<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.8565"
                        y3="0.7716"
                        z3="-0.0613"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4756"
                        y3="0.7714"
                        z3="0.0298"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.2089"
                        y3="-1.5661"
                        z3="-0.1203"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0462"
                        y3="-0.6562"
                        z3="-0.0330"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.3190"
                        y3="-0.5708"
                        z3="0.2204"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4898"
                        y3="0.6579"
                        z3="-0.0307"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3050"
                        y3="-0.9491"
                        z3="-0.0225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2100"
                        y3="0.1154"
                        z3="0.0020"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6138"
                        y3="1.7258"
                        z3="-0.0199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7535"
                        y3="1.4442"
                        z3="0.0019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6395"
                        y3="-0.1538"
                        z3="0.0167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1509"
                        y3="-1.5901"
                        z3="0.0170"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1760"
                        y3="-2.3979"
                        z3="0.5879"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3181"
                        y3="-1.9450"
                        z3="-1.1415"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.5780"
                        y3="-0.6176"
                        z3="1.2860"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.2284"
                        y3="-0.7688"
                        z3="-0.3565"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6153"
                        y3="-1.9875"
                        z3="-0.0406"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9698"
                        y3="2.7498"
                        z3="-0.0246"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4526"
                        y3="2.2769"
                        z3="0.0152"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7995"
                        y3="-2.1170"
                        z3="0.9079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8377"
                        y3="-2.1031"
                        z3="-0.8960"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2453"
                        y3="-1.5801"
                        z3="0.0409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/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-3846.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=000145220.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145220</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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 11 4 5 13 14 6 7 15 16 9 8 17 10 11 10 18 19 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4475 1.3718 1.2471 1.479 1.5294 1.0929 1.0947 1.387 1.3826 1.0976 1.095 1.3813 1.3974 1.0839 1.405 1.4547 1.3962 1.0841 1.0873 1.5246 1.0931 1.0931 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">5 4 4 4 5 5 13 3 3 6 1 1 1 3 3 15 1 1 4 4 4 8 7 7 10 6 6 10 8 8 9 2 2 8 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">6 5 13 14 13 14 14 6 7 7 3 15 16 15 16 16 4 9 9 8 17 17 10 11 11 10 18 18 9 19 19 8 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">103.717 99.0385 113.9731 110.269 111.8878 111.1408 110.1241 109.3635 129.6724 120.882 109.1629 107.69 109.3002 111.0877 111.5785 107.9267 113.4003 