1.187338 1.283307 1.279693 1.178147 1.355569 1.379311 1.082095 1.628304 1.319857 1.152058 1.744704 1.357742 1.769620 1.567219 0.942407 1.133780 1.116754 1.629969 1.520421 1.570182 1.431724 1.145072 1.346638 1.350402 1.576083 2.117200 1.525699 1.448402 1.687869 1.995574 1.759026 1.485291 1.467499 1.459688 1.670810 1.413836 1.882628 1.772722 1.390076 1.640119 1.714478 2.297086 2.221805 2.098457 1.866412 1.984800 2.026997 2.186127 1.774662 2.659402 1.788285 1.930952 2.226476 1.808327 1.989980 1.985768 1.876932 2.229451 2.402437 2.689843 2.286386 2.559738 3.231291 2.160339 2.187894 1.989049 2.390711 2.171548 2.521930 2.499863 2.384465 2.411212 2.388028 2.442311 2.482403 2.749132 2.803956 2.730503 3.112377 2.669600 2.890436 2.994067 3.040567 2.939383 2.998200 2.922592 2.798892 2.520842 2.839418 2.580909 2.700873 2.724749 2.819738 2.695046 2.721519 2.851837 2.790731 3.099819 2.866858 2.884116 2.886099 2.763044 3.263319 3.480378 3.418364 5.062033 5.381534 57.411922 57.414931 57.391202 57.416377 57.408359 57.410020 57.400117 57.392694 57.385540 57.375153 57.398174 57.382895 80.094190 80.045623 105.848766 105.841537</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.211583477276D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2407.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T08:32:19.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.276647 -0.202839 -0.324549 0.034013 -0.324186 -0.544108 0.521124 -0.009581 -0.449912 -0.395225 0.462667 -0.433630 -0.367715 0.163238 -0.819398 -0.497170 0.248581 0.261672 0.264933 0.311996 0.239105 0.258113 0.239753 0.239467 0.227398 0.233944 0.232951 0.239020 0.239518 0.227465</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="53">-9.96030 -9.94087 -9.93802 -9.92520 -9.92288 -9.91594 -9.91548 -9.91381 -9.91253 -9.91183 -9.89957 -0.98931 -0.95575 -0.91219 -0.79281 -0.75978 -0.73381 -0.69504 -0.68302 -0.65755 -0.62857 -0.58012 -0.57633 -0.55834 -0.52966 -0.49271 -0.48533 -0.46131 -0.43751 -0.42692 -0.41613 -0.41221 -0.39980 -0.39092 -0.38085 -0.38048 -0.37709 -0.36584 -0.35881 -0.35547 -0.34721 -0.33981 -0.32704 -0.31562 -0.30969 -0.30267 -0.29645 -0.24775 -0.24257 -0.23527 -0.22314 -0.21271 -0.18905</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.08119 -0.04834 -0.04613 0.02986 0.05160 0.06174 0.08033 0.08163 0.08773 0.09516 0.10140 0.10878 0.12191 0.12671 0.13449 0.14235 0.14719 0.15717 0.16181 0.16639 0.16854 0.17492 0.18021 0.18376 0.19540 0.20090 0.21114 0.21772 0.23302 0.24102 0.24246 0.25006 0.25561 0.26591 0.27295 0.28448 0.28852 0.30185 0.30794 0.31831 0.32282 0.32805 0.33843 0.34553 0.34931 0.36276 0.36903 0.37195 0.37990 0.38798 0.40247 0.40342 0.41110 0.41849 0.42303 0.43353 0.43937 0.44956 0.46083 0.46523 0.47289 0.49373 0.50382 0.52328 0.52953 0.54274 0.56839 0.57484 0.61049 0.62216 0.62736 0.63930 0.64939 0.67805 0.70371 0.72850 0.74110 0.75720 0.76712 0.77014 0.80270 0.81224 0.83521 0.85068 0.86318 0.88762 0.89802 0.91748 0.93686 0.96032 0.96918 1.00277 1.02805 1.03011 1.05115 1.05358 1.05905 1.08569 1.09891 1.10067 1.11597 1.12569 1.17146 1.19606 1.22546 1.25505 1.27096 1.29034 1.37112 1.41548 1.46753 1.50842 1.67531 1.73183 22.30084 22.37445 22.51402 22.52334 22.56780 22.58945 22.62258 22.64483 22.65949 22.67251 22.71108 22.77874 31.40338 31.51734 41.51548 41.56159</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.79332 -18.74239 -14.05034 -14.05000 -10.01536 -9.96030 -9.94087 -9.93802 -9.92520 -9.92288 -9.91594 -9.91548 -9.91381 -9.91253 -9.91183 -9.89957 -0.98931 -0.95575 -0.91219 -0.79281 -0.75978 -0.73381 -0.69504 -0.68302 -0.65755 -0.62857 -0.58012 -0.57633 -0.55834 -0.52966 -0.49271 -0.48533 -0.46131 -0.43751 -0.42692 -0.41613 -0.41221 -0.39980 -0.39092 -0.38085 -0.38048 -0.37709 -0.36584 -0.35881 -0.35547 -0.34721 -0.33981 -0.32704 -0.31562 -0.30969 -0.30267 -0.29645 -0.24775 -0.24257 -0.23527 -0.22314 -0.21271 -0.18905 -0.08119 -0.04834 -0.04613 0.02986 0.05160 0.06174 0.08033 0.08163 0.08773 0.09516 0.10140 0.10878 0.12191 0.12671 0.13449 0.14235 0.14719 0.15717 0.16181 0.16639 0.16854 0.17492 0.18021 0.18376 0.19540 0.20090 0.21114 0.21772 0.23302 0.24102 0.24246 0.25006 0.25561 0.26591 0.27295 0.28448 0.28852 0.30185 0.30794 0.31831 0.32282 0.32805 0.33843 0.34553 0.34931 0.36276 0.36903 0.37195 0.37990 0.38798 0.40247 0.40342 0.41110 0.41849 0.42303 0.43353 0.43937 0.44956 0.46083 0.46523 0.47289 0.49373 0.50382 0.52328 0.52953 0.54274 0.56839 0.57484 0.61049 0.62216 0.62736 0.63930 0.64939 0.67805 0.70371 0.72850 0.74110 0.75720 0.76712 0.77014 0.80270 0.81224 0.83521 0.85068 0.86318 0.88762 0.89802 0.91748 0.93686 0.96032 0.96918 1.00277 1.02805 1.03011 1.05115 1.05358 1.05905 1.08569 1.09891 1.10067 1.11597 1.12569 1.17146 1.19606 1.22546 1.25505 1.27096 1.29034 1.37112 1.41548 1.46753 1.50842 1.67531 1.73183 22.30084 22.37445 22.51402 22.52334 22.56780 22.58945 22.62258 22.64483 22.65949 22.67251 22.71108 22.77874 31.40338 31.51734 41.51548 41.56159</array>
