<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268277</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="0.77572"
                        y3="-1.85068"
                        z3="-0.73913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.46389"
                        y3="1.82435"
                        z3="0.10294"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.21226"
                        y3="0.37155"
                        z3="-0.47733"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16471"
                        y3="-1.15303"
                        z3="0.02265"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.53498"
                        y3="-0.26751"
                        z3="-1.03613"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10441"
                        y3="-0.68032"
                        z3="-0.72351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17548"
                        y3="0.21642"
                        z3="-0.18292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.11958"
                        y3="0.84927"
                        z3="-0.19747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91683"
                        y3="1.36515"
                        z3="0.15845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84433"
                        y3="-1.03422"
                        z3="-0.23655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5487"
                        y3="0.68353"
                        z3="0.2041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27931"
                        y3="1.23339"
                        z3="0.42489"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.87024"
                        y3="-0.03858"
                        z3="0.34663"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.58791"
                        y3="0.02728"
                        z3="-2.11106"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.15917"
                        y3="-1.19083"
                        z3="-0.97822"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.58964"
                        y3="1.3346"
                        z3="-0.39495"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.43986"
                        y3="2.34272"
                        z3="0.21673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.30522"
                        y3="-1.96366"
                        z3="-0.49058"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.67171"
                        y3="-0.13666"
                        z3="0.92895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.93678"
                        y3="1.59488"
                        z3="0.68935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.20702"
                        y3="0.46112"
                        z3="-0.64671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8758"
                        y3="2.10367"
                        z3="0.69074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.93658"
                        y3="-0.18623"
                        z3="0.54702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23378.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=000268277.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">000268277</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 5 5 5 5 7 7 8 9 9 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 8 6 7 16 10 13 6 8 14 15 9 10 11 12 17 18 19 20 21 13 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2157 1.2128 1.4011 1.4271 1.0376 1.3508 1.3582 1.5214 1.514 1.1159 1.116 1.4092 1.4193 1.4937 1.3945 1.0893 1.1041 1.1015 1.103 1.0985 1.4047 1.0881 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 6 7 10 6 6 6 8 8 14 1 1 3 3 3 9 2 2 5 7 7 12 4 4 7 8 8 8 19 19 20 9 9 13 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 16 16 13 8 14 15 14 15 15 3 5 5 9 10 10 5 11 11 12 17 17 7 18 18 19 20 21 20 21 21 13 22 22 12 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">125.0193 118.6316 115.9873 118.7739 116.7045 108.3138 106.9036 108.6885 111.4419 104.0058 123.5626 120.8494 115.5402 118.2265 123.111 118.6564 121.4313 122.6753 115.8809 118.8991 120.9429 120.1579 122.066 116.577 121.3567 111.4932 111.2979 112.8061 106.6453 106.9775 107.2881 119.0727 120.4462 120.4811 122.5311 116.0312 121.4376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 7 16 16 6 6 16 16 13 13 10 10 8 8 14 14 15 15 6 6 14 14 15 15 3 3 10 10 3 3 9 9 2 2 2 5 5 5 7 7 17 17 9 9 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 6 6 6 7 7 7 7 10 10 13 13 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">1 5 1 5 9 10 9 10 7 18 12 23 1 3 1 3 1 3 2 11 2 11 2 11 12 17 12 17 4 18 4 18 19 20 21 19 20 21 13 22 13 22 4 23 4 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">1.6196 179.1195 174.4205 -8.0795 174.4413 -6.4782 1.4699 -179.4495 -0.1159 179.6754 -0.1103 179.9549 -140.4251 42.0014 96.5968 -80.9767 -14.9356 167.4909 -40.9805 140.2713 81.8036 -96.9446 -164.1588 17.093 178.8371 -1.2616 -0.2852 179.6161 -178.7621 1.4565 0.3148 -179.4667 112.3821 -6.5602 -127.2195 -68.8869 172.1708 51.5115 0.0752 -179.9922 -179.827 0.1057 0.1301 -179.9386 -179.8025 0.1288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 25056 LenC2= 4451 LenP2D= 15323.</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= 150 RedAO= T EigKep= 1.52D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 15 out of a maximum of 116</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="63">0.00053 0.00165 0.00749 0.01259 0.01544 0.01789 0.01902 0.02047 0.02055 0.02086 0.02112 0.02229 0.02470 0.02884 0.03281 0.04021 0.04753 0.06129 0.06993 0.07412 0.09872 0.14878 0.15231 0.15917 0.16000 0.16003 0.16017 0.16025 0.16050 0.16394 0.20821 0.22011 0.23075 0.23303 0.23687 0.23908 0.24910 0.25167 0.29539 0.29944 0.31866 0.32023 0.32325 0.33277 0.33412 0.33615 0.33935 0.34244 0.34565 0.34968 0.35238 0.40350 0.41363 0.42822 0.43515 0.44683 0.45741 0.47041 0.52438 0.54392 0.67575 0.90808 1.01955</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.92201897D-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">0.00124337 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="106">2.39198 2.39541 2.61629 2.68128 1.96136 2.57848 2.57867 2.92711 2.89159 2.10107 2.08397 2.68569 2.69573 2.86323 2.66036 2.07261 2.06267 2.09332 2.07948 2.08921 2.67316 2.06842 2.07045 2.23441 1.99508 2.05204 2.06839 2.08488 1.86041 1.86414 1.86308 1.93145 1.84510 2.19065 2.08253 2.00937 2.05421 2.16690 2.06206 2.12973 2.11658 2.03680 2.08106 2.09651 2.10562 2.13867 2.04410 2.10041 1.90937 1.92904 1.93805 1.90181 1.86161 1.92241 2.07316 2.10802 2.10200 2.14303 2.02577 2.11438 0.00067 3.10343 3.07829 -0.10213 3.10720 -0.03982 0.03138 -3.11564 -0.00139 3.13701 -0.00069 3.14144 -2.68590 0.49194 1.48714 -1.61821 -0.47916 2.69868 -0.55765 2.59635 1.55116 -1.57803 -2.73239 0.42160 3.13477 -0.00811 -0.00173 3.13857 -3.13355 0.01134 0.00259 -3.13570 1.90273 -0.19140 -2.33034 -1.25117 2.93790 0.79895 -0.00017 3.14087 -3.14047 0.00057 0.00146 -3.14069 -3.13959 0.00145</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">0.00000 0.00016 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00010 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">-0.00001 0.00005 -0.00005 0.00004 -0.00012 -0.00001 0.00001 0.00035 -0.00017 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00007 0.00002 -0.00002 0.00008 0.00006 -0.00001 0.00005 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00003 0.00002 -0.00015 -0.00027 0.00013 0.00041 -0.00019 0.00003 0.00008 -0.00011 0.00000 -0.00005 0.00004 -0.00011 -0.00005 0.00016 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00035 -0.00033 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00020 -0.00014 -0.00008 -0.00002 0.00032 0.00021 0.00019 0.00008 0.00006 0.00003 0.00015 0.00001 0.00062 0.00056 0.00056 0.00050 0.00096 0.00090 -0.00119 -0.00120 -0.00126 -0.00128 -0.00121 -0.00122 -0.00007 -0.00003 0.00003 0.00007 -0.00003 0.00000 -0.00014 -0.00011 -0.00207 -0.00166 -0.00189 -0.00206 -0.00165 -0.00188 0.00016 0.00003 0.00011 -0.00001 -0.00026 -0.00011 -0.00013 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">-0.00001 0.00011 0.00003 -0.00001 0.00004 0.00002 0.00000 0.00006 -0.00007 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00008 -0.00003 -0.00008 0.00006 0.00006 0.00001 -0.00006 0.00000 