<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6352"
                        y3="-2.29456"
                        z3="0.05383"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.51696"
                        y3="2.44462"
                        z3="-0.01322"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.32537"
                        y3="-0.05744"
                        z3="-0.01276"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42692"
                        y3="-1.26314"
                        z3="-0.44501"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57435"
                        y3="1.25297"
                        z3="-0.10808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.76993"
                        y3="-0.26164"
                        z3="1.44903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.55846"
                        y3="-0.02372"
                        z3="-0.93347"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00264"
                        y3="-1.08546"
                        z3="-0.05118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.76834"
                        y3="1.28641"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.60929"
                        y3="0.10712"
                        z3="0.13671"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.46702"
                        y3="-1.38605"
                        z3="-1.55016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83201"
                        y3="-2.20981"
                        z3="-0.03363"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.18178"
                        y3="2.13839"
                        z3="-0.21626"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.36753"
                        y3="0.58591"
                        z3="1.80094"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.37305"
                        y3="-1.16507"
                        z3="1.57188"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90346"
                        y3="-0.34113"
                        z3="2.11514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2710"
                        y3="0.74366"
                        z3="-0.6115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.27921"
                        y3="0.20973"
                        z3="-1.96667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.09112"
                        y3="-0.97937"
                        z3="-0.93557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.65451"
                        y3="0.25204"
                        z3="0.37663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.59582"
                        y3="-2.20428"
                        z3="0.2834"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.95032"
                        y3="3.24881"
                        z3="-0.09936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C8H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/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-21393.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=000220834.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000220834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 21 9 22 4 5 6 7 8 11 12 9 13 14 15 16 17 18 19 10 10 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3686 0.9918 1.3792 0.9875 1.5645 1.5134 1.5415 1.5393 1.4934 1.1127 1.1088 1.3474 1.0792 1.0951 1.0932 1.0958 1.0956 1.0954 1.0941 1.3511 1.4549 1.0822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 9 4 4 4 5 5 6 3 3 3 8 8 11 3 3 9 3 3 3 14 14 15 3 3 3 17 17 18 1 1 4 2 2 5 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">21 22 5 6 7 6 7 7 8 11 12 11 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 5 10 10 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">112.6444 111.916 111.4023 108.997 108.1593 108.5148 109.9319 109.822 112.6537 109.8058 110.2216 108.0325 110.6983 105.1306 120.7278 115.9387 123.2672 111.0742 112.0341 110.9785 107.6027 106.9959 107.9378 111.1355 111.3844 111.8409 107.0808 107.2015 107.9655 110.9499 124.1657 124.8534 124.1243 111.583 124.2919 116.2844 125.6407 118.0749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">21 21 22 22 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 11 11 12 12 3 3 13 13 1 1 4 4 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">4 10 5 10 8 11 12 8 11 12 8 11 12 9 13 9 13 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 1 10 2 10 2 10 9 20 9 20 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">177.977 -0.0799 0.732 -179.5789 35.2119 -85.2411 159.3985 -84.5006 155.0465 39.686 156.1359 35.683 -79.6775 -26.3005 156.5668 93.6972 -83.4355 -146.1816 36.6857 177.6038 -62.0259 58.7059 56.118 176.4883 -62.7799 -64.0716 56.2986 177.0305 174.4403 -66.2478 54.6702 -63.7262 55.5856 176.5036 55.599 174.9109 -64.1711 156.0005 -25.9588 -82.5334 95.5074 32.0771 -149.8822 -176.8069 3.5429 0.109 -179.5411 -179.211 0.8246 3.0004 -176.9639 -169.8811 10.0861 9.8075 -170.2254</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3473 LenP2D= 12529.</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= 124 RedAO= T EigKep= 9.83D-04 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 6 out of a maximum of 125</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="60">0.00232 0.00286 0.00328 0.01120 0.01357 0.01735 0.01932 0.02019 0.02065 0.02100 0.02343 0.03900 0.04707 0.04974 0.05419 0.05444 0.05459 0.05494 0.05522 0.07161 0.09360 0.09877 0.13358 0.14808 0.15894 0.15990 0.15999 0.16000 0.16000 0.16004 0.16028 0.16053 0.16181 0.16889 0.21999 0.24270 0.24897 0.25177 0.25616 0.28360 0.28635 0.30244 0.32045 0.32340 0.32782 0.34162 0.34186 0.34211 0.34311 0.34409 0.34897 0.35705 0.36091 0.38045 0.47015 0.49433 0.50006 0.50244 0.52371 0.56085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25252141D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060967 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000104 0.00000100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.65009 1.87355 2.67172 1.87066 2.94885 2.89871 2.94764 2.92921 2.85561 2.09939 2.08943 2.58624 2.07629 2.08861 2.09341 2.08786 2.09057 2.08907 2.09072 2.58316 2.77062 2.07070 1.93580 1.92057 1.91725 1.91553 1.89945 1.90200 1.92399 1.90559 1.97117 1.91090 1.92292 1.88049 1.90798 1.86705 2.09814 2.06118 2.11936 1.92810 1.93458 1.93451 1.88899 1.88430 1.89182 1.93294 1.93763 1.93498 1.88487 1.88062 1.89085 1.97342 2.18119 2.12725 2.18086 1.96129 2.14101 2.06329 2.15582 2.06390 3.07002 -0.01678 0.03285 -3.10068 0.74256 -1.35277 2.88170 -1.34834 2.83952 0.79080 2.85047 0.75514 -1.29358 -0.55221 2.68978 1.54691 -1.49429 -2.64525 0.59674 3.10001 -1.08941 1.01215 0.99983 3.09360 -1.08803 -1.10256 0.99121 3.09277 3.11544 -1.07396 1.02872 -1.06399 1.02980 3.13248 1.02487 3.11866 -1.06185 2.65936 -0.53510 -1.51114 1.57758 0.51191 -2.68256 -3.05059 0.08214 -0.01280 3.11993 3.12894 0.00800 0.04671 -3.07422 -2.94485 0.17720 0.20460 -2.95654</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">-0.00011 -0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00003 0.00008 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00020 -0.00006 -0.00016 -0.00008 0.00013 0.00004 -0.00005 -0.00003 -0.00004 0.00005 -0.00005 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00006 0.00005 -0.00005 0.00014 0.00008 -0.00007 0.00005 -0.00005 0.00013 -0.00008 0.00002 0.00005 -0.00018 0.00012 0.00006 0.00000 -0.00005 0.00009 -0.00012 0.00009 0.00001 0.00005 0.00008 -0.00005 -0.00006 -0.00004 0.00005 0.00005 0.00007 -0.00008 -0.00004 -0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00011 0.00012 -0.00001 0.00016 0.00009 0.00010 0.00035 -0.00011 -0.00010 0.00001 -0.00026 -0.00024 -0.00014 -0.00028 -0.00026 -0.00016 0.00048 -0.00019 0.00058 -0.00009 0.00064 -0.00003 -0.00053 -0.00055 -0.00052 -0.00056 -0.00058 -0.00055 -0.00056 -0.00058 -0.00054 0.00010 0.00007 0.00008 -0.00006 -0.00009 -0.00008 0.00007 0.00003 0.00004 -0.00030 -0.00024 -0.00046 -0.00039 -0.00049 -0.00042 -0.00025 -0.00053 0.00043 0.00015 0.00026 -0.00001 0.00019 -0.00008 -0.00004 0.00022 0.00020 0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00013 0.00001 -0.00007 0.00006 -0.00009 -0.00002 -0.00028 -0.00004 0.00009 -0.00007 0.00006 -0.00009 0.00015 0.00004 0.00008 0.00005 0.00005 0.00000 0.00009 0.00000 0.00016 0.00008 0.00025 0.00026 -0.00021 0.00006 -0.00009 0.00008 0.00001 0.00016 -0.00002 -0.00019 0.00001 0.00018 -0.00012 0.00016 0.00010 -0.00010 -0.00006 0.00015 0.00004 -0.00009 0.00000 -0.00009 -0.00001 -0.00002 -0.00009 0.00000 0.00007 0.00000 0.00004 0.00009 0.00015 -0.00023 0.00008 0.00016 -0.00024 0.00015 0.00001 -0.00016 0.00052 0.00034 0.00051 0.00032 0.00064 0.00056 0.00048 0.00064 0.00056 0.00047 0.00047 0.00039 0.00030 -0.00057 0.00010 -0.00058 0.00009 -0.00033 0.00034 -0.00092 -0.00079 -0.00084 -0.00075 -0.00062 -0.00067 -0.00090 -0.00078 -0.00083 0.00040 0.00042 0.00041 0.00009 0.00011 0.00010 0.00029 0.00031 0.00030 -0.00053 -0.00034 -0.00065 -0.00047 -0.00044 -0.00025 -0.00002 0.00020 -0.00071 -0.00050 0.00008 -0.00007 -0.00013 -0.00027 0.00038 0.00053 0.00019 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00032 -0.00005 -0.00023 -0.00002 0.00004 0.00002 -0.00033 -0.00006 0.00005 -0.00002 0.00001 -0.00007 0.00010 0.00007 0.00006 0.00007 0.00007 0.00003 0.00008 0.00006 0.00021 0.00003 0.00039 0.00034 -0.00028 0.00011 -0.00015 0.00020 -0.00006 0.00017 0.00004 -0.00037 0.00012 0.00023 -0.00012 0.00010 0.00020 -0.00023 0.00003 0.00016 0.00009 -0.00001 -0.00004 -0.00015 -0.00006 0.00003 -0.00004 0.00007 -0.00001 -0.00004 -0.00002 0.00006 0.00016 -0.00021 0.00005 0.00013 -0.00018 0.00005 0.00014 -0.00018 0.00068 0.00044 0.00061 0.00066 0.00053 0.00046 0.00049 0.00038 0.00031 0.00034 0.00019 0.00012 0.00015 -0.00009 -0.00009 0.00001 0.00001 0.00031 0.00031 -0.00145 -0.00134 -0.00136 -0.00131 -0.00120 -0.00122 -0.00146 -0.00135 -0.00137 0.00051 0.00049 0.00049 0.00003 0.00002 0.00002 0.00036 0.00034 0.00034 -0.00083 -0.00058 -0.00111 -0.00086 -0.00093 -0.00068 -0.00027 -0.00033 -0.00029 -0.00035 0.00034 -0.00008 0.00007 -0.00036 0.00034 0.00074 0.00039 0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.64976 1.87350 2.67149 1.87064 2.94889 2.89873 2.94731 2.92915 2.85566 2.09938 2.08944 2.58617 2.07639 2.08868 2.09348 2.08793 2.09065 2.08910 2.09080 2.58322 2.77083 2.07073 1.93619 1.92091 1.91697 1.91564 1.89930 1.90221 1.92393 1.90576 1.97121 1.91053 1.92304 1.88072 1.90786 1.86715 2.09834 2.06095 2.11939 1.92826 1.93467 1.93450 1.88894 1.88415 1.89176 1.93297 1.93759 1.93505 1.88486 1.88058 1.89083 1.97348 2.18135 2.12704 2.18092 1.96142 2.14082 2.06334 2.15595 2.06372 3.07070 -0.01635 0.03345 -3.10002 0.74309 -1.35231 2.88218 -1.34796 2.83983 0.79114 2.85065 0.75526 -1.29343 -0.55229 2.68969 1.54692 -1.49428 -2.64493 0.59705 3.09855 -1.09075 1.01079 0.99852 3.09240 -1.08924 -1.10402 0.98986 3.09140 3.11594 -1.07347 1.02921 -1.06396 1.02981 3.13249 1.02523 3.11900 -1.06151 2.65854 -0.53568 -1.51224 1.57673 0.51098 -2.68323 -3.05086 0.08181 -0.01309 3.11959 3.12928 0.00792 0.04678 -3.07458 -2.94451 0.17794 0.20499 -2.95575</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">0.000106 0.000023 0.003116 0.000610</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">-1.928272e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 21 9 22 4 5 6 7 8 11 12 9 13 14 15 16 17 18 19 10 10 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4024 0.9914 1.4138 0.9899 1.5605 1.5339 1.5598 1.5501 1.5111 1.1109 1.1057 1.3686 1.0987 1.1052 1.1078 1.1048 1.1063 1.1055 1.1064 1.3669 1.4662 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 9 4 4 4 5 5 6 3 3 3 8 8 11 3 3 9 3 3 3 14 14 15 3 3 3 17 17 18 1 1 4 2 2 5 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">21 22 5 6 7 6 7 7 8 11 12 11 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 5 10 10 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">110.9131 110.0405 109.8502 109.7516 108.8306 108.9768 110.2366 109.182 112.9395 109.4865 110.1751 107.7443 109.3193 106.9739 120.2145 118.0971 121.4303 110.4719 110.8432 110.8392 108.2309 107.9624 108.3934 110.7494 111.0179 110.8662 107.9951 107.7516 108.3376 113.0687 124.9727 121.8822 124.9541 112.3734 122.6708 118.218 123.5192 118.2526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">21 21 22 22 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 11 11 12 12 3 3 13 13 1 1 4 4 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">4 10 5 10 8 11 12 8 11 12 8 11 12 9 13 9 13 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 1 10 2 10 2 10 9 20 9 20 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">175.8991 -0.9616 1.8819 -177.656 42.5455 -77.5081 165.1091 -77.2539 162.6924 45.3096 163.3198 43.2662 -74.1166 -31.6391 154.1129 88.6313 -85.6166 -151.5614 34.1907 177.6174 -62.4185 57.9919 57.2862 177.2503 -62.3393 -63.1719 56.7922 177.2026 178.5013 -61.5334 58.9412 -60.9622 59.003 179.4776 58.7208 178.686 -60.8394 152.3704 -30.659 -86.5817 90.3889 29.3302 -153.6992 -174.7861 4.7064 -0.7335 178.7589 179.2748 0.4582 2.6766 -176.14 -168.7273 10.1527 11.7226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.635196"
                                 y3="-2.29456"
                                 z3="0.053833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.516959"
                                 y3="2.444622"
                                 z3="-0.013218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.325369"
                                 y3="-0.057436"
                                 z3="-0.012764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.42692"
                                 y3="-1.26314"
                                 z3="-0.445005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.574349"
                                 y3="1.252973"
                                 z3="-0.108081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.769925"
                                 y3="-0.261637"
                                 z3="1.449034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.558456"
                                 y3="-0.023717"
                                 z3="-0.933473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.002639"
                                 y3="-1.085458"
                                 z3="-0.051184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.768343"
                                 y3="1.286405"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.609291"
                                 y3="0.107121"
                                 z3="0.136706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.467018"
                                 y3="-1.386045"
                                 z3="-1.550155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.832006"
                                 y3="-2.209806"
                                 z3="-0.033628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.181778"
                                 y3="2.13839"
                                 z3="-0.216255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.367527"
                                 y3="0.585906"
                                 z3="1.800935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.373045"
                                 y3="-1.165067"
                                 z3="1.571884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.903457"
                                 y3="-0.341132"
                                 z3="2.11514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.271001"
                                 y3="0.743656"
                                 z3="-0.611497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.279213"
                                 y3="0.209731"
                                 z3="-1.966668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.091117"
                                 y3="-0.979371"
                                 z3="-0.935574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.654511"
                                 y3="0.252035"
                                 z3="0.376632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.595822"
                                 y3="-2.204282"
                                 z3="0.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.950322"
                                 y3="3.248813"