                        <matrix cols="188"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13242 0.85928 0.95161 0.89606 1.13146 1.08026 1.19607 0.34871 0.28218 0.41116 1.13254 0.85915 0.97707 0.85963 1.11462 1.19755 1.05957 0.31950 0.41940 0.30150 1.15927 0.83112 0.83527 0.72847 0.96141 1.07041 1.02579 0.19288 0.29470 0.27183 1.16004 0.83000 0.91398 0.78873 0.86538 0.92796 1.03192 0.05910 0.14068 0.24168 1.17438 0.81397 0.73032 0.65702 0.88781 0.84904 0.85014 0.03723 0.13107 0.15255 1.17427 0.81416 0.72864 0.64478 0.85047 0.91648 0.91015 0.11804 0.20038 0.17838 1.17440 0.81400 0.75533 0.39048 0.89044 0.81160 0.88651 -0.13819 0.08468 -0.18877 1.17431 0.81412 0.76244 0.37894 0.88763 0.84645 0.85771 0.05912 0.05773 0.13846 1.17439 0.81403 0.75155 0.55658 0.90905 0.81140 0.89198 0.09375 0.24154 0.20134 1.17438 0.81399 0.75028 0.56470 0.92669 0.79887 0.88890 0.15019 0.18036 0.13571 1.17444 0.81405 0.75922 0.39389 0.89424 0.79391 0.87710 -0.13217 0.10354 -0.11511 1.17440 0.81405 0.75149 0.55459 0.91899 0.80604 0.88460 0.18333 0.19278 0.13306 1.17439 0.81404 0.75094 0.55869 0.90504 0.81130 0.89554 0.01925 0.23283 0.19069 1.17459 0.81387 0.79912 0.25466 0.87251 0.79124 0.79351 0.11055 0.11294 0.10957 1.17419 0.81432 0.72336 0.73135 0.88162 0.91924 0.93075 0.16737 0.21919 0.24256 1.17437 0.81433 0.75134 0.66460 0.78734 0.86795 0.97409 0.10627 0.15887 0.19860 0.51762 0.23570 0.51036 0.23304 0.50842 0.22629 0.49275 0.18855 0.51585 0.25401 0.51433 0.23439 0.51644 0.25137 0.51555 0.25216 0.51112 0.26421 0.50731 0.25918 0.50757 0.26031 0.51003 0.25071 0.50991 0.24972 0.51358 0.25945</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.289208 -0.240521 -0.371139 0.040540 -0.283530 -0.535753 0.519525 0.023084 -0.445606 -0.384074 0.436900 -0.413308 -0.352701 0.167440 -0.803970 -0.497739 0.246676 0.256601 0.265290 0.318698 0.230139 0.251279 0.232188 0.232291 0.224674 0.233509 0.232112 0.239263 0.240368 0.226971</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75772372e+00 -4.28899102e-01 -1.04143677e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4677 -1.0902 -2.6471</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3062</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.6700 -11.2754 -4.9497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1412 3.5330 -2.3918 -8.6700 -11.2754 -4.9497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.6141 12.2722 -12.1532 19.4121 -57.8884 -47.4324 -21.6872 6.5131 2.5401 3.0617</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5163.1610 -748.7649 -510.1701 -62.0743 -226.5068 20.4361 52.4870 -78.7222 13.3564 -969.1008 -1042.6684 -208.2441 -27.7019 -32.5517 16.1037</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">-724.6629333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.991E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.021E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.8484264,2.6266909,-1.7782645,-6.4459109,-8.382954,-3.6799732</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7577237 -0.4288991 -1.0414368</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.44265576"
                        y3="-1.39059701"
                        z3="-0.47463343">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014158 -0.000034848 -0.000025394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000037295 -0.000015582 -0.000034649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000078942 -0.000037863 0.000034225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000063664 0.000033039 -0.000042841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014203 0.000043275 0.000005514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022232 -0.000035999 -0.000005193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022595 -0.000011816 0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027510 -0.000016395 0.000015843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009279 0.000002826 -0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008120 0.000005416 0.000002164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005810 -0.000000113 -0.000004911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004922 0.000008374 0.000007109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002699 -0.000008172 -0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033375 0.000047400 0.000065669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008536 0.000000380 -0.000004034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028311 0.000022226 -0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004482 -0.000007526 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006826 0.000011837 0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001131 0.000008365 -0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008317 -0.000006757 -0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000482 0.000001122 0.000000858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001629 -0.000002116 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000474 0.000000157 0.000000234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001194 -0.000000873 -0.000001583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001631 -0.000003107 -0.000002503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001516 0.000001646 0.000005372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005123 0.000005506 -0.000002125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001278 -0.000005099 0.000000844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004303 -0.000003021 -0.000002486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000616 -0.000002280 -0.000001471</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.11620679"