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00017 0.00001 0.00000 -0.00004 0.00009 0.00011 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00008 0.00002 -0.00024 -0.00015 0.00025 0.00067 0.00042 0.00084 0.00010 -0.00013 -0.00018 -0.00009 0.00006 -0.00003 0.00012 0.00003 0.00004 -0.00005 0.00043 0.00029 0.00035 0.00022 0.00037 0.00024 0.00044 0.00036 0.00006 -0.00003 -0.00046 -0.00021 -0.00004 0.00020 -0.00142 -0.00126 -0.00141 -0.00129 -0.00113 -0.00128 -0.00013 0.00007 -0.00005 0.00016 0.00020 0.00011 0.00000 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">-0.00001 0.00016 -0.00002 0.00003 -0.00008 0.00000 0.00002 0.00040 -0.00024 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00007 0.00002 -0.00002 0.00008 0.00006 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00020 -0.00019 0.00010 0.00034 -0.00012 0.00009 0.00008 -0.00017 0.00001 -0.00002 0.00002 -0.00006 -0.00009 0.00015 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00015 -0.00001 0.00035 -0.00037 0.00006 0.00011 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00028 -0.00012 -0.00032 -0.00016 0.00057 0.00088 0.00061 0.00092 0.00016 -0.00011 -0.00004 -0.00008 0.00068 0.00053 0.00068 0.00053 0.00100 0.00085 -0.00076 -0.00091 -0.00092 -0.00106 -0.00084 -0.00099 0.00037 0.00034 0.00008 0.00005 -0.00049 -0.00022 -0.00018 0.00009 -0.00349 -0.00293 -0.00330 -0.00335 -0.00278 -0.00315 0.00003 0.00011 0.00007 0.00014 -0.00006 -0.00001 -0.00013 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">2.39197 2.39557 2.61628 2.68131 1.96128 2.57849 2.57869 2.92751 2.89136 2.10111 2.08395 2.68571 2.69573 2.86323 2.66043 2.07263 2.06265 2.09340 2.07954 2.08917 2.67320 2.06844 2.07045 2.23440 1.99509 2.05203 2.06842 2.08492 1.86021 1.86395 1.86319 1.93179 1.84498 2.19074 2.08261 2.00920 2.05422 2.16688 2.06208 2.12967 2.11649 2.03695 2.08105 2.09654 2.10559 2.13865 2.04412 2.10041 1.90922 1.92903 1.93840 1.90144 1.86167 1.92252 2.07314 2.10804 2.10200 2.14303 2.02578 2.11438 0.00039 3.10331 3.07797 -0.10229 3.10777 -0.03894 0.03200 -3.11471 -0.00123 3.13690 -0.00073 3.14135 -2.68522 0.49247 1.48782 -1.61767 -0.47816 2.69953 -0.55841 2.59544 1.55024 -1.57910 -2.73323 0.42062 3.13514 -0.00778 -0.00165 3.13862 -3.13404 0.01113 0.00241 -3.13561 1.89923 -0.19432 -2.33364 -1.25451 2.93512 0.79580 -0.00014 3.14098 -3.14040 0.00072 0.00140 -3.14070 -3.13972 0.00136</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">0.000157 0.000021 0.006342 0.001243</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.363321e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 5 5 5 5 7 7 8 9 9 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 8 6 7 16 10 13 6 8 14 15 9 10 11 12 17 18 19 20 21 13 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2658 1.2676 1.3845 1.4189 1.0379 1.3645 1.3646 1.549 1.5302 1.1118 1.1028 1.4212 1.4265 1.5152 1.4078 1.0968 1.0915 1.1077 1.1004 1.1056 1.4146 1.0946 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 6 7 10 6 6 6 8 8 14 1 1 3 3 3 9 2 2 5 7 7 12 4 4 7 8 8 8 19 19 20 9 9 13 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 16 16 13 8 14 15 14 15 15 3 5 5 9 10 10 5 11 11 12 17 17 7 18 18 19 20 21 20 21 21 13 22 22 12 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">128.0223 114.3094 117.5733 118.51 119.4547 106.5935 106.8073 106.7469 110.664 105.7166 125.5151 119.3199 115.1285 117.6977 124.1542 118.1474 122.0246 121.2713 116.7002 119.2357 120.1213 120.6429 122.5367 117.1185 120.3446 109.3989 110.5259 111.0422 108.9659 106.6624 110.1459 118.7834 120.7808 120.4358 122.7866 116.0682 121.1453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 16 16 6 6 16 16 13 13 10 10 8 8 14 14 15 15 6 6 14 14 15 15 3 3 10 10 3 3 9 9 2 2 2 5 5 5 7 7 17 17 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 6 6 6 7 7 7 7 10 10 13 13 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">1 5 1 5 9 10 9 10 7 18 12 23 1 3 1 3 1 3 2 11 2 11 2 11 12 17 12 17 4 18 4 18 19 20 21 19 20 21 13 22 13 22 4 23 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0383 177.8135 176.373 -5.8517 178.0296 -2.2813 1.7981 -178.5128 -0.0794 179.7373 -0.0394 179.9911 -153.8908 28.1861 85.2066 -92.7165 -27.454 154.6229 -31.9509 148.7597 88.8749 -90.4146 -156.5546 24.156 179.6089 -0.4648 -0.0993 179.827 -179.5391 0.6499 0.1486 -179.6623 109.0182 -10.9661 -133.5185 -71.6866 168.329 45.7767 -0.0098 179.9588 -179.9357 0.0329 0.0836 -179.9484 -179.885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.775724"
                                 y3="-1.850684"
                                 z3="-0.739129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.463886"
                                 y3="1.824346"
                                 z3="0.102936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.212261"
                                 y3="0.371548"
                                 z3="-0.47733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.164712"
                                 y3="-1.15303"
                                 z3="0.022654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.534979"
                                 y3="-0.267511"
                                 z3="-1.036127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.104409"
                                 y3="-0.680322"
                                 z3="-0.723508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.175475"
                                 y3="0.216423"
                                 z3="-0.182915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.119579"
                                 y3="0.849269"
                                 z3="-0.197472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.916826"
                                 y3="1.365153"
                                 z3="0.158451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.844334"
                                 y3="-1.034225"
                                 z3="-0.236546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.548703"
                                 y3="0.68353"
                                 z3="0.2041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.279311"
                                 y3="1.233392"
                                 z3="0.424893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.87024"
                                 y3="-0.038576"
                                 z3="0.34663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.587907"
                                 y3="0.027276"
                                 z3="-2.111065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.159168"
                                 y3="-1.190829"
                                 z3="-0.978215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.589635"
                                 y3="1.334601"
                                 z3="-0.394948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.439857"
                                 y3="2.34272"
                                 z3="0.216729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.305215"
                                 y3="-1.96366"
                                 z3="-0.490581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.671713"
                                 y3="-0.136664"
                                 z3="0.928947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.936776"
                                 y3="1.594882"
                                 z3="0.689353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.207015"
                                 y3="0.461121"
                                 z3="-0.64671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.875802"
                                 y3="2.103672"
                                 z3="0.690736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.936582"
                                 y3="-0.186234"