                                 z3="-0.099356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/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">1.4901720 1.3119903 0.8264651</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.03295 0.03277 0.04433 0.06526 0.09002 0.11441 0.11990 0.13316 0.13958 0.15079 0.15900 0.16587 0.17113 0.17797 0.19878 0.20350 0.20957 0.21469 0.22541 0.23200 0.24394 0.27428 0.27852 0.29811 0.30351 0.30901 0.33526 0.34398 0.35983 0.36539 0.36879 0.37642 0.39995 0.41520 0.41998 0.43222 0.44332 0.46168 0.48080 0.50362 0.52320 0.53492 0.53894 0.57050 0.60195 0.62424 0.64867 0.66855 0.70107 0.71367 0.73495 0.74978 0.77428 0.85234 0.85804 0.87508 0.94016 0.96390 0.97756 0.98127 1.02573 1.04739 1.06695 1.07692 1.09921 1.12384 1.13897 1.16887 1.18545 1.26651 1.27968 1.29546 1.35410 1.45211 1.69215 1.75098 22.35011 22.52080 22.56591 22.64979 22.67265 22.68698 22.70120 22.77448 41.50967 41.54062</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.13227 0.85946 0.94767 0.89008 1.04815 1.13569 1.28754 0.24328 0.37149 0.50401 1.13226 0.85948 0.94524 0.89272 1.17456 0.98275 1.31545 0.41195 0.20115 0.53348 1.17436 0.81405 0.72868 0.48403 0.86425 0.85033 0.86276 -0.02572 -0.02375 -0.05005 1.17425 0.81411 0.72428 0.67208 0.85799 0.90574 0.92176 0.08563 0.17103 0.22150 1.17422 0.81413 0.72941 0.51109 0.90303 0.89160 0.86678 0.07406 0.18208 0.32489 1.17425 0.81422 0.72758 0.68821 0.92164 0.92004 0.87373 0.24041 0.23213 0.14351 1.17425 0.81424 0.72724 0.70883 0.88938 0.92347 0.90501 0.17844 0.23026 0.20930 1.17448 0.81397 0.77946 0.28390 0.89404 0.82854 0.79796 -0.05770 -0.02477 0.18034 1.17444 0.81400 0.77629 0.28966 0.93157 0.79492 0.81962 -0.06966 -0.04399 0.18660 1.17419 0.81413 0.73369 0.55996 0.92242 0.89721 0.86873 0.19106 0.12830 0.28966 0.50767 0.25070 0.50770 0.25616 0.51998 0.25071 0.51554 0.26739 0.51693 0.27264 0.51436 0.25091 0.51570 0.27334 0.51477 0.25751 0.51624 0.26803 0.51286 0.23011 0.48156 0.16260 0.48508 0.16501</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3004 0.4012 0.0972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5106</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.7400 -57.1752 -62.8482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4292 1.8869 -0.9880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8478 1.4126 -4.2604 -5.4292 1.8869 -0.9880</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.1931 41.0829 -5.3822 1.5509 -24.0920 5.1610 6.9488 -2.4631 -1.3109 -3.4191</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-884.9486 -638.7316 -244.2134 -86.6139 3.0480 -4.9462 -12.2604 -6.0459 3.6967 -266.8688 -207.6079 -168.4719 -6.6338 0.9268 -4.2981</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="1.643288"
                                 y3="-2.352154"
                                 z3="0.109486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.556408"
                                 y3="2.486777"
                                 z3="-0.008242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.335628"
                                 y3="-0.062695"
                                 z3="-0.03973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.425042"
                                 y3="-1.237384"
                                 z3="-0.515116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.582263"
                                 y3="1.26689"
                                 z3="-0.172368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.732068"
                                 y3="-0.274245"
                                 z3="1.453969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.618791"
                                 y3="-0.040929"
                                 z3="-0.909063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.999267"
                                 y3="-1.113769"
                                 z3="-0.025675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.776274"
                                 y3="1.307691"
                                 z3="-0.012004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.586093"
                                 y3="0.102064"
                                 z3="0.188637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.400602"
                                 y3="-1.261363"
                                 z3="-1.625538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.844194"
                                 y3="-2.20428"
                                 z3="-0.180521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.171787"
                                 y3="2.18505"
                                 z3="-0.301361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.342474"
                                 y3="0.573194"
                                 z3="1.815653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.321916"
                                 y3="-1.203783"
                                 z3="1.577382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.833493"
                                 y3="-0.344126"
                                 z3="2.093006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.301083"
                                 y3="0.765589"
                                 z3="-0.580629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.373861"
                                 y3="0.131175"
                                 z3="-1.97325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.165772"
                                 y3="-0.999224"
                                 z3="-0.828347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.634151"
                                 y3="0.224441"
                                 z3="0.484114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.592656"
                                 y3="-2.23095"
                                 z3="0.368257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.972741"
                                 y3="3.280035"
                                 z3="-0.108258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.841143 0.000000 3.760030 3.855473 0.000000 2.431219 4.248817 1.560466 0.000000 4.257934 2.467585 1.533932 2.532506 0.000000 4.185494 4.536009 1.559825 2.552107 2.518356 0.000000 4.954242 4.963171 1.550071 2.529671 2.529932 2.534686 0.000000 1.402365 3.643439 2.560603 1.511121 2.861869 3.217815 3.875784 0.000000 3.763102 1.413813 2.517709 2.858967 1.368578 3.308078 3.761643 2.431745 0.000000 2.456160 2.393011 2.935260 2.516755 2.487753 3.571116 4.348154 1.366948 1.466151 0.000000 2.894412 4.527040 2.196786 1.110950 2.921775 3.497223 2.631189 2.130957 3.254008 3.016144 0.000000 2.508692 5.272437 2.201752 1.105681 3.481048 2.680468 2.891375 2.147450 3.871467 3.370727 1.781556 0.000000 5.355339 2.760436 2.268844 3.509469 1.098724 3.072984 2.723619 3.958748 2.156022 3.490678 3.771728 4.403196 0.000000 5.230198 4.710592 2.204663 3.519550 2.744410 1.105245 2.806702 4.171759 3.688687 4.278176 4.356405 3.734156 2.906946 0.000000 4.381360 5.583533 2.211311 2.824502 3.491739 1.107787 2.760937 3.688923 4.293302 4.348148 3.735434 2.504971 4.041864 1.792999 0.000000 3.755126 4.259212 2.209051 2.786942 2.791130 1.104848 3.505943 2.905197 3.122646 3.111287 3.854386 2.937552 3.499167 1.787576 1.794514 0.000000 5.885863 5.185107 2.200373 3.505397 2.794631 2.771760 1.106284 4.725777 4.152355 4.991646 3.689602 3.875114 2.574250 2.588071 3.081267 3.803787 0.000000 5.161608 4.985693 2.203183 2.792312 2.782597 3.510284 1.105488 4.089123 3.892818 4.511745 2.440044 3.317847 2.908366 3.814729 3.793653 4.374138 1.789306 0.000000 5.083011 5.926530 2.201915 2.768833 3.498585 2.791069 1.106360 4.243224 4.639828 4.982701 2.889705 2.694728 3.793848 3.184502 2.557629 3.795125 1.787243 1.793245 0.000000 2.785857 2.553843 4.014474 3.534692 3.444269 4.500352 5.441025 2.173370 2.207095 1.095768 3.983462 4.294102 4.352714 5.163470 5.272349 3.864758 6.054215 5.579204 6.071162 0.000000 0.991440 4.844844 4.505463 3.297578 4.754710 4.869363 5.795421 1.985488 3.995725 2.547231 3.724904 3.480489 5.841273 5.857789 5.164308 4.274735 6.679505 5.977339 6.009034 2.458473 0.000000 5.676143 0.989913 4.062894 4.746199 2.544582 4.731749 4.956731 4.394660 1.984440 3.250207 4.981215 5.777905 2.415633 4.692448 5.813843 4.608968 4.981078 4.959159 5.996488 3.528150 5.763866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4490590 1.2915737 0.8079084</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3466 LenP2D= 12490.