                        y3="-0.10087689"
                        z3="1.36554144"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.54916896"
                        y3="1.98654246"
                        z3="0.26069727"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.69300425"
                        y3="1.48649764"
                        z3="0.81702319"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03557276"
                        y3="1.14780362"
                        z3="-0.84255904"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.12242098"
                        y3="0.10148605"
                        z3="-1.04690179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38927053"
                        y3="0.55539076"
                        z3="-0.46244593"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07391941"
                        y3="0.4204151"
                        z3="0.10742012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5092125"
                        y3="0.7116883"
                        z3="-1.31179137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55136016"
                        y3="-0.17153026"
                        z3="0.74686681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.92797566"
                        y3="-0.58092502"
                        z3="0.23316204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76022701"
                        y3="0.14838289"
                        z3="-0.96970505"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.80005793"
                        y3="-0.72838564"
                        z3="1.08603915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29363187"
                        y3="-0.31711757"
                        z3="0.44233015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.26812919"
                        y3="-1.18966221"
                        z3="0.60781865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.63882441"
                        y3="-2.23064626"
                        z3="-0.25320544"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.16008109"
                        y3="1.7733538"
                        z3="-1.74538391"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6244453"
                        y3="0.23327971"
                        z3="-2.02100334"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.75820559"
                        y3="-0.93809249"
                        z3="-1.00691494"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02448468"
                        y3="2.67724248"
                        z3="0.79474256"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40520662"
                        y3="1.27571296"
                        z3="-2.24767345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.69746209"
                        y3="-0.29701666"
                        z3="1.42418343"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61611658"
                        y3="0.27938783"
                        z3="-1.64260609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.90738546"
                        y3="-1.28599642"
                        z3="2.02477177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.04151373"
                        y3="-0.96124864"
                        z3="-0.1452819"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.19798506"
                        y3="-2.2903318"
                        z3="0.69525522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.62404454"
                        y3="-0.80966626"
                        z3="1.58378247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60685377"
                        y3="-2.69175617"
                        z3="0.74890914"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5571709"
                        y3="-1.62443037"
                        z3="-0.33617901"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.59671126"
                        y3="-2.99540495"
                        z3="-1.04205871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.44266"
                        y3="-1.3906"
                        z3="-0.47463"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.11621"
                        y3="-0.10088"
                        z3="1.36554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.54917"