                                 z3="0.547018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0434728 0.3949311 0.3389975</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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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="150">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13243 0.85925 0.97145 0.83948 1.29855 1.08390 1.03405 0.40558 0.21009 0.37316 1.13244 0.85925 0.97199 0.84561 1.24010 1.10590 1.06468 0.35869 0.26424 0.36521 1.15916 0.83108 0.82227 0.76746 0.96602 1.00602 1.14222 0.14464 0.17193 0.46035 1.15977 0.83032 0.89236 0.73556 0.97652 1.13047 0.81720 -0.02765 0.21403 0.25938 1.17419 0.81409 0.72443 0.70168 0.88873 0.92040 0.91061 0.14544 0.17663 0.19150 1.17447 0.81413 0.78989 0.23696 0.89457 0.85838 0.76002 0.05585 0.06642 0.14983 1.17438 0.81411 0.76755 0.28755 0.81686 0.95603 0.80822 -0.09956 -0.17725 0.18104 1.17461 0.81393 0.79970 0.29895 0.90892 0.83273 0.73159 0.01133 0.04551 0.10274 1.17433 0.81411 0.75298 0.52042 0.92789 0.92557 0.78373 0.07555 0.15676 0.23111 1.17438 0.81410 0.76255 0.54110 0.87488 0.95415 0.77096 0.14415 0.18547 0.21302 1.17416 0.81428 0.72836 0.71308 0.87964 0.94946 0.92780 0.14096 0.25423 0.21297 1.17438 0.81412 0.75874 0.49180 0.91851 0.93705 0.77035 -0.01349 0.06573 0.23380 1.17440 0.81421 0.76560 0.50170 0.94265 0.87849 0.77336 0.16034 0.13897 0.22017 0.49559 0.23308 0.50037 0.23606 0.47381 0.17611 0.51719 0.23857 0.50109 0.18488 0.50257 0.24195 0.50480 0.23451 0.50624 0.24261 0.51670 0.25030 0.51665 0.24158</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.4273 3.5421 -0.4727</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6895</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.5643 -84.5590 -75.3473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.2265 -4.8550 -1.7842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5926 -11.4021 -2.1904 -10.2265 -4.8550 -1.7842</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.5116 -12.5775 34.5840 -11.2280 18.0123 16.7156 10.8970 -9.7025 17.6667 -6.7661</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2929.5184 -650.5169 -193.5033 -200.5676 40.6711 -157.2417 -62.4543 104.3692 -60.6370 -715.5987 -589.1807 -142.6919 -11.0718 33.4065 -29.7443</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="0.771614"
                                 y3="-1.996902"
                                 z3="-0.94172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.367849"
                                 y3="1.845297"
                                 z3="0.112798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.221412"
                                 y3="0.225864"
                                 z3="-0.383462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.287862"
                                 y3="-1.098715"
                                 z3="-0.105481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.560473"
                                 y3="-0.347315"
                                 z3="-0.964541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.091811"
                                 y3="-0.788118"
                                 z3="-0.745457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.17681"
                                 y3="0.138673"
                                 z3="-0.158567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.104417"
                                 y3="0.863072"
                                 z3="-0.20264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.855131"
                                 y3="1.319025"
                                 z3="0.249443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.941453"
                                 y3="-1.054418"
                                 z3="-0.322293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.578751"
                                 y3="0.841682"
                                 z3="0.146039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.244152"
                                 y3="1.271186"
                                 z3="0.47358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.922758"
                                 y3="0.044509"
                                 z3="0.284408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.664887"
                                 y3="-0.117638"
                                 z3="-2.047378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.189913"
                                 y3="-1.234928"
                                 z3="-0.785392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.679729"
                                 y3="1.14086"
                                 z3="-0.210323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.298401"
                                 y3="2.253789"
                                 z3="0.387974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.456097"
                                 y3="-1.982694"
                                 z3="-0.629122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.756881"
                                 y3="0.096335"
                                 z3="0.945922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.905976"
                                 y3="1.83099"
                                 z3="0.499737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.187345"
                                 y3="0.527072"
                                 z3="-0.72166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.791756"
                                 y3="2.16489"
                                 z3="0.788991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.003234"
                                 y3="-0.03632"
                                 z3="0.447048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.292140 0.000000 2.356918 2.734233 0.000000 4.240917 6.379806 3.761221 0.000000 2.433449 2.450573 2.477376 5.958658 0.000000 1.265782 3.049549 1.384483 4.437069 1.548958 0.000000 2.995057 3.943452 1.418875 2.447547 3.853967 2.519925 0.000000 3.763995 1.267595 2.958115 6.687247 1.530165 2.659259 4.342303 0.000000 4.394774 4.257840 2.430556 2.832694 4.873193 3.756907 1.421205 5.000939 0.000000 2.938145 5.212268 2.514129 1.364473 4.602153 3.074195 1.426517 5.399248 2.442860 0.000000 4.871866 2.428257 4.432381 8.106294 2.592402 3.950919 5.806332 1.515155 6.452394 6.806437 0.000000 5.367481 5.652816 3.719860 2.440011 6.195273 4.952511 2.440512 6.397512 1.407801 2.781883 7.841528 0.000000 5.263827 6.545535 4.201558 1.364576 6.614052 5.186502 2.783043 7.091435 2.429135 2.345485 8.539923 1.414577 0.000000 2.887663 2.933888 2.976101 6.337878 1.111841 2.149211 4.288582 2.134956 5.269721 5.007179 3.065003 6.572732 6.990035 0.000000 2.540318 3.312147 3.332785 6.514783 1.102790 2.145522 4.620385 2.179108 5.748568 5.155382 2.666222 7.018747 7.305582 1.765389 0.000000 3.223187 1.857522 1.037906 4.557243 2.514102 2.043804 2.110401 2.440561 2.582372 3.420873 3.926687 3.985166 4.757061 2.983193 3.503726 0.000000 4.911357 3.699187 2.649043 3.929470 4.846230 4.031251 2.187969 4.654860 1.096778 3.444159 6.049256 2.181464 3.432040 5.221327 5.804558 2.347247 0.000000 2.249581 5.461367 2.784262 2.100234 4.349690 2.816448 2.190804 5.392454 3.439834 1.091518 6.708007 3.873091 3.320920 4.740506 4.708395 3.807064 4.359719 0.000000 4.881311 3.075782 4.728057 8.200701 2.944640 4.132283 6.035759 2.153536 6.760086 6.913775 1.107739 8.100612 8.704966 3.658151 2.687954 4.364757 6.452314 6.738266 0.000000 5.815798 2.567491 5.030070 8.722868 3.520015 4.791460 6.348038 2.162363 6.785081 7.475867 1.100413 8.169373 9.010240 3.912470 3.741160 4.340694 6.219770 7.502965 1.797314 0.000000 5.090929 3.222358 4.986542 8.651705 2.779209 4.301592 6.400812 2.172756 7.153091 7.313027 1.105562 8.548243 9.178182 2.921639 2.664290 4.577860 6.802775 7.102310 1.775292 1.808641 0.000000 6.414064 6.204846 4.608686 3.421273 7.052436 5.909655 3.441128 7.087684 2.181081 3.875889 8.498803 1.094560 2.183525 7.412365 7.923455 4.694832 2.526962 4.966770 8.796747 8.708943 9.251420 0.000000 6.254713 7.614794 5.296737 2.092002 7.700582 6.255945 3.878004 8.183215 3.433156 3.317064 9.626834 2.191950 1.095634 8.064047 8.371573 5.840716 4.355902 4.186729 9.773757 10.083753 10.272838 2.535731 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9190338 0.3932843 0.3311593</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 25056 LenC2= 4443 LenP2D= 15265.