124.6075 121.9845 118.1423 118.8546 123.0016 120.6649 119.7101 119.6231 117.7279 121.4639 120.8079 120.5933 121.0222 118.3842 121.4425 118.2957 120.2618 110.2696 110.2338 109.0705 111.2492 107.9386 107.9972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">6 6 6 5 5 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 1 1 4 4 4 4 17 17 7 7 11 11 7 7 10 10 6 6 18 18 2 2 2 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 5 5 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 15 16 4 9 6 7 6 7 6 7 1 15 16 1 15 16 1 15 16 1 9 1 9 8 17 8 17 10 18 10 18 10 11 10 11 9 19 9 19 2 12 2 12 8 19 8 19 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">22.1415 -98.5654 144.4333 -12.5342 168.4603 14.7033 -168.6308 133.6403 -49.6937 -101.9153 74.7507 -22.5071 96.0993 -143.4188 -142.9902 -24.3838 96.0981 93.4443 -147.9493 -27.4674 -2.1197 176.9152 -179.1299 -0.095 -176.8701 2.7041 -0.5356 179.0387 179.5314 -0.6785 0.6075 -179.6024 0.6443 -179.8627 -178.911 0.5819 -0.1334 179.6499 -179.6268 0.1565 -179.5252 0.5015 -0.0269 179.9998 -0.4884 179.7226 179.72 -0.0689 -118.9939 117.7839 -0.6301 60.9802 -62.2419 179.344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</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= 4278 NPrTT= 22018 LenC2= 4042 LenP2D= 14388.</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= 140 RedAO= T EigKep= 4.64D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 10 out of a maximum of 127</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">0.00062 0.00441 0.01361 0.01666 0.01808 0.01870 0.02065 0.02089 0.02215 0.02230 0.02243 0.02261 0.03599 0.04389 0.04611 0.04888 0.06097 0.06969 0.07310 0.08226 0.09054 0.10601 0.11592 0.15200 0.15903 0.16009 0.16068 0.16160 0.16352 0.19803 0.22455 0.23458 0.23817 0.24609 0.24977 0.25108 0.25716 0.28755 0.29506 0.30429 0.33998 0.34203 0.34245 0.34342 0.34446 0.34485 0.34695 0.35113 0.35364 0.35530 0.35889 0.37827 0.41509 0.42957 0.45137 0.46030 0.47949 0.48829 0.50947 0.84815</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.44055628D-08.</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">0.00064918 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000240 0.00000238</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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:double" dictRef="g:lastval" size="117">2.85303 2.64039 2.39851 2.88129 2.94603 2.08589 2.08994 2.67797 2.64574 2.08637 2.07983 2.66332 2.69844 2.06960 2.69484 2.82840 2.66069 2.06577 2.06945 2.88840 2.09022 2.09034 2.07956 1.86491 1.78934 1.97005 1.93616 1.94476 1.94558 1.87869 1.89728 2.29633 2.08897 1.86475 1.85988 1.85974 1.96137 1.99146 1.91811 1.97750 2.16699 2.13868 2.08455 2.09758 2.10105 2.08297 2.13686 2.06335 2.04492 2.10979 2.12847 2.12625 2.04919 2.10774 2.11246 2.09557 2.07516 1.94022 1.93968 1.90000 1.87699 1.90336 1.90297 0.21820 -1.88203 2.35363 -0.11968 3.02923 0.16128 -3.01886 2.25551 -0.92463 -1.91754 1.18550 -0.22700 1.80692 -2.27757 -2.33872 -0.30479 1.89390 1.84520 -2.40406 -0.20536 -0.03195 3.10246 -3.14034 -0.00593 -3.10069 0.03851 -0.00113 3.13807 3.14080 -0.00588 0.00718 -3.13950 0.00648 -3.13613 -3.13271 0.00787 -0.00517 3.14064 3.13739 0.00001 -3.13874 0.00251 0.00185 -3.14009 -0.00155 3.13568 -3.13800 -0.00076 -2.09904 2.09409 -0.00207 1.04289 -1.04716 3.13986</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">-0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">-0.00004 0.00015 -0.00003 -0.00006 -0.00015 -0.00001 0.00002 0.00002 -0.00007 -0.00001 -0.00003 -0.00011 0.00003 -0.00001 -0.00004 0.00007 0.00000 -0.00002 0.00000 -0.00017 0.00001 0.00002 -0.00003 -0.00008 -0.00001 0.00011 -0.00009 0.00008 -0.00005 -0.00005 -0.00004 0.00017 -0.00013 -0.00008 0.00004 0.00008 -0.00017 0.00000 0.00015 -0.00009 -0.00007 0.00016 0.00001 0.00011 -0.00011 0.00007 0.00000 -0.00007 -0.00005 -0.00004 0.00009 -0.00006 -0.00012 0.00018 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00019 -0.00016 -0.00001 -0.00002 0.00090 0.00112 0.00089 -0.00047 -0.00048 0.00070 0.00067 0.00085 0.00081 0.00081 0.00077 -0.00096 -0.00106 -0.00100 -0.00113 -0.00123 -0.00117 -0.00109 -0.00119 -0.00113 -0.00016 -0.00015 -0.00014 -0.00012 0.00011 0.00009 0.00007 0.00005 0.00011 0.00005 0.00009 0.00003 0.00001 0.00005 0.00002 0.00006 -0.00004 -0.00002 -0.00007 -0.00005 0.00001 0.00010 0.00005 0.00014 -0.00001 -0.00003 0.00005 0.00003 -0.00014 0.00007 -0.00003 -0.00023 -0.00002 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">-0.00011 0.00007 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00008 0.00006 0.00005 -0.00004 -0.00012 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00004 0.00003 -0.00003 -0.00004 0.00025 0.00016 0.00023 -0.00015 -0.00014 0.00017 0.00018 0.00017 0.00018 0.00016 0.00017 -0.00026 -0.00014 -0.00030 -0.00026 -0.00014 -0.00030 -0.00024 -0.00013 -0.00029 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00002 0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00010 0.00006 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00015 -0.00009 -0.00002 -0.00012 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">-0.00015 0.00021 -0.00003 -0.00010 -0.00010 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00012 0.00001 -0.00001 -0.00003 0.00010 0.00002 -0.00001 -0.00001 -0.00016 0.00002 0.00002 -0.00003 -0.00008 -0.00004 0.00012 -0.00006 0.00009 -0.00003 -0.00007 -0.00003 0.00020 -0.00017 -0.00007 0.00011 0.00013 -0.00012 -0.00005 0.00003 -0.00012 -0.00009 0.00020 0.00001 0.00010 -0.00011 0.00010 -0.00003 -0.00007 -0.00005 -0.00006 0.00011 -0.00009 -0.00008 0.00016 -0.00006 0.00007 -0.00001 0.00005 0.00002 0.00015 -0.00012 -0.00004 -0.00006 0.00115 0.00127 0.00113 -0.00062 -0.00063 0.00087 0.00084 0.00102 0.00099 0.00096 0.00094 -0.00122 -0.00120 -0.00131 -0.00139 -0.00137 -0.00148 -0.00134 -0.00131 -0.00142 -0.00019 -0.00018 -0.00018 -0.00016 0.00011 0.00007 0.00008 0.00004 0.00013 0.00008 0.00011 0.00006 0.00003 0.00003 0.00008 0.00007 -0.00008 -0.00005 -0.00008 -0.00004 0.00010 0.00016 0.00010 0.00016 0.00001 -0.00003 0.00006 0.00003 -0.00019 -0.00008 -0.00012 -0.00025 -0.00014 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.85288 2.64060 2.39848 2.88119 2.94593 2.08588 2.08997 2.67798 2.64571 2.08638 2.07981 2.66321 2.69845 2.06959 2.69481 2.82850 2.66072 2.06576 2.06944 2.88823 2.09024 2.09037 2.07953 1.86483 1.78929 1.97018 1.93610 1.94485 1.94555 1.87861 1.89725 2.29653 2.08880 1.86468 1.85999 1.85987 1.96125 1.99141 1.91814 1.97738 2.16690 2.13888 2.08456 2.09767 2.10095 2.08307 2.13683 2.06328 2.04486 2.10973 2.12858 2.12616 2.04911 2.10790 2.11240 2.09564 2.07515 1.94027 1.93970 1.90015 1.87687 1.90332 1.90291 0.21935 -1.88075 2.35476 -0.12029 3.02860 0.16216 -3.01802 2.25653 -0.92364 -1.91657 1.18644 -0.22823 1.80572 -2.27888 -2.34011 -0.30616 1.89242 1.84387 -2.40537 -0.20679 -0.03214 3.10228 -3.14052 -0.00610 -3.10057 0.03858 -0.00105 3.13811 3.14093 -0.00580 0.00730 -3.13944 0.00651 -3.13610 -3.13264 0.00794 -0.00526 3.14059 3.13731 -0.00003 -3.13864 0.00267 0.00195 -3.13993 -0.00154 3.13566 -3.13793 -0.00073 -2.09924 2.09401 -0.00219 1.04264 -1.04730 3.13969</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">0.000047 0.000010 0.003053 0.000649</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">-3.118623e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 11 4 5 13 14 6 7 15 16 9 8 17 10 11 10 18 19 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.5098 1.3972 1.2692 1.5247 1.559 1.1038 1.1059 1.4171 1.4001 1.1041 1.1006 1.4094 1.428 1.0952 1.4261 1.4967 1.408 1.0932 1.0951 1.5285 1.1061 1.1062 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">5 4 4 4 5 5 13 3 3 6 1 1 1 3 3 15 1 1 4 4 4 8 7 7 10 6 6 10 8 8 9 2 2 8 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">6 5 13 14 13 14 14 6 7 7 3 15 16 15 16 16 4 9 9 8 17 17 10 11 11 10 18 18 9 19 19 8 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">106.8514 