                        y3="1.98654"
                        z3="0.2607"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6930"
                        y3="1.4865"
                        z3="0.81702"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03557"
                        y3="1.1478"
                        z3="-0.84256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.12242"
                        y3="0.10149"
                        z3="-1.0469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38927"
                        y3="0.55539"
                        z3="-0.46245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07392"
                        y3="0.42042"
                        z3="0.10742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50921"
                        y3="0.71169"
                        z3="-1.31179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55136"
                        y3="-0.17153"
                        z3="0.74687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.92798"
                        y3="-0.58093"
                        z3="0.23316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76023"
                        y3="0.14838"
                        z3="-0.96971"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.80006"
                        y3="-0.72839"
                        z3="1.08604"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29363"
                        y3="-0.31712"
                        z3="0.44233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.26813"
                        y3="-1.18966"
                        z3="0.60782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.63882"
                        y3="-2.23065"
                        z3="-0.25321"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.16008"
                        y3="1.77335"
                        z3="-1.74538"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.62445"
                        y3="0.23328"
                        z3="-2.0210"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.75821"
                        y3="-0.93809"
                        z3="-1.00692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02449"
                        y3="2.67724"
                        z3="0.79474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40521"
                        y3="1.27571"
                        z3="-2.24767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.69746"
                        y3="-0.29702"
                        z3="1.42418"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61612"
                        y3="0.27939"
                        z3="-1.64261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.90739"
                        y3="-1.2860"
                        z3="2.02477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.04151"
                        y3="-0.96125"
                        z3="-0.14528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.19799"
                        y3="-2.29033"
                        z3="0.69526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.62405"
                        y3="-0.80967"
                        z3="1.58378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60685"
                        y3="-2.69176"
                        z3="0.74891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.55717"
                        y3="-1.62443"
                        z3="-0.33618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.59671"
                        y3="-2.99541"
                        z3="-1.04206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C12H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/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-10388.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=000272634-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">000272634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000179 0.000056 0.075160 0.024575</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.353880e-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">1024.8570707183</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.442656"
                                 y3="-1.390597"
                                 z3="-0.474633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.116207"
                                 y3="-0.100877"
                                 z3="1.365541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.549169"
                                 y3="1.986542"
                                 z3="0.260697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.693004"
                                 y3="1.486498"
                                 z3="0.817023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.035573"
                                 y3="1.147804"
                                 z3="-0.842559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.122421"