</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= 150 RedAO= T EigKep= 1.54D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</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">-607.874800224753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.794036438843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080763785911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.054009119469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259972680626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.068678573464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014669453995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.125903934803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057225361339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.133290341686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007386406883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134052757912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000762416226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134105471317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052713405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134114548603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009077286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088065624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026482979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088007196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088221449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088258450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088265432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088266075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088266121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088266106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.134088266116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-608.134088266</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">6.058532831609e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.896860859322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.441535367202e+02</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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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=  11325 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">1.74181641e+00 1.39355786e+00 -1.85972288e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013895276 -0.069155292 -0.001578691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040382945 0.064083593 0.020422301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005647472 0.002626882 0.002161152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009968829 -0.005666489 0.001297390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012728965 -0.013639598 -0.011197814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004724766 0.065190239 0.001148181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015535654 -0.001829224 -0.004713801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034094403 -0.050234455 -0.020768564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003737186 0.002892840 -0.000465793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006503777 -0.012592571 -0.003669523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017705822 0.006581500 0.010582297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007512555 0.004221325 0.002388502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731925 -0.002953467 0.001052323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001550456 0.002507007 0.003550798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005004925 0.006573021 0.001814015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004261671 -0.008443082 -0.000469128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003299440 0.003925813 -0.000144949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004115550 0.009145521 0.002334305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001633301 -0.004852071 0.000387540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002617752 0.001375169 -0.000262292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023611 -0.003550776 -0.005180017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002959438 0.003321313 0.001176780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547649 0.000472800 0.000134991</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069155292</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017730778</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145590841131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599080998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008239867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145598863352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599118251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599122017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599122992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599123036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599123037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145599123040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-608.145599123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.052957703159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.880374899610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.362252854399e+02</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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.797244 -18.751197 -14.046870 -13.996674 -10.032647 -10.023226 -9.965372 -9.942361 -9.932001 -9.929495 -9.928616 -9.927527 -9.920156 -0.992840 -0.964143 -0.877318 -0.854020 -0.745944 -0.729996 -0.699876 -0.675963 -0.598659 -0.580877 -0.537013 -0.522896 -0.492095 -0.460191 -0.458620 -0.449256 -0.428379 -0.424294 -0.408888 -0.398256 -0.387207 -0.373061 -0.370583 -0.362011 -0.360323 -0.345363 -0.336347 -0.333973 -0.287654 -0.253150 -0.245664 -0.219541 -0.209906 -0.196008 -0.101925 -0.067057 -0.057948 -0.014323 0.060376 0.082164 0.084495 0.090457 0.102791 0.105242 0.114036 0.131480 0.133218 0.138458 0.147905 0.159098 0.174210 0.175181 0.190520 0.198560 0.204111 0.227982 0.235493 0.244972 0.252822 0.257484 0.265662 0.268215 0.278894 0.290677 0.307879 0.310428 0.322943 0.331178 0.344684 0.354372 0.356296 0.370887 0.379664 0.382711 0.389552 0.398693 0.403258 0.409369 0.428530 0.435018 0.452968 0.460150 0.483513 0.508650 0.545001 0.565080 0.573628 0.588870 0.611763 0.625283 0.631038 0.634900 0.660916 0.666507 0.709774 0.732055 0.779405 0.787787 0.804684 0.850200 0.859043 0.863786 0.892811 0.910119 0.929965 0.941382 0.959194 0.960454 0.991526 1.026162 1.033904 1.057270 1.083901 1.128505 1.182252 1.205123 1.241404 1.290330 1.320024 1.354317 1.414811 1.477404 1.598160 1.679464 22.307644 22.366375 22.449022 22.499186 22.581731 22.585620 22.608348 22.628693 22.706254 31.503119 31.523089 41.482240 41.543082</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117131 29.117269 22.043841 22.046568 15.957991 15.958207 15.956637 15.953964 15.955823 15.954577 15.954628 15.954845 15.955258 2.603391 2.485824 2.017200 1.963647 1.644045 1.673552 1.596214 1.584323 1.690382 1.526426 1.714792 1.641206 1.433285 1.230761 1.341410 1.330348 1.507959 1.608158 1.188616 1.365263 1.362593 1.634150 1.301368 1.490664 1.910817 1.642622 1.518281 1.492624 1.673267 1.302994 2.341607 2.362762 1.609875 1.930720 2.039124 1.763701 1.611310 1.938661 1.194992 1.429127 1.391498 1.806233 1.256483 1.291702 1.636259 1.272288 1.271729 1.076476 1.516090 1.415959 1.689051 1.625866 1.540200 1.570336 1.363351 1.496249 1.513297 1.410880 1.298067 1.469500 1.277521 1.328788 1.306442 1.239732 1.296026 1.519652 1.875561 1.400632 2.080292 1.755185 1.981175 2.203914 2.066663 2.415062 1.779630 2.139973 1.830102 2.357644 1.781715 1.999847 2.599614 2.957963 1.739857 2.971458 2.449932 2.295138 2.437789 2.832182 2.119518 2.387848 2.515531 2.237709 2.227739 2.229239 2.527289 2.444062 2.660059 2.585923 2.671577 2.641913 2.657637 3.042195 2.979316 2.727540 2.844580 2.906701 2.672271 2.714511 2.879404 2.813924 2.618013 2.670586 2.704758 2.619782 2.615177 2.588523 2.755818 2.722974 3.110886 2.930322 3.924528 3.611737 5.063430 5.133540 57.409542 57.413346 57.401507 57.408468 57.399768 57.382588 57.390864 57.393735 57.385273 80.072479 80.069003 105.846414 105.845127</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.052957703159D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1605.