102.5213 112.8757 110.9341 111.4267 111.4737 107.6409 108.706 131.5701 119.6891 106.8423 106.5632 106.5554 112.3784 114.1023 109.8996 113.3024 124.1591 122.5371 119.4361 120.1822 120.3815 119.3454 122.4332 118.2213 117.1652 120.882 121.9521 121.8251 117.4098 120.7646 121.0348 120.0674 118.8978 111.1663 111.1352 108.8621 107.5436 109.0545 109.0322</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 6 6 5 5 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 1 1 4 4 4 4 17 17 7 7 11 11 7 7 10 10 6 6 18 18 2 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">5 5 5 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">3 15 16 4 9 6 7 6 7 6 7 1 15 16 1 15 16 1 15 16 1 9 1 9 8 17 8 17 10 18 10 18 10 11 10 11 9 19 9 19 2 12 2 12 8 19 8 19 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">12.5017 -107.8322 134.8532 -6.8571 173.5621 9.2408 -172.9681 129.2314 -52.9776 -109.8669 67.9241 -13.0063 103.5288 -130.4952 -133.9986 -17.4635 108.5125 105.7224 -137.7424 -11.7665 -1.8307 177.7578 -179.9284 -0.3399 -177.6562 2.2065 -0.0648 179.7979 179.9547 -0.3369 0.4115 -179.8802 0.3712 -179.6869 -179.4913 0.4506 -0.2965 179.9452 179.7591 0.0008 -179.8367 0.1437 0.1059 -179.9138 -0.0889 179.6615 -179.7939 -0.0435 -120.2664 119.9826 -0.1185 59.7531 -59.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="2.8565"
                                 y3="0.7716"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4756"
                                 y3="0.7714"
                                 z3="0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.2089"
                                 y3="-1.5661"
                                 z3="-0.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.0462"
                                 y3="-0.6562"
                                 z3="-0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.3190"
                                 y3="-0.5708"
                                 z3="0.2204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.4898"
                                 y3="0.6579"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3050"
                                 y3="-0.9491"
                                 z3="-0.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2100"
                                 y3="0.1154"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6138"
                                 y3="1.7258"
                                 z3="-0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7535"
                                 y3="1.4442"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6395"
                                 y3="-0.1538"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1509"
                                 y3="-1.5901"
                                 z3="0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.1760"
                                 y3="-2.3979"
                                 z3="0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3181"
                                 y3="-1.9450"
                                 z3="-1.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.5780"
                                 y3="-0.6176"
                                 z3="1.2860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.2284"
                                 y3="-0.7688"
                                 z3="-0.3565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.6153"
                                 y3="-1.9875"
                                 z3="-0.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9698"
                                 y3="2.7498"
                                 z3="-0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.4526"
                                 y3="2.2769"
                                 z3="0.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7995"
                                 y3="-2.1170"