</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= 124 RedAO= T EigKep= 1.05D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-461.588521640985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.691133477945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102611836960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.831285220972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140151743028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.840331025302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009045804330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.861188296841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020857271539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862297506686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001109209845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862325752261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028245575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862331374609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005622348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284147946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047226663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862283818622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000329324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284361727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284377166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284380300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284380411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284380428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284380424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.862284380426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-461.862284380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.600531270785e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.168740955462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.016166711637e+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=31107029.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 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">-1.18205038e-01 1.57848462e-01 3.82411309e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015631071 -0.025775326 0.002307893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016541038 0.022469900 0.000275004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360186 -0.010465503 -0.003226810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010439742 0.005989128 -0.006054558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010758854 -0.009834324 -0.003619007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235248 0.001901821 0.004145538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562610 0.002159237 -0.000222076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001757281 -0.004975817 0.002026271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005896825 -0.001456748 -0.000537337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009551596 0.008196583 0.000160267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001030842 0.001630122 0.000430112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661277 0.002330280 0.001605658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428719 0.012782814 -0.000625345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003896879 0.005976069 0.001334115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005153099 -0.008339417 -0.000264939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005582124 -0.000777988 0.003197749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004538892 0.005443405 0.003069170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003052262 0.000701957 -0.006012308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003124609 -0.007676878 0.000895625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008275594 -0.000987315 0.001582684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122396 0.000515475 -0.000648053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211415 0.000192526 0.000180348</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025775326</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006876462</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">-461.867959785535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983059682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023274147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867982909376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983191533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983201125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983204147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983204499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983204535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867983204534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-461.867983205</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">4.595624550763e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.156821782072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.959372927028e+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=31106266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 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="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-18.798223 -18.782293 -9.967658 -9.956585 -9.919378 -9.900364 -9.895374 -9.881334 -9.881197 -9.876119 -0.974038 -0.956939 -0.766879 -0.703090 -0.665594 -0.616158 -0.610513 -0.558813 -0.538974 -0.486612 -0.447126 -0.432531 -0.422055 -0.397821 -0.383265 -0.358997 -0.345826 -0.337693 -0.334393 -0.324813 -0.323004 -0.310779 -0.304408 -0.285423 -0.282097 -0.277646 -0.219435 -0.161484 -0.040549 0.031343 0.040729 0.055493 0.085866 0.105726 0.113354 0.129111 0.134035 0.147409 0.153226 0.157853 0.168198 0.172161 0.187626 0.196354 0.197224 0.211151 0.224447 0.228405 0.232688 0.268537 0.273537 0.294904 0.297095 0.308431 0.335402 0.337961 0.354640 0.358696 0.366697 0.380030 0.395697 0.401766 0.413477 0.421995 0.434699 0.451701 0.467612 0.493490 0.506611 0.516818 0.533075 0.560528 0.585381 0.617905 0.648573 0.666631 0.700219 0.717565 0.732514 0.740670 0.782019 0.849637 0.856244 0.869316 0.940796 0.961123 0.964342 0.983117 1.018284 1.030919 1.056331 1.069357 1.087116 1.121847 1.130350 1.157468 1.185810 1.260766 1.264192 1.283768 1.341417 1.427368 1.684933 1.745538 22.344655 22.514743 22.559637 22.642897 22.660477 22.674567 22.689315 22.752808 41.501958 41.534547</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">29.116821 29.117106 15.957678 15.957817 15.961134 15.955936 15.953696 15.954937 15.956557 15.956560 2.591142 2.584170 1.465414 1.571407 1.713866 1.486142 1.338902 1.679757 1.724020 1.560152 1.147763 1.677891 1.329048 1.105554 1.054845 1.217063 1.331240 1.338859 1.631766 1.484157 1.484332 1.396405 2.067563 1.436894 1.375257 1.690196 1.855158 1.554022 1.674509 1.479632 1.500178 1.671060 1.217968 1.455518 1.269739 1.260881 1.363115 1.186080 1.513841 1.202988 1.077405 1.335008 1.810547 1.654015 1.164805 1.232551 1.528932 1.310191 1.511719 1.574147 1.231785 1.183049 1.449926 1.257348 1.586098 1.605527 1.781220 1.907802 1.419283 1.613645 2.023418 1.960936 2.282984 1.735898 1.513560 1.921455 2.508686 2.006004 2.778775 2.227269 2.063093 2.290034 2.251261 2.217149 2.108241 2.191561 2.705732 2.487867 2.474143 2.518080 2.477516 3.110850 2.948177 3.087702 2.834482 3.126349 3.001934 3.048482 2.949864 2.588816 2.680329 2.717696 2.638503 2.739282 2.649387 2.617863 2.632113 2.938616 2.621874 2.652086 2.776164 2.970116 5.049946 5.083010 57.404847 57.397156 57.408907 57.399355 57.398674 57.383702 57.404394 57.386788 105.846591 105.845311</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.595624550763D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT527.