                                 y3="0.101486"
                                 z3="-1.046902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.389271"
                                 y3="0.555391"
                                 z3="-0.462446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.073919"
                                 y3="0.420415"
                                 z3="0.10742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.509212"
                                 y3="0.711688"
                                 z3="-1.311791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.55136"
                                 y3="-0.17153"
                                 z3="0.746867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.927976"
                                 y3="-0.580925"
                                 z3="0.233162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.760227"
                                 y3="0.148383"
                                 z3="-0.969705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.800058"
                                 y3="-0.728386"
                                 z3="1.086039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.293632"
                                 y3="-0.317118"
                                 z3="0.44233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.268129"
                                 y3="-1.189662"
                                 z3="0.607819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.638824"
                                 y3="-2.230646"
                                 z3="-0.253205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.160081"
                                 y3="1.773354"
                                 z3="-1.745384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.624445"
                                 y3="0.23328"
                                 z3="-2.021003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.758206"
                                 y3="-0.938092"
                                 z3="-1.006915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.024485"
                                 y3="2.677242"
                                 z3="0.794743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.405207"
                                 y3="1.275713"
                                 z3="-2.247673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.697462"
                                 y3="-0.297017"
                                 z3="1.424183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.616117"
                                 y3="0.279388"
                                 z3="-1.642606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.907385"
                                 y3="-1.285996"
                                 z3="2.024772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.041514"
                                 y3="-0.961249"
                                 z3="-0.145282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.197985"
                                 y3="-2.290332"
                                 z3="0.695255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.624045"
                                 y3="-0.809666"
                                 z3="1.583782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.606854"
                                 y3="-2.691756"
                                 z3="0.748909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.557171"
                                 y3="-1.62443"
                                 z3="-0.336179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.596711"
                                 y3="-2.995405"
                                 z3="-1.042059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.345909 0.000000 4.507554 4.278055 0.000000 3.606568 2.948312 1.366712 0.000000 4.321681 4.865407 1.504187 2.420104 0.000000 2.817320 3.850141 2.364713 2.391242 1.574004 0.000000 5.209082 5.838023 2.515687 3.464740 1.525758 2.618438 0.000000 2.343500 2.454700 2.191144 1.336101 2.425183 1.529550 3.512357 0.000000 6.367509 7.191978 3.667651 4.773971 2.555243 3.692055 1.414243 4.806671 0.000000 5.283785 5.701672 3.050550 3.644156 2.562133 3.231292 1.420255 3.728530 2.436314 0.000000 7.448675 8.137666 5.161150 6.017520 4.392776 5.254594 2.867073 6.086151 2.463863 2.465725 0.000000 7.382078 8.219107 4.843925 5.892425 3.858504 4.883483 2.458536 5.938978 1.413992 2.815681 1.416658 0.000000 6.468825 6.950296 4.389686 5.016541 3.857714 4.541362 2.456870 5.102263 2.812115 1.408678 1.421739 2.432433 0.000000 1.419643 1.255272 3.587745 2.440376 3.857531 2.665933 4.848657 1.464179 6.148852 4.856736 7.229451 7.208846 6.141381 0.000000 8.780083 9.477624 6.636996 7.460762 5.911598 6.726388 4.385911 7.533154 3.861562 3.856203 1.518861 2.559827 2.555943 8.607698 0.000000 1.478354 2.725689 5.896952 