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 15:34:54 2018</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.207935 -0.208106 -0.471146 0.012043 -0.647701 0.199488 0.471084 0.279994 -0.362464 -0.434752 -0.794949 -0.151012 -0.369896 0.271333 0.263565 0.350087 0.244239 0.314027 0.255479 0.260694 0.251149 0.233007 0.241772</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="42">-10.02323 -9.96537 -9.94236 -9.93200 -9.92949 -9.92862 -9.92753 -9.92016 -0.99284 -0.96414 -0.87732 -0.85402 -0.74594 -0.73000 -0.69988 -0.67596 -0.59866 -0.58088 -0.53701 -0.52290 -0.49210 -0.46019 -0.45862 -0.44926 -0.42838 -0.42429 -0.40889 -0.39826 -0.38721 -0.37306 -0.37058 -0.36201 -0.36032 -0.34536 -0.33635 -0.33397 -0.28765 -0.25315 -0.24566 -0.21954 -0.20991 -0.19601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10192 -0.06706 -0.05795 -0.01432 0.06038 0.08216 0.08449 0.09046 0.10279 0.10524 0.11404 0.13148 0.13322 0.13846 0.14791 0.15910 0.17421 0.17518 0.19052 0.19856 0.20411 0.22798 0.23549 0.24497 0.25282 0.25748 0.26566 0.26821 0.27889 0.29068 0.30788 0.31043 0.32294 0.33118 0.34468 0.35437 0.35630 0.37089 0.37966 0.38271 0.38955 0.39869 0.40326 0.40937 0.42853 0.43502 0.45297 0.46015 0.48351 0.50865 0.54500 0.56508 0.57363 0.58887 0.61176 0.62528 0.63104 0.63490 0.66092 0.66651 0.70977 0.73206 0.77941 0.78779 0.80468 0.85020 0.85904 0.86379 0.89281 0.91012 0.92997 0.94138 0.95919 0.96045 0.99153 1.02616 1.03390 1.05727 1.08390 1.12851 1.18225 1.20512 1.24140 1.29033 1.32002 1.35432 1.41481 1.47740 1.59816 1.67946 22.30764 22.36637 22.44902 22.49919 22.58173 22.58562 22.60835 22.62869 22.70625 31.50312 31.52309 41.48224 41.54308</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13253 0.85917 0.97448 0.86276 1.29389 1.04324 1.03844 0.42218 0.23182 0.38362 1.13253 0.85918 0.97344 0.87777 1.22819 1.10428 1.03856 0.35993 0.30045 0.37742 1.15914 0.83107 0.82356 0.75791 0.97192 1.02541 1.12685 0.13857 0.17527 0.44368 1.15981 0.83029 0.89401 0.74643 0.98394 1.10375 0.82159 -0.00073 0.20110 0.26008 1.17421 0.81411 0.72515 0.69859 0.88721 0.90733 0.91329 0.15119 0.15399 0.19777 1.17454 0.81417 0.78831 0.26145 0.88159 0.84565 0.75297 0.08492 0.06234 0.15893 1.17439 0.81414 0.76685 0.29385 0.81558 0.94804 0.81232 -0.10583 -0.16328 0.17648 1.17474 0.81392 0.80033 0.33807 0.90357 0.82234 0.69156 -0.00231 0.04741 0.12434 1.17437 0.81413 0.75318 0.53346 0.92661 0.91357 0.77912 0.07672 0.15081 0.23008 1.17439 0.81410 0.76369 0.53473 0.86754 0.95051 0.77488 0.14796 0.18653 0.21456 1.17419 0.81430 0.72818 0.72024 0.86448 0.95210 0.92473 0.13011 0.24997 0.20441 1.17441 0.81414 0.75827 0.50318 0.91325 0.92751 0.77063 -0.02633 0.08158 0.23524 1.17442 0.81422 0.76648 0.50489 0.94732 0.86724 0.76996 0.15643 0.13648 0.21940 0.49686 0.22828 0.50401 0.22679 0.47066 0.17110 0.51387 0.24300 0.50751 0.17888 0.49971 0.24740 0.50457 0.23198 0.50375 0.25027 0.51353 0.25577 0.51601 0.24193</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.242130 -0.251757 -0.453388 -0.000278 -0.622838 0.175134 0.467459 0.286030 -0.352041 -0.428895 -0.762709 -0.151882 -0.356840 0.274864 0.269203 0.358242 0.243121 0.313616 0.252886 0.263453 0.245980 0.230708 0.242062</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">1.89819107e+00 1.45929937e+00 8.74909350e-02</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">4.8247 3.7092 0.2224</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0898</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.3251 -85.9924 -76.3556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.4897 -5.0456 -2.4210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2326 -12.4347 -2.7979 -9.4897 -5.0456 -2.4210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.5802 -7.8141 39.0868 -10.2842 24.0583 19.8146 11.1347 -6.6187 23.6990 -7.1966</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2956.3083 -693.0415 -201.3607 -210.1638 30.4739 -152.2296 -89.0058 101.7685 -85.9448 -719.6316 -598.4852 -153.1804 -20.0319 32.1906 -32.4378</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">-608.1455991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.7E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.973E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3250534,-9.2448784,-2.080175,-7.0553406,-3.7512897,-1.7999723</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8981911 1.4592994 0.0874909</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="0.77161353"
                        y3="-1.99690214"
                        z3="-0.94172028">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001992 0.000001802 0.000014218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084657 0.000125771 0.000046700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018059 0.000051086 0.000017295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000587 -0.000009086 0.000002623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000116249 0.000102241 0.000051879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000087178 -0.000089438 -0.000044935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009993 -0.000006261 -0.000026679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000059035 -0.000145899 -0.000064184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022149 -0.000000582 -0.000012290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009694 -0.000014277 -0.000004660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001304 -0.000014625 -0.000017012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023655 0.000009152 0.000014577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014740 -0.000009978 0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008524 -0.000005705 -0.000010903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013137 -0.000003968 -0.000019687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009138 -0.000032540 0.000022138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000537 0.000010029 0.000001941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003669 0.000009450 -0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002227 0.000006125 0.000020019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007778 0.000012512 0.000010004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005514 -0.000001807 0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005025 0.000007503 -0.000001690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000235 -0.000001507 -0.000002284</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.3678493"
                        y3="1.84529673"
                        z3="0.11279772"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.22141203"
                        y3="0.22586355"
                        z3="-0.383462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.28786205"
                        y3="-1.09871471"
                        z3="-0.10548091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56047258"
                        y3="-0.34731544"
                        z3="-0.96454088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09181113"
                        y3="-0.78811803"
                        z3="-0.74545728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17681007"
                        y3="0.13867317"
                        z3="-0.15856715"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.10441656"
                        y3="0.86307189"
                        z3="-0.20264002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8551314"
                        y3="1.31902547"
                        z3="0.24944327"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.94145281"
                        y3="-1.0544177"
                        z3="-0.32229319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.57875065"
                        y3="0.8416824"
                        z3="0.14603857"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2441523"
                        y3="1.27118637"
                        z3="0.47357979"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.92275847"
                        y3="0.04450922"
                        z3="0.28440767"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.66488705"
                        y3="-0.11763767"
                        z3="-2.04737788"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.18991302"
                        y3="-1.2349278"
                        z3="-0.78539153"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.67972876"
                        y3="1.14085962"
                        z3="-0.21032338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.29840119"
                        y3="2.25378947"
                        z3="0.38797378"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.45609695"