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 09:47:47 2017</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.419640 -0.449059 0.321041 -0.548372 -0.471305 -0.735722 -0.760419 0.329780 0.326552 -0.579337 0.241629 0.236137 0.229311 0.217070 0.210428 0.234726 0.210955 0.227720 0.215733 0.257027 0.355844 0.349902</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="33">-9.90036 -9.89537 -9.88133 -9.88120 -9.87612 -0.97404 -0.95694 -0.76688 -0.70309 -0.66559 -0.61616 -0.61051 -0.55881 -0.53897 -0.48661 -0.44713 -0.43253 -0.42206 -0.39782 -0.38326 -0.35900 -0.34583 -0.33769 -0.33439 -0.32481 -0.32300 -0.31078 -0.30441 -0.28542 -0.28210 -0.27765 -0.21944 -0.16148</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.04055 0.03134 0.04073 0.05549 0.08587 0.10573 0.11335 0.12911 0.13403 0.14741 0.15323 0.15785 0.16820 0.17216 0.18763 0.19635 0.19722 0.21115 0.22445 0.22840 0.23269 0.26854 0.27354 0.29490 0.29709 0.30843 0.33540 0.33796 0.35464 0.35870 0.36670 0.38003 0.39570 0.40177 0.41348 0.42200 0.43470 0.45170 0.46761 0.49349 0.50661 0.51682 0.53308 0.56053 0.58538 0.61790 0.64857 0.66663 0.70022 0.71757 0.73251 0.74067 0.78202 0.84964 0.85624 0.86932 0.94080 0.96112 0.96434 0.98312 1.01828 1.03092 1.05633 1.06936 1.08712 1.12185 1.13035 1.15747 1.18581 1.26077 1.26419 1.28377 1.34142 1.42737 1.68493 1.74554 22.34466 22.51474 22.55964 22.64290 22.66048 22.67457 22.68932 22.75281 41.50196 41.53455</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-18.79822 -18.78229 -9.96766 -9.95659 -9.91938 -9.90036 -9.89537 -9.88133 -9.88120 -9.87612 -0.97404 -0.95694 -0.76688 -0.70309 -0.66559 -0.61616 -0.61051 -0.55881 -0.53897 -0.48661 -0.44713 -0.43253 -0.42206 -0.39782 -0.38326 -0.35900 -0.34583 -0.33769 -0.33439 -0.32481 -0.32300 -0.31078 -0.30441 -0.28542 -0.28210 -0.27765 -0.21944 -0.16148 -0.04055 0.03134 0.04073 0.05549 0.08587 0.10573 0.11335 0.12911 0.13403 0.14741 0.15323 0.15785 0.16820 0.17216 0.18763 0.19635 0.19722 0.21115 0.22445 0.22840 0.23269 0.26854 0.27354 0.29490 0.29709 0.30843 0.33540 0.33796 0.35464 0.35870 0.36670 0.38003 0.39570 0.40177 0.41348 0.42200 0.43470 0.45170 0.46761 0.49349 0.50661 0.51682 0.53308 0.56053 0.58538 0.61790 0.64857 0.66663 0.70022 0.71757 0.73251 0.74067 0.78202 0.84964 0.85624 0.86932 0.94080 0.96112 0.96434 0.98312 1.01828 1.03092 1.05633 1.06936 1.08712 1.12185 1.13035 1.15747 1.18581 1.26077 1.26419 1.28377 1.34142 1.42737 1.68493 1.74554 22.34466 22.51474 22.55964 22.64290 22.66048 22.67457 22.68932 22.75281 41.50196 41.53455</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">0.58056 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12705 0.00692 0.02123 0.01994 0.01942 0.00827 0.00108 0.01478 0.00237 -0.00255 0.01367 -0.01599 -0.01680 -0.00104 -0.00304 0.01708 0.00976 -0.00260 0.01926 -0.01266 0.00319 -0.01572 0.03085 -0.00211 0.01346 0.00296 0.00015 -0.00099 -0.00106 0.05188 0.00211 -0.00188 0.01213 -0.01412 -0.01730 -0.00329 0.01481 -0.00061 0.00451 -0.00272 0.00552 -0.00069 -0.00889 0.01846 0.01233 0.00420 -0.01250 0.01033 0.01337 -0.00710 0.00904 0.00947 -0.00950 -0.00350 0.00405 0.01138 0.00870 -0.00434 -0.01073 -0.00688 -0.00359 -0.00043 -0.00403 0.00200 0.00618 0.00160 0.00294 0.00173 -0.01631 0.00012 0.00832 0.00287 0.00270 -0.00373 -0.00540 0.00496 0.01041 -0.00322 0.00371 -0.01176 0.00469 -0.00883 -0.02482 0.01458 0.03116 -0.00315 0.00040 0.00082 0.00450 -0.02089 -0.01907 -0.00489 0.01223 0.00189 -0.01027 0.00052 0.00573 0.00174 -0.00491 -0.00266 0.01169 0.00943 0.12340 -0.07563 -0.00137 -0.00134 0.00002 0.00062 -0.00139 -0.00020 -0.00164 -0.00034 -1.56779 0.73304 0.45926 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.16877 0.00918 0.02844 0.02675 0.02600 0.01110 0.00146 0.01989 0.00330 -0.00350 0.01835 -0.02156 -0.02265 -0.00138 -0.00409 0.02307 0.01315 -0.00351 0.02599 -0.01707 0.00428 -0.02122 0.04151 -0.00284 0.01815 0.00394 0.00025 -0.00136 -0.00144 0.06963 0.00270 -0.00242 0.01636 -0.01870 -0.02270 -0.00426 0.02008 -0.00115 0.00590 -0.00371 0.00749 -0.00083 -0.01250 0.02466 0.01628 0.00574 -0.01679 0.01403 0.01725 -0.00934 0.01161 0.01220 -0.01157 -0.00495 0.00581 0.01496 0.01222 -0.00549 -0.01425 -0.00826 -0.00447 0.00050 -0.00684 0.00331 0.00835 0.00231 0.00512 0.00252 -0.02256 0.00020 0.00917 0.00387 0.00302 -0.00609 -0.00811 0.00820 0.01517 -0.00466 0.00565 -0.01747 0.00669 -0.01315 -0.03874 0.02226 0.04779 -0.00523 0.00047 0.00119 0.00711 -0.03173 -0.02772 -0.00689 0.01772 0.00353 -0.01626 0.00127 0.00743 0.00311 -0.00724 -0.00479 0.01910 0.01656 0.20824 -0.12821 0.00040 0.00044 -0.00005 -0.00014 0.00025 0.00000 0.00028 0.00002 1.70977 -0.80024 0.00890 -0.00008 0.00027 0.00000 -0.00006 -0.00023 -0.00012 0.00012 0.00005 0.00001 0.48426 -0.02614 -0.08538 -0.08113 -0.07735 -0.03357 -0.00455 -0.06186 -0.01160 0.01137 -0.05455 0.06601 0.07042 0.00446 0.01262 -0.07214 -0.04100 0.01116 -0.08127 0.05270 -0.01289 0.06545 -0.12634 0.00863 -0.05498 -0.01098 -0.00191 0.00471 0.00477 -0.19474 -0.00480 0.00454 -0.04983 0.04664 0.05373 0.00774 -0.06312 0.00957 -0.01334 0.01125 -0.02287 -0.00031 0.04966 -0.06691 -0.03954 -0.01887 0.04691 -0.04424 -0.02953 0.02144 -0.01880 -0.02190 0.00259 0.02044 -0.02587 -0.03357 -0.04750 0.00528 0.03484 -0.00544 0.00261 -0.03142 0.06047 -0.02586 -0.02392 -0.01176 -0.04639 -0.01500 0.08175 -0.00302 0.03366 -0.01334 0.00693 0.04348 0.04132 -0.06201 -0.07604 0.01904 -0.03235 0.08643 -0.02487 0.06601 0.25254 -0.13729 -0.29661 0.04150 -0.00114 0.00208 -0.06077 0.18492 0.12315 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.13233 0.85942 0.95047 0.90033 1.04659 1.11767 1.28594 0.24847 0.37969 0.50422 1.13232 0.85943 0.94858 0.90451 1.15806 0.97465 1.31666 0.40904 0.21263 0.53675 1.17440 0.81406 0.72774 0.50097 0.85858 0.84264 0.85825 -0.02020 -0.00112 -0.04886 1.17427 0.81412 0.72485 0.67128 0.85306 0.90919 0.91762 0.07828 0.17239 0.21741 1.17430 0.81414 0.73075 0.53167 0.89037 0.88392 0.85153 0.05978 0.16432 0.32222 1.17429 0.81426 0.72523 0.70211 0.91786 0.91285 0.86425 0.23687 0.22482 0.14261 1.17428 0.81427 0.72555 0.71696 0.87955 0.91777 0.90207 0.17098 0.22671 0.20907 1.17453 0.81401 0.77559 0.31746 0.88107 0.81507 0.79662 -0.03397 -0.01728 0.17854 1.17449 0.81403 0.77385 0.32410 0.91661 0.78537 0.81480 -0.05807 -0.03128 0.19040 1.17423 0.81416 0.73408 0.56473 0.91482 0.88868 0.86099 0.18279 0.10755 0.28644 0.50763 0.25384 0.50890 0.25962 0.51195 0.27187 0.51124 0.27595 0.51101 0.28441 0.51049 0.25608 0.51110 0.28022 0.51078 0.26786 0.51109 0.27850 0.50830 0.24688 0.48285 0.16198 0.48519 0.16583</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.425122 -0.452634 0.293542 -0.532491 -0.422988 -0.715136 -0.737199 0.298374 0.295707 -0.528477 0.238525 0.231474 0.216179 0.212812 0.204582 0.233433 0.208686 0.221361 0.210402 0.244822 0.355171 0.348977</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">-1.83909210e-01 1.87650118e-01 4.79382171e-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">-0.4675 0.4770 0.1218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6789</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.1696 -57.8187 -62.9573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4912 2.1718 -1.0851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8123 1.1631 -3.9755 -5.4912 2.1718 -1.0851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.6402 42.9453 -5.6633 0.3807 -24.4432 6.4930 7.3738 -2.5167 -1.5593 -3.9757</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-903.0577 -662.2668 -248.3802 -89.4160 -1.0779 -5.5637 -10.3514 -12.5636 7.5743 -274.4720 -209.7240 -173.4006 -7.8667 -0.7855 -5.6715</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">-461.8679832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.713E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.21E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0908828,0.864768,-2.9556508,-4.0826062,1.6147028,-0.806735</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1839092 0.1876501 0.0479382</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="1.64328751"
                        y3="-2.35215424"
                        z3="0.10948596">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024200 0.000122878 -0.000014987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071780 -0.000064472 -0.000028566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000081768 0.000007459 0.000102713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004947 0.000028134 -0.000037872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000101864 -0.000101200 -0.000021260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024801 0.000016927 -0.000126973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000046832 -0.000002108 -0.000015570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000092289 -0.000165784 0.000035358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021707 0.000192874 -0.000006048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040608 -0.000066769 -0.000016646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022525 0.000018779 0.000011124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010840 -0.000009847 0.000014519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041960 0.000034694 0.000009350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005978 0.000017641 0.000028263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020050 -0.000020259 0.000011415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019830 -0.000000723 0.000017487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017598 0.000014891 0.000009087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009277 -0.000006214 -0.000007629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019431 -0.000029554 0.000004635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015894 0.000023632 0.000017186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016594 -0.000022843 0.000008273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014210 0.000011861 0.000006140</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55640779"