4.862140 5.797521 4.293470 6.644074 3.706334 7.802074 6.599885 8.737745 8.758836 7.706317 2.440266 9.998636 0.000000 4.960354 5.610458 2.138421 3.175239 1.105399 2.219872 2.154129 3.202200 2.614107 3.453917 4.863569 4.025327 4.609245 4.591764 6.356822 6.425582 0.000000 2.886889 4.217727 3.071856 3.103167 2.231758 1.103753 3.408128 2.183399 4.221253 4.232105 6.047609 5.486996 5.491333 3.026075 7.512859 4.275807 2.373252 0.000000 2.773870 4.195908 3.194373 3.174781 2.237870 1.102259 2.671815 2.195082 3.672975 2.999577 4.860624 4.647370 4.133482 2.985683 6.243986 4.159083 2.956438 1.775065 0.000000 5.462831 4.978548 1.018609 2.049957 2.241327 3.351364 2.842795 3.125038 3.836731 3.255930 5.152958 4.881849 4.434095 4.447214 6.557412 6.817454 2.702466 4.057246 4.105479 0.000000 6.667112 7.581501 3.940246 5.121731 2.757874 3.907022 2.176701 5.132306 1.097641 3.433779 3.452604 2.177190 3.909726 6.499999 4.735845 8.117317 2.353833 4.168470 4.055563 4.138113 0.000000 4.684228 4.818020 2.849988 3.043665 2.768343 3.094679 2.182789 3.151052 3.432998 1.097108 3.454758 3.912750 2.172862 4.110142 4.728029 5.918488 3.823790 4.188290 2.905199 3.124679 4.344237 0.000000 8.312450 9.243756 5.763429 6.878364 4.730286 5.772117 3.446954 6.916579 2.176091 3.912243 2.175358 1.096588 3.429166 8.201640 2.765437 9.689409 4.700931 6.252194 5.547045 5.764162 2.499378 5.009321 0.000000 6.825027 7.153317 5.076340 5.505357 4.732048 5.253534 3.446974 5.603701 3.909212 2.171147 2.179128 3.428072 1.097118 6.472670 2.755022 7.938943 5.578654 6.262107 4.769562 5.080954 5.006828 2.494503 4.338186 0.000000 9.499594 10.305441 7.231279 8.169472 6.403564 7.298239 4.903484 8.236086 4.078801 4.645543 2.180575 2.667438 3.475257 9.375774 1.103385 10.756051 6.680541 7.981989 6.854133 7.135728 4.758863 5.609217 2.410999 3.825880 0.000000 8.765777 9.591515 7.177066 7.859071 6.390317 6.978785 4.893334 7.782948 4.502206 4.217803 2.179111 3.284292 2.888328 8.721531 1.106363 9.882608 6.917423 7.764807 6.340516 7.208390 5.401584 4.975877 3.522446 2.832517 1.784518 0.000000 9.315558 9.768445 6.904919 7.707107 6.399206 7.298322 4.897320 7.934191 4.516752 4.206472 2.180171 3.303327 2.868668 9.003915 1.106154 10.522366 6.900017 8.162280 6.889219 6.684834 5.421233 4.955754 3.551273 2.793135 1.785195 1.778589 0.000000 2.132001 2.708066 6.212055 5.094406 6.231141 4.813358 6.925667 4.063604 8.152810 6.653957 8.807095 9.001559 7.670125 2.730833 9.989569 1.103575 6.991593 5.012286 4.579339 7.058778 8.595889 5.858885 9.980493 7.750340 10.825062 9.813200 10.436023 0.000000 2.131906 2.700637 6.202859 5.093087 6.262626 4.811540 7.281526 4.063400 8.454336 7.335879 9.559344 9.505689 8.524604 2.727407 10.875076 1.103514 6.798365 4.664338 4.893977 7.098872 8.687008 6.631842 10.432021 8.794165 11.619197 10.825002 11.374079 1.794353 0.000000 2.056508 3.795486 6.549776 5.654658 6.218041 4.654186 6.983988 4.399274 8.019316 6.998093 8.951323 8.929001 8.023738 3.327859 10.163556 1.099509 6.772208 4.496343 4.355214 7.513855 8.289922 6.433655 9.795975 8.284865 10.868019 9.972535 10.776658 1.816555 1.816679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.446594"
                                 y3="1.03118"
                                 z3="0.774172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.097788"
                                 y3="0.083873"
                                 z3="-1.270784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.414021"
                                 y3="-1.994376"
                                 z3="-0.628525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.591629"
                                 y3="-1.455426"
                                 z3="-1.065185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.154002"
                                 y3="-1.353141"
                                 z3="0.6079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.047235"
                                 y3="-0.424389"
                                 z3="1.02255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.470015"
                                 y3="-0.6320"
                                 z3="0.332214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.007016"
                                 y3="-0.56467"
                                 z3="-0.160102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.613848"
                                 y3="-0.891019"
                                 z3="1.122555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.572074"
                                 y3="0.319365"
                                 z3="-0.717364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.937224"
                                 y3="0.741945"
                                 z3="-0.163026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.829488"
                                 y3="-0.210814"
                                 z3="0.879836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.785765"