                        y3="-1.98269429"
                        z3="-0.62912243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75688139"
                        y3="0.09633543"
                        z3="0.94592163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9059756"
                        y3="1.83099001"
                        z3="0.4997369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.18734521"
                        y3="0.527072"
                        z3="-0.72166013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.79175613"
                        y3="2.16489034"
                        z3="0.78899057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.00323444"
                        y3="-0.03631992"
                        z3="0.44704817"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268277</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N2O2)]</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="0.77161"
                        y3="-1.9969"
                        z3="-0.94172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.36785"
                        y3="1.8453"
                        z3="0.1128"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.22141"
                        y3="0.22586"
                        z3="-0.38346"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.28786"
                        y3="-1.09872"
                        z3="-0.10548"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56047"
                        y3="-0.34732"
                        z3="-0.96454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09181"
                        y3="-0.78812"
                        z3="-0.74546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17681"
                        y3="0.13867"
                        z3="-0.15857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.10442"
                        y3="0.86307"
                        z3="-0.20264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85513"
                        y3="1.31903"
                        z3="0.24944"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.94145"
                        y3="-1.05442"
                        z3="-0.32229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.57875"
                        y3="0.84168"
                        z3="0.14604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.24415"
                        y3="1.27119"
                        z3="0.47358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.92276"
                        y3="0.04451"
                        z3="0.28441"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.66489"
                        y3="-0.11764"
                        z3="-2.04738"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.18991"
                        y3="-1.23493"
                        z3="-0.78539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.67973"
                        y3="1.14086"
                        z3="-0.21032"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2984"
                        y3="2.25379"
                        z3="0.38797"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4561"
                        y3="-1.98269"
                        z3="-0.62912"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75688"
                        y3="0.09634"
                        z3="0.94592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.90598"
                        y3="1.83099"
                        z3="0.49974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.18734"
                        y3="0.52707"
                        z3="-0.72166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.79176"
                        y3="2.16489"
                        z3="0.78899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.00323"
                        y3="-0.03632"
                        z3="0.44705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24138.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=000268277-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">000268277</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 0.000055 0.045505 0.013638</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.362760e-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">730.7082430305</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="0.771614"
                                 y3="-1.996902"
                                 z3="-0.94172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.367849"
                                 y3="1.845297"
                                 z3="0.112798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.221412"
                                 y3="0.225864"
                                 z3="-0.383462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.287862"
                                 y3="-1.098715"
                                 z3="-0.105481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.560473"
                                 y3="-0.347315"
                                 z3="-0.964541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.091811"
                                 y3="-0.788118"
                                 z3="-0.745457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.17681"
                                 y3="0.138673"
                                 z3="-0.158567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.104417"
                                 y3="0.863072"
                                 z3="-0.20264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.855131"
                                 y3="1.319025"
                                 z3="0.249443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.941453"
                                 y3="-1.054418"
                                 z3="-0.322293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.578751"
                                 y3="0.841682"
                                 z3="0.146039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.244152"
                                 y3="1.271186"
                                 z3="0.47358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.922758"
                                 y3="0.044509"
                                 z3="0.284408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.664887"
                                 y3="-0.117638"
                                 z3="-2.047378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.189913"
                                 y3="-1.234928"
                                 z3="-0.785392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.679729"
                                 y3="1.14086"
                                 z3="-0.210323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.298401"
                                 y3="2.253789"
                                 z3="0.387974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.456097"
                                 y3="-1.982694"
                                 z3="-0.629122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.756881"
                                 y3="0.096335"
                                 z3="0.945922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.905976"
                                 y3="1.83099"
                                 z3="0.499737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.187345"
                                 y3="0.527072"
                                 z3="-0.72166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.791756"
                                 y3="2.16489"
                                 z3="0.788991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.003234"
                                 y3="-0.03632"