                        y3="2.48677732"
                        z3="-0.00824199"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.33562812"
                        y3="-0.06269538"
                        z3="-0.03972973"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42504153"
                        y3="-1.23738422"
                        z3="-0.51511615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.58226346"
                        y3="1.26688997"
                        z3="-0.17236793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.73206773"
                        y3="-0.27424535"
                        z3="1.45396879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.61879065"
                        y3="-0.04092934"
                        z3="-0.90906307"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99926692"
                        y3="-1.11376924"
                        z3="-0.02567514"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77627443"
                        y3="1.30769102"
                        z3="-0.012004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58609335"
                        y3="0.10206413"
                        z3="0.18863654"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4006022"
                        y3="-1.26136313"
                        z3="-1.62553836"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.84419432"
                        y3="-2.20428"
                        z3="-0.1805209"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.17178731"
                        y3="2.18504952"
                        z3="-0.30136115"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.34247435"
                        y3="0.57319445"
                        z3="1.81565316"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.32191642"
                        y3="-1.20378321"
                        z3="1.57738224"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.83349303"
                        y3="-0.34412626"
                        z3="2.09300594"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.30108336"
                        y3="0.76558882"
                        z3="-0.58062876"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.37386092"
                        y3="0.13117486"
                        z3="-1.97325008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16577169"
                        y3="-0.99922398"
                        z3="-0.82834657"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.63415089"
                        y3="0.22444064"
                        z3="0.48411367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.59265568"
                        y3="-2.2309501"
                        z3="0.36825695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.97274051"
                        y3="3.28003471"
                        z3="-0.1082584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O2)]</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">#pfreq=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="1.64329"
                        y3="-2.35215"
                        z3="0.10949"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55641"
                        y3="2.48678"
                        z3="-0.00824"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.33563"
                        y3="-0.0627"
                        z3="-0.03973"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42504"
                        y3="-1.23738"
                        z3="-0.51512"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.58226"
                        y3="1.26689"
                        z3="-0.17237"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.73207"
                        y3="-0.27425"
                        z3="1.45397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.61879"
                        y3="-0.04093"
                        z3="-0.90906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99927"
                        y3="-1.11377"
                        z3="-0.02568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77627"
                        y3="1.30769"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58609"
                        y3="0.10206"
                        z3="0.18864"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4006"
                        y3="-1.26136"
                        z3="-1.62554"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.84419"
                        y3="-2.20428"
                        z3="-0.18052"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.17179"
                        y3="2.18505"
                        z3="-0.30136"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.34247"
                        y3="0.57319"
                        z3="1.81565"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.32192"
                        y3="-1.20378"
                        z3="1.57738"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.83349"
                        y3="-0.34413"
                        z3="2.09301"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.30108"
                        y3="0.76559"
                        z3="-0.58063"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.37386"
                        y3="0.13118"
                        z3="-1.97325"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16577"
                        y3="-0.99922"
                        z3="-0.82835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.63415"
                        y3="0.22444"
                        z3="0.48411"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.59266"
                        y3="-2.23095"
                        z3="0.36826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.97274"
                        y3="3.28004"
                        z3="-0.10826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C8H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/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-14832.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=000220834-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">000220834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000195 0.000069 0.016366 0.003663</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">-1.721684e-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">539.4540610747</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="1.643288"
                                 y3="-2.352154"
                                 z3="0.109486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.556408"
                                 y3="2.486777"
                                 z3="-0.008242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.335628"
                                 y3="-0.062695"
                                 z3="-0.03973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.425042"
                                 y3="-1.237384"
                                 z3="-0.515116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.582263"
                                 y3="1.26689"
                                 z3="-0.172368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.732068"
                                 y3="-0.274245"
                                 z3="1.453969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.618791"
                                 y3="-0.040929"
                                 z3="-0.909063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.999267"
                                 y3="-1.113769"
                                 z3="-0.025675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.776274"