                                 y3="0.992576"
                                 z3="-0.958432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.266848"
                                 y3="0.161084"
                                 z3="-0.333082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.239059"
                                 y3="1.477371"
                                 z3="-0.430071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.685314"
                                 y3="1.836981"
                                 z3="0.731917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.326891"
                                 y3="-2.132315"
                                 z3="1.372692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.521713"
                                 y3="-0.764504"
                                 z3="1.95928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.733159"
                                 y3="0.620672"
                                 z3="1.178046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.131049"
                                 y3="-2.543381"
                                 z3="-1.291139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.55634"
                                 y3="-1.627637"
                                 z3="1.934285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.699031"
                                 y3="0.528718"
                                 z3="-1.347931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.704685"
                                 y3="-0.424635"
                                 z3="1.504989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.84683"
                                 y3="1.723614"
                                 z3="-1.774227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.038137"
                                 y3="1.148625"
                                 z3="0.25612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.115477"
                                 y3="2.569591"
                                 z3="-0.304288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.591611"
                                 y3="1.30877"
                                 z3="-1.464894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.696322"
                                 y3="2.48172"
                                 z3="-0.163666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.572218"
                                 y3="1.180794"
                                 z3="0.708171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.662405"
                                 y3="2.438428"
                                 z3="1.652057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,9,10,6,11,7,5,8,14,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.2,15.1/rA:30OO1NN2CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s4s6;s7;s7;;s9s11;s10s11;s1s2s8;s11;s1;s5;s6;s6;s3;s9;s10;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1865718 0.2261792 0.2145457</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= 39718 LenC2= 6863 LenP2D= 22653.</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= 188 RedAO= T EigKep= 7.25D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</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">-724.390469023302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.309000846515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081468176787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.524203191686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215202345171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.577863655651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053660463965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.653928207661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076064552010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662292463962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008364256301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662829051661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000536587699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662968364236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139312576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662995831806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027467570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662998946514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003114707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987556307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011390207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987839097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987732768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987967563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987985117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987986150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987986202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987986256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-724.662987986247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-724.662987986</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">7.211580132998e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.739355147148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.268677075143e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523604 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=161208748.