                                 z3="0.447048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.292140 0.000000 2.356918 2.734233 0.000000 4.240917 6.379806 3.761221 0.000000 2.433449 2.450574 2.477376 5.958658 0.000000 1.265782 3.049549 1.384483 4.437068 1.548959 0.000000 2.995057 3.943452 1.418874 2.447547 3.853967 2.519925 0.000000 3.763995 1.267596 2.958116 6.687247 1.530165 2.659260 4.342304 0.000000 4.394773 4.257839 2.430556 2.832694 4.873192 3.756906 1.421205 5.000939 0.000000 2.938145 5.212268 2.514130 1.364473 4.602153 3.074195 1.426517 5.399249 2.442860 0.000000 4.871865 2.428258 4.432382 8.106294 2.592402 3.950919 5.806332 1.515155 6.452394 6.806437 0.000000 5.367481 5.652815 3.719859 2.440011 6.195273 4.952510 2.440512 6.397512 1.407802 2.781883 7.841528 0.000000 5.263827 6.545535 4.201557 1.364576 6.614052 5.186501 2.783042 7.091435 2.429135 2.345484 8.539923 1.414577 0.000000 2.887663 2.933889 2.976102 6.337878 1.111841 2.149211 4.288582 2.134956 5.269720 5.007179 3.065004 6.572732 6.990035 0.000000 2.540317 3.312147 3.332785 6.514783 1.102790 2.145522 4.620385 2.179108 5.748568 5.155382 2.666223 7.018747 7.305581 1.765389 0.000000 3.223187 1.857522 1.037906 4.557243 2.514102 2.043804 2.110402 2.440561 2.582372 3.420874 3.926687 3.985166 4.757061 2.983193 3.503726 0.000000 4.911356 3.699186 2.649042 3.929470 4.846230 4.031250 2.187969 4.654860 1.096778 3.444159 6.049256 2.181464 3.432039 5.221327 5.804558 2.347247 0.000000 2.249581 5.461366 2.784262 2.100234 4.349690 2.816448 2.190804 5.392454 3.439833 1.091518 6.708008 3.873090 3.320919 4.740506 4.708395 3.807064 4.359718 0.000000 4.881310 3.075782 4.728057 8.200700 2.944640 4.132282 6.035758 2.153536 6.760086 6.913775 1.107739 8.100612 8.704965 3.658151 2.687954 4.364757 6.452314 6.738265 0.000000 5.815798 2.567492 5.030071 8.722869 3.520015 4.791460 6.348038 2.162363 6.785081 7.475868 1.100413 8.169373 9.010240 3.912471 3.741161 4.340694 6.219770 7.502965 1.797314 0.000000 5.090928 3.222359 4.986541 8.651705 2.779209 4.301592 6.400812 2.172756 7.153090 7.313027 1.105562 8.548242 9.178182 2.921639 2.664290 4.577860 6.802774 7.102310 1.775292 1.808641 0.000000 6.414064 6.204846 4.608686 3.421273 7.052437 5.909654 3.441128 7.087684 2.181081 3.875889 8.498803 1.094560 2.183525 7.412365 7.923455 4.694832 2.526962 4.966770 8.796746 8.708944 9.251420 0.000000 6.254712 7.614793 5.296736 2.092002 7.700582 6.255945 3.878004 8.183215 3.433156 3.317064 9.626834 2.191950 1.095634 8.064047 8.371573 5.840716 4.355901 4.186728 9.773757 10.083753 10.272837 2.535731 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N2O2</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="-0.554818"
                                 y3="2.27423"
                                 z3="0.050531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.381334"
                                 y3="-1.607468"
                                 z3="-0.08631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147964"
                                 y3="-0.034023"
                                 z3="-0.197464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.464316"
                                 y3="0.930455"
                                 z3="0.212417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.465284"
                                 y3="0.825655"
                                 z3="-0.36591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.956325"
                                 y3="1.088221"
                                 z3="-0.134882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.263616"
                                 y3="-0.102503"
                                 z3="-0.07114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.056243"
                                 y3="-0.537861"
                                 z3="-0.001222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.870538"
                                 y3="-1.386281"
                                 z3="-0.129295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.108128"
                                 y3="1.033824"
                                 z3="0.103539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.501273"
                                 y3="-0.553788"
                                 z3="0.454111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.269843"
                                 y3="-1.49106"
                                 z3="-0.015833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.029854"
                                 y3="-0.309987"
                                 z3="0.152915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.650975"
                                 y3="0.975206"
                                 z3="-1.451886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.011811"
                                 y3="1.635885"
                                 z3="0.144954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.665343"
                                 y3="-0.92825"
                                 z3="-0.297086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.251634"
                                 y3="-2.282277"
                                 z3="-0.259951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.679519"
                                 y3="2.036159"
                                 z3="0.158576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.573173"
                                 y3="-0.108409"
                                 z3="1.465819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.883349"
                                 y3="-1.585138"
                                 z3="0.489396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.133527"
                                 y3="0.063988"
                                 z3="-0.209873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.763607"
                                 y3="-2.467074"
                                 z3="-0.056532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.121046"
                                 y3="-0.346532"
                                 z3="0.24445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9190339 0.3932843 0.3311593</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= 4851 NPrTT= 25056 LenC2= 4443 LenP2D= 15265.</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= 150 RedAO= T EigKep= 1.54D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</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">-607.883871368272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.676296332603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.207575035670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.004286684060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327990351457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.019490046469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015203362409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.132947343400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113457296931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.144110932942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011163589543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145344937703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001234004761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145527285689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182347986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145566845882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039560193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145568274066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001428183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622394994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054120928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622167602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622628945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622665322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622697134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622699071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622699139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622699151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.145622699143</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">-608.145622699</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">6.052956895284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.880374827661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.362252724028e+02</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=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   939524096 MDV=   875302478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302478 LenY=   875279537</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=  11325 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523712 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=65861807.