                                 y3="1.307691"
                                 z3="-0.012004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.586093"
                                 y3="0.102064"
                                 z3="0.188637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.400602"
                                 y3="-1.261363"
                                 z3="-1.625538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.844194"
                                 y3="-2.20428"
                                 z3="-0.180521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.171787"
                                 y3="2.18505"
                                 z3="-0.301361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.342474"
                                 y3="0.573194"
                                 z3="1.815653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.321916"
                                 y3="-1.203783"
                                 z3="1.577382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.833493"
                                 y3="-0.344126"
                                 z3="2.093006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.301083"
                                 y3="0.765589"
                                 z3="-0.580629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.373861"
                                 y3="0.131175"
                                 z3="-1.97325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.165772"
                                 y3="-0.999224"
                                 z3="-0.828347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.634151"
                                 y3="0.224441"
                                 z3="0.484114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.592656"
                                 y3="-2.23095"
                                 z3="0.368257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.972741"
                                 y3="3.280035"
                                 z3="-0.108258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.841143 0.000000 3.760030 3.855473 0.000000 2.431220 4.248816 1.560466 0.000000 4.257934 2.467585 1.533932 2.532505 0.000000 4.185495 4.536009 1.559825 2.552107 2.518357 0.000000 4.954243 4.963171 1.550071 2.529671 2.529932 2.534686 0.000000 1.402365 3.643438 2.560603 1.511122 2.861869 3.217816 3.875784 0.000000 3.763102 1.413813 2.517709 2.858966 1.368577 3.308078 3.761643 2.431744 0.000000 2.456160 2.393010 2.935260 2.516755 2.487752 3.571116 4.348154 1.366947 1.466151 0.000000 2.894412 4.527040 2.196785 1.110950 2.921775 3.497223 2.631189 2.130957 3.254008 3.016143 0.000000 2.508692 5.272436 2.201753 1.105681 3.481048 2.680469 2.891376 2.147450 3.871467 3.370726 1.781556 0.000000 5.355340 2.760436 2.268844 3.509469 1.098724 3.072984 2.723620 3.958748 2.156021 3.490678 3.771728 4.403196 0.000000 5.230197 4.710592 2.204663 3.519549 2.744410 1.105244 2.806702 4.171758 3.688686 4.278175 4.356405 3.734155 2.906946 0.000000 4.381360 5.583532 2.211311 2.824501 3.491739 1.107787 2.760937 3.688923 4.293301 4.348147 3.735433 2.504971 4.041864 1.792998 0.000000 3.755126 4.259211 2.209051 2.786941 2.791130 1.104848 3.505943 2.905197 3.122646 3.111286 3.854386 2.937552 3.499167 1.787575 1.794514 0.000000 5.885863 5.185107 2.200373 3.505397 2.794631 2.771760 1.106283 4.725777 4.152355 4.991646 3.689602 3.875114 2.574250 2.588072 3.081267 3.803787 0.000000 5.161608 4.985693 2.203182 2.792312 2.782597 3.510284 1.105488 4.089123 3.892817 4.511745 2.440044 3.317847 2.908367 3.814728 3.793652 4.374138 1.789306 0.000000 5.083012 5.926530 2.201915 2.768833 3.498585 2.791069 1.106360 4.243224 4.639828 4.982701 2.889705 2.694729 3.793849 3.184502 2.557630 3.795126 1.787243 1.793245 0.000000 2.785857 2.553842 4.014474 3.534693 3.444269 4.500353 5.441026 2.173370 2.207096 1.095768 3.983462 4.294102 4.352714 5.163470 5.272349 3.864758 6.054215 5.579204 6.071163 0.000000 0.991440 4.844844 4.505463 3.297578 4.754710 4.869364 5.795422 1.985488 3.995725 2.547231 3.724904 3.480489 5.841273 5.857789 5.164308 4.274735 6.679505 5.977339 6.009035 2.458473 0.000000 5.676143 0.989913 4.062894 4.746199 2.544583 4.731749 4.956732 4.394660 1.984441 3.250207 4.981215 5.777905 2.415633 4.692448 5.813843 4.608968 4.981079 4.959159 5.996489 3.528150 5.763866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O2</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="1.497097"
                                 y3="-2.48942"
                                 z3="-0.036897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.83209"
                                 y3="2.340097"
                                 z3="-0.051253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.271991"
                                 y3="0.053915"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.490859"
                                 y3="-1.183648"
                                 z3="-0.540704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.411039"
                                 y3="1.315636"
                                 z3="-0.139716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.617946"
                                 y3="-0.158854"
                                 z3="1.50691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.586038"
                                 y3="0.208745"
                                 z3="-0.806595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.959372"
                                 y3="-1.196678"
                                 z3="-0.116264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.951636"
                                 y3="1.233936"
                                 z3="-0.042528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.66018"
                                 y3="-0.042238"
                                 z3="0.095117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.518606"
                                 y3="-1.182422"
                                 z3="-1.651306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.97817"
                                 y3="-2.118251"
                                 z3="-0.206673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.922498"
                                 y3="2.284567"
                                 z3="-0.222042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.134348"
                                 y3="0.729431"
                                 z3="1.914147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.28132"
                                 y3="-1.036195"
                                 z3="1.638818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.701201"
                                 y3="-0.322435"
                                 z3="2.101475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.179078"
                                 y3="1.063358"
                                 z3="-0.430026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.375006"
                                 y3="0.384899"
                                 z3="-1.877361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.211213"
                                 y3="-0.699924"
                                 z3="-0.71993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.727173"
                                 y3="-0.018951"
                                 z3="0.343492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.464131"
                                 y3="-2.4578"
                                 z3="0.179431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.316748"
                                 y3="3.183419"