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 4.65D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.85D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 6.49D-01 6.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.03D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.15D-08 2.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.71D-12 2.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.03D-15 3.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.48D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 with 93 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 156.14 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">220.792 9.816 126.890 -5.365 -7.486 120.732</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">369.722 43.069 255.010 -23.382 -14.529 246.728</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">PT1564.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T08:39:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.79331 -18.74240 -14.05035 -14.05000 -10.01537 -9.96029 -9.94087 -9.93803 -9.92522 -9.92289 -9.91595 -9.91549 -9.91382 -9.91254 -9.91185 -9.89957 -0.98931 -0.95576 -0.91220 -0.79282 -0.75978 -0.73382 -0.69504 -0.68302 -0.65755 -0.62857 -0.58013 -0.57634 -0.55834 -0.52967 -0.49272 -0.48534 -0.46131 -0.43752 -0.42692 -0.41613 -0.41221 -0.39981 -0.39093 -0.38085 -0.38049 -0.37709 -0.36584 -0.35882 -0.35548 -0.34721 -0.33982 -0.32705 -0.31563 -0.30969 -0.30267 -0.29646 -0.24776 -0.24257 -0.23527 -0.22315 -0.21272 -0.18906</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.08120 -0.04835 -0.04613 0.02985 0.05160 0.06173 0.08033 0.08161 0.08772 0.09517 0.10140 0.10879 0.12192 0.12670 0.13448 0.14234 0.14718 0.15717 0.16181 0.16640 0.16853 0.17490 0.18022 0.18375 0.19541 0.20089 0.21114 0.21771 0.23304 0.24098 0.24246 0.25006 0.25562 0.26591 0.27295 0.28446 0.28849 0.30184 0.30787 0.31832 0.32280 0.32805 0.33840 0.34551 0.34931 0.36275 0.36902 0.37194 0.37990 0.38790 0.40241 0.40341 0.41112 0.41848 0.42298 0.43350 0.43938 0.44955 0.46081 0.46522 0.47290 0.49373 0.50380 0.52327 0.52951 0.54275 0.56837 0.57484 0.61049 0.62216 0.62735 0.63929 0.64937 0.67804 0.70368 0.72851 0.74110 0.75720 0.76713 0.77013 0.80270 0.81224 0.83521 0.85067 0.86320 0.88762 0.89800 0.91746 0.93685 0.96030 0.96918 1.00276 1.02801 1.03011 1.05115 1.05358 1.05905 1.08569 1.09890 1.10065 1.11598 1.12569 1.17143 1.19603 1.22545 1.25505 1.27095 1.29034 1.37113 1.41548 1.46751 1.50843 1.67532 1.73186 22.30083 22.37444 22.51400 22.52333 22.56779 22.58944 22.62258 22.64483 22.65948 22.67250 22.71107 22.77873 31.40337 31.51733 41.51548 41.56158</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.289242 -0.240539 -0.371208 0.040530 -0.283253 -0.535724 0.519291 0.022975 -0.445572 -0.383923 0.436871 -0.413226 -0.352764 0.167479 -0.803997 -0.497666 0.246609 0.256622 0.265297 0.318709 0.230157 0.251225 0.232161 0.232327 0.224676 0.233525 0.232129 0.239246 0.240342 0.226945</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">O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.289242 -0.240539 -0.052499 0.040530 -0.036645 -0.013805 0.519291 0.022975 -0.215416 -0.132698 0.436871 -0.181065 -0.120437 0.167479 -0.113667 0.208867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75729996e+00 3.09993196e-01 1.08334421e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20792410e+02 9.81573416e+00 1.26890284e+02 -5.36516488e+00 -7.48595096e+00 1.20731703e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9370 -0.0012 -0.0006 -0.0005 2.9732 10.0378 20.3403 29.7562 42.7553</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">20.2455 29.6685 42.5365 48.4087 78.9127 95.9807 123.3387 129.0478 175.9769 202.7606 241.1871 273.0602 292.8558 345.8712 367.6767 385.4171 407.6530 411.7966 467.1902 503.4546 542.1619 565.7628 634.0936 689.4158 716.5921 726.0598 733.9620 791.7969 807.3873 824.8981 851.3187 853.4812 931.0129 947.2155 952.7942 953.7277 976.6254 989.3111 1010.7969 1015.5389 1048.8451 1058.9872 1112.6505 1119.6469 1123.1293 1135.0980 1146.2412 1193.4356 1214.8291 1219.8857 1223.4566 1275.5648 1289.7498 1326.9810 1330.1701 1385.0867 1397.0212 1399.0112 1412.0409 1424.3093 1449.2984 1459.2779 1465.1900 1470.5260 1475.7340 1507.7830 1517.2920 1585.9380 1624.1271 1639.0407 2977.8707 2998.8219 3010.8040 3026.6673 3056.3499 3080.6619 3085.7823 3097.3263 3111.9209 3115.9405 3135.5163 3141.2902 3141.5670 3599.6305</array>
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