</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= 11325 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.11D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.10D+02 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.72D-01 7.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.41D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 5.21D-08 2.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 6.08D-12 3.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.01D-15 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 336 with 72 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 118.85 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">177.041 -12.370 120.879 2.212 2.613 58.637</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.941 -30.465 282.367 8.574 13.709 91.506</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">PT834.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 15:38:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.79725 -18.75120 -14.04686 -13.99667 -10.03265 -10.02323 -9.96537 -9.94237 -9.93200 -9.92949 -9.92862 -9.92753 -9.92015 -0.99284 -0.96414 -0.87732 -0.85402 -0.74594 -0.73000 -0.69987 -0.67596 -0.59866 -0.58088 -0.53701 -0.52290 -0.49210 -0.46019 -0.45862 -0.44926 -0.42838 -0.42429 -0.40889 -0.39826 -0.38720 -0.37306 -0.37058 -0.36201 -0.36032 -0.34536 -0.33635 -0.33397 -0.28765 -0.25315 -0.24566 -0.21954 -0.20991 -0.19601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10193 -0.06706 -0.05795 -0.01433 0.06037 0.08215 0.08449 0.09046 0.10279 0.10524 0.11403 0.13147 0.13321 0.13846 0.14791 0.15909 0.17421 0.17518 0.19051 0.19856 0.20411 0.22799 0.23548 0.24496 0.25279 0.25751 0.26565 0.26820 0.27889 0.29069 0.30780 0.31045 0.32297 0.33117 0.34469 0.35439 0.35630 0.37088 0.37966 0.38275 0.38955 0.39872 0.40326 0.40937 0.42851 0.43501 0.45298 0.46016 0.48352 0.50865 0.54499 0.56509 0.57363 0.58887 0.61178 0.62527 0.63104 0.63489 0.66093 0.66650 0.70977 0.73207 0.77944 0.78776 0.80470 0.85020 0.85902 0.86378 0.89281 0.91011 0.92996 0.94137 0.95919 0.96043 0.99151 1.02618 1.03389 1.05727 1.08390 1.12850 1.18223 1.20511 1.24141 1.29032 1.32002 1.35434 1.41481 1.47743 1.59817 1.67945 22.30764 22.36637 22.44902 22.49919 22.58173 22.58562 22.60833 22.62869 22.70626 31.50313 31.52309 41.48223 41.54308</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.242088 -0.251732 -0.453300 -0.000324 -0.622932 0.174954 0.467542 0.285994 -0.352068 -0.428876 -0.762728 -0.151942 -0.356803 0.274913 0.269243 0.358233 0.243167 0.313630 0.252887 0.263456 0.245988 0.230715 0.242072</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.242088 -0.251732 -0.095067 -0.000324 -0.078776 0.174954 0.467542 0.285994 -0.108901 -0.115246 -0.000397 0.078773 -0.114731</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">-1.99787152e+00 -1.30011580e+00 -2.41384226e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77041497e+02 -1.23698332e+01 1.20878745e+02 2.21184958e+00 2.61268681e+00 5.86374132e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8947 -5.8007 -0.0003 0.0003 0.0005 10.1001 27.6792 55.6397 69.4901</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">27.6288 55.6276 69.4869 100.0437 110.5711 143.0261 211.2512 252.7959 281.1831 331.3204 378.8572 404.4941 447.1792 507.4439 520.0047 566.5349 592.6539 611.8159 705.0452 717.2604 808.5549 817.6368 825.2877 879.1958 895.0853 917.1161 930.8142 948.8413 974.7799 979.7934 997.1084 1024.6086 1032.0898 1120.9412 1164.1529 1179.9448 1195.9891 1213.6038 1271.3594 1309.2323 1318.8046 1333.0246 1374.2558 1412.7743 1416.3778 1439.7240 1451.6337 1460.4746 1528.8066 1579.4135 1589.5197 1605.5998 1646.6991 2972.7944 2983.1391 3065.8561 3080.6168 3124.8543 3128.7328 3136.0106 3164.7445 3190.4245 3268.5354</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.2724 4.7620 3.2857 6.1757 3.6438 1.2108 6.9495 3.9353 3.7437 6.5047 4.1983 3.2680 2.5250 3.7811 4.5990 4.1124 4.4556 7.1087 5.4972 1.9575 1.7128 2.0288 4.8351 2.0784 1.4344 1.3421 4.2164 1.4395 1.3833 1.9233 3.9394 1.8401 2.7296 1.5483 1.7067 1.6210 1.3674 3.0155 2.5214 2.5268 3.2919 1.2858 1.2464 1.5183 1.4090 1.0754 1.0572 2.3936 3.1012 3.1512 5.3775 7.1691 3.2645 1.0672 1.0390 1.0950 1.0908 1.0890 1.1004 1.0907 1.0996 1.0938 1.0811</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0015 0.0087 0.0093 0.0364 0.0262 0.0146 0.1827 0.1482 0.1744 0.4207 0.3550 0.3150 0.2975 0.5736 0.7327 0.7777 0.9221 1.5678 1.6100 0.5933 0.6598 0.7991 1.9403 0.9466 0.6771 0.6651 2.1524 0.7636 0.7744 1.0878 2.3076 1.1382 1.7131 1.1462 1.3628 1.3297 1.1524 2.6168 2.4012 2.5519 3.3734 1.3462 1.3869 1.7855 1.6654 1.3134 1.3126 3.0081 4.2705 4.6315 8.0051 10.8890 5.2155 5.5569 5.4476 6.0640 6.0992 6.2654 6.3465 6.3201 6.4890 6.5596 6.8049</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000017308 -0.000004174 0.000004251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001639 0.000004113 -0.000008483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001948 0.000001947 -0.000003461</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.367849"
                        y3="1.845297"
                        z3="0.112798"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.221412"
                        y3="0.225864"
                        z3="-0.383462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.287862"
                        y3="-1.098715"
                        z3="-0.105481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.560473"
                        y3="-0.347315"
                        z3="-0.964541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.091811"
                        y3="-0.788118"
                        z3="-0.745457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17681"
                        y3="0.138673"
                        z3="-0.158567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.104417"
                        y3="0.863072"
                        z3="-0.20264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.855131"
                        y3="1.319025"
                        z3="0.249443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.941453"
                        y3="-1.054418"
                        z3="-0.322293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.578751"
                        y3="0.841682"
                        z3="0.146039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.244152"
                        y3="1.271186"
                        z3="0.47358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.922758"
                        y3="0.044509"
                        z3="0.284408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.664887"
                        y3="-0.117638"
                        z3="-2.047378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.189913"
                        y3="-1.234928"
                        z3="-0.785392"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.679729"
                        y3="1.14086"
                        z3="-0.210323"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.298401"
                        y3="2.253789"
                        z3="0.387974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.456097"
                        y3="-1.982694"
                        z3="-0.629122"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.756881"
                        y3="0.096335"
                        z3="0.945922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.905976"
                        y3="1.83099"
                        z3="0.499737"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.187345"
                        y3="0.527072"
                        z3="-0.72166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.791756"
                        y3="2.16489"
                        z3="0.788991"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.003234"
                        y3="-0.03632"
                        z3="0.447048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6,11H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,13,5,10,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s1s3s5;s3;s2s5;s7;s4s7;s8;s9;s4s12;s5;s5;s3;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