                                 z3="-0.107474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-4,9-10H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,5,4,9,8,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3/rA:22OOCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s2s5;s8s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4490592 1.2915736 0.8079084</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= 3570 NPrTT= 18012 LenC2= 3466 LenP2D= 12490.</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= 124 RedAO= T EigKep= 1.05D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22.</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">-461.608296758101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.705326177073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097029418972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.832835424406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127509247334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.840066120264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007230695858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.866562047515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026495927251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.868002337391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001440289876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.868043264408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040927017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.868051414843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008150435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867987924495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063490348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867987529871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000394623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988224465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000694594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988257314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988259604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988259766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988259777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-461.867988259776</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">-461.867988259782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-461.867988260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.595623947653e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.156821867870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.959374237706e+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=31106474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   939524096 MDV=   909422554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422554 LenY=   909406737</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=   7750 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523748 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=31106510.</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= 7750 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 2.00D+02 8.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 7.36D+01 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 2.53D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 6.89D-05 8.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 3.72D-09 1.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 3.99D-13 7.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.74D-15 1.45D-09 XBig12= 2.22D-16 1.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 301 with 69 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 92.23 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">106.856 -1.638 104.838 3.140 0.059 65.009</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.075 -2.283 205.018 8.534 3.191 100.340</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">PT666.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 09:50:52 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-18.79822 -18.78229 -9.96765 -9.95658 -9.91938 -9.90036 -9.89538 -9.88133 -9.88121 -9.87612 -0.97403 -0.95693 -0.76688 -0.70309 -0.66559 -0.61616 -0.61052 -0.55881 -0.53897 -0.48661 -0.44713 -0.43253 -0.42205 -0.39782 -0.38327 -0.35899 -0.34582 -0.33770 -0.33439 -0.32481 -0.32300 -0.31078 -0.30440 -0.28542 -0.28210 -0.27764 -0.21943 -0.16148</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.04054 0.03134 0.04073 0.05550 0.08586 0.10572 0.11336 0.12911 0.13403 0.14741 0.15322 0.15785 0.16819 0.17216 0.18763 0.19636 0.19723 0.21116 0.22445 0.22841 0.23269 0.26855 0.27353 0.29492 0.29710 0.30845 0.33540 0.33797 0.35464 0.35870 0.36669 0.38006 0.39571 0.40177 0.41349 0.42203 0.43471 0.45169 0.46762 0.49349 0.50662 0.51677 0.53309 0.56051 0.58540 0.61790 0.64857 0.66662 0.70022 0.71758 0.73252 0.74068 0.78201 0.84963 0.85625 0.86931 0.94079 0.96112 0.96434 0.98312 1.01828 1.03092 1.05633 1.06936 1.08712 1.12186 1.13035 1.15747 1.18581 1.26074 1.26419 1.28376 1.34142 1.42738 1.68495 1.74555 22.34466 22.51475 22.55963 22.64289 22.66048 22.67456 22.68931 22.75281 41.50197 41.53456</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.425144 -0.452651 0.293239 -0.532304 -0.422912 -0.715104 -0.737210 0.298372 0.295762 -0.528478 0.238489 0.231449 0.216183 0.212821 0.204583 0.233438 0.208687 0.221374 0.210415 0.244853 0.355168 0.348971</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.069976 -0.103681 0.293239 -0.062367 -0.206729 -0.064263 -0.096733 0.298372 0.295762 -0.283625</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">-1.64403998e-01 2.01777453e-01 6.03682487e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06856461e+02 -1.63825620e+00 1.04838394e+02 3.14016973e+00 5.89756638e-02 6.50094846e+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">-4.0170 -0.0003 0.0006 0.0007 9.5966 13.0572 104.3012 134.8913 187.3902</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">104.2829 134.8897 187.3887 224.2801 249.1593 281.3134 292.1046 316.3767 343.5593 402.0873 425.7751 446.6251 472.7760 480.3597 489.6090 511.3130 556.4551 592.9758 743.5376 797.7969 806.3893 883.0387 904.6042 916.7825 931.4134 968.3129 986.9868 1006.5128 1081.4883 1118.8424 1136.5395 1164.1901 1182.2392 1228.0069 1258.9590 1267.5720 1299.6030 1367.4722 1377.4435 1392.2901 1438.0130 1443.2820 1462.2983 1464.7291 1476.3957 1483.9746 1623.0711 1663.2875 2958.4840 2965.7560 2970.2130 3045.9786 3060.4355 3066.2448 3072.3340 3080.1724 3107.5377 3146.3703 3551.3044 3576.4145</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.7982 3.3384 4.2390 1.0497 1.5854 1.4041 3.5792 2.5125 2.6616 1.1594 2.2143 2.7927 1.3750 4.6467 3.2386 2.9676 4.6063 2.5332 1.6523 2.5224 1.8093 3.0384 2.2821 2.1160 1.5646 2.1654 2.1006 1.4108 1.9722 1.5342 1.8699 1.3854 1.4481 1.9204 1.8603 2.5000 1.6498 1.1934 1.5633 1.5650 1.7584 1.3254 1.0504 1.0565 1.0550 1.0628 8.7410 7.3191 1.0642 1.0357 1.0362 1.0938 1.0988 1.0988 1.0998 1.0999 1.0913 1.0928 1.0654 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0179 0.0358 0.0877 0.0311 0.0580 0.0655 0.1799 0.1482 0.1851 0.1104 0.2365 0.3282 0.1811 0.6317 0.4574 0.4571 0.8404 0.5248 0.5382 0.9459 0.6932 1.3959 1.1003 1.0478 0.7997 1.1962 1.2056 0.8421 1.3591 1.1316 1.4231 1.1063 1.1925 1.7063 1.7372 2.3666 1.6417 1.3148 1.7476 1.7874 2.1423 1.6267 1.3233 1.3355 1.3549 1.3790 13.5670 11.9301 5.4878 5.3670 5.3860 5.9794 6.0637 6.0867 6.1167 6.1483 6.2091 6.3739 7.9168 8.0301</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.5628 0.0488 7.1875 0.0281 0.7535 1.2721 9.2403 3.0629 8.3391 78.7694 65.5783 1.9720 107.7576 3.5968 11.2077 2.7089 4.9557 25.6672 34.3656 25.0084 41.6675 12.2929 21.4644 2.9668 4.9091 20.8596 22.8558 2.7249 282.0549 71.7868 46.8914 5.1143 34.3744 14.7576 13.4561 2.8076 16.2926 20.8739 22.6222 6.1966 13.7128 3.0519 1.3148 12.6361 9.5063 14.8140 113.8194 187.7416 30.1128 26.9538 43.0863 8.9461 7.6353 56.5160 41.3697 31.4931 19.9347 11.1437 23.5551 20.7401</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.09 0.00 0.15 0.00 0.01 -0.02 0.02 -0.01 -0.05 0.03 0.07 -0.19 0.00 0.01 -0.05 0.17 -0.14 -0.03 -0.06 0.02 0.09 -0.03 0.02 0.00 -0.01 0.01 -0.01 -0.03 0.01 0.07 0.15 0.29 -0.20 -0.01 0.02 -0.41 -0.01 0.01 -0.09 0.15 -0.21 0.08 0.24 -0.19 -0.04 0.23 -0.13 -0.13 -0.02 0.01 0.18 -0.17 0.05 0.07 -0.05 0.02 0.13 -0.06 -0.01 0.22 -0.13 -0.03 0.33 0.01 0.01 -0.06 0.01 -0.01 -0.09 -0.01 -0.02 0.19 0.00 0.01 -0.07 -0.02 -0.03 0.00 0.00 0.00 -0.21 0.16 0.20 -0.01 -0.08 -0.12 0.05 -0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.08 -0.03 -0.11 0.00 -0.03 0.00 0.06 0.01 0.00 -0.31 0.16 0.23 -0.09 0.21 0.19 0.19 0.23 0.32 -0.08 -0.03 -0.04 -0.04 -0.21 -0.33 -0.01 -0.08 -0.10 0.30 -0.06 -0.02 0.13 0.02 0.00 -0.12 0.01 -0.01 0.16 -0.06 -0.02 0.20 -0.04 0.06 0.20 0.01 -0.01 -0.02 -0.02 -0.04 0.00 0.01 -0.01 0.02 0.04 0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.10 0.02 0.00 -0.12 0.07 0.00 -0.36 -0.11 -0.11 0.01 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         </module>
      </module>
   </module>
</module>