                                 z3="0.9079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8377"
                                 y3="-2.1031"
                                 z3="-0.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2453"
                                 y3="-1.5801"
                                 z3="0.0409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4072243 0.5797550 0.4724455</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.92015 -9.91838 -9.91730 -9.91281 -9.91091 -9.91083 -9.88943 -1.01535 -0.94710 -0.80411 -0.74825 -0.71329 -0.68106 -0.66073 -0.59992 -0.56635 -0.56237 -0.49586 -0.47386 -0.46082 -0.44936 -0.42400 -0.40861 -0.40035 -0.38833 -0.37361 -0.36722 -0.35516 -0.35423 -0.34512 -0.32997 -0.32369 -0.31920 -0.30163 -0.27883 -0.23972 -0.20308 -0.18954</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08152 -0.04795 0.01272 0.05555 0.06681 0.08568 0.09834 0.10553 0.11673 0.12972 0.14170 0.14908 0.15592 0.15979 0.17507 0.17943 0.18391 0.19725 0.21219 0.21476 0.23604 0.23871 0.24363 0.25394 0.25675 0.27614 0.28503 0.28812 0.30706 0.30971 0.32214 0.33557 0.33702 0.35122 0.36325 0.37018 0.38079 0.38686 0.39792 0.41405 0.42052 0.43000 0.44331 0.45406 0.46815 0.48747 0.49690 0.50178 0.51309 0.55331 0.55813 0.58927 0.64572 0.65301 0.66748 0.69262 0.74265 0.75035 0.77207 0.80976 0.82479 0.84908 0.88491 0.90012 0.91284 0.93317 0.94456 0.96795 0.98645 1.01579 1.05153 1.07066 1.08890 1.10451 1.11436 1.12922 1.14870 1.17195 1.21194 1.26772 1.33916 1.39409 1.44347 1.67204 1.77569 22.28515 22.49598 22.51875 22.56128 22.59832 22.62515 22.64407 22.69564 22.73591 22.81429 41.55049 41.55926</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.80651 -18.73788 -9.97525 -9.96774 -9.96130 -9.92015 -9.91838 -9.91730 -9.91281 -9.91091 -9.91083 -9.88943 -1.01535 -0.94710 -0.80411 -0.74825 -0.71329 -0.68106 -0.66073 -0.59992 -0.56635 -0.56237 -0.49586 -0.47386 -0.46082 -0.44936 -0.42400 -0.40861 -0.40035 -0.38833 -0.37361 -0.36722 -0.35516 -0.35423 -0.34512 -0.32997 -0.32369 -0.31920 -0.30163 -0.27883 -0.23972 -0.20308 -0.18954 -0.08152 -0.04795 0.01272 0.05555 0.06681 0.08568 0.09834 0.10553 0.11673 0.12972 0.14170 0.14908 0.15592 0.15979 0.17507 0.17943 0.18391 0.19725 0.21219 0.21476 0.23604 0.23871 0.24363 0.25394 0.25675 0.27614 0.28503 0.28812 0.30706 0.30971 0.32214 0.33557 0.33702 0.35122 0.36325 0.37018 0.38079 0.38686 0.39792 0.41405 0.42052 0.43000 0.44331 0.45406 0.46815 0.48747 0.49690 0.50178 0.51309 0.55331 0.55813 0.58927 0.64572 0.65301 0.66748 0.69262 0.74265 0.75035 0.77207 0.80976 0.82479 0.84908 0.88491 0.90012 0.91284 0.93317 0.94456 0.96795 0.98645 1.01579 1.05153 1.07066 1.08890 1.10451 1.11436 1.12922 1.14870 1.17195 1.21194 1.26772 1.33916 1.39409 1.44347 1.67204 1.77569 22.28515 22.49598 22.51875 22.56128 22.59832 22.62515 22.64407 22.69564 22.73591 22.81429 41.55049 41.55926</array>
                     <matrix cols="140"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="140">1.13233 0.85931 0.95131 0.89089 1.03371 1.10913 1.29980 0.21553 0.27846 0.44375 1.13249 0.85920 0.97325 0.85832 1.22462 1.20442 0.95333 0.33964 0.32439 0.35534 1.17416 0.81419 0.72534 0.63116 0.86594 0.91566 0.94427 0.08429 0.14907 0.25910 1.17424 0.81387 0.75254 0.35265 0.94111 0.90092 0.81206 -0.07677 -0.12715 0.22260 1.17434 0.81412 0.74751 0.60705 0.93473 0.71225 0.96981 0.12362 0.04554 0.20123 1.17437 0.81377 0.78042 0.27488 0.78824 0.98314 0.81003 0.01247 -0.01822 0.17755 1.17431 0.81385 0.74810 0.58860 0.93364 0.95270 0.75996 0.10209 0.21354 0.23595 1.17426 0.81388 0.75473 0.40138 0.91792 0.92515 0.81144 -0.11822 -0.28152 0.22829 1.17428 0.81408 0.74750 0.53537 0.92544 0.94519 0.79026 0.01387 0.16124 0.24761 1.17438 0.81400 0.75587 0.55228 0.93942 0.94660 0.73119 0.12797 0.11750 0.21069 1.17458 0.81381 0.79253 0.32585 0.91504 0.89602 0.67443 0.07474 0.08251 0.17862 1.17417 0.81423 0.72802 0.70688 0.93995 0.88756 0.92394 0.25935 0.17053 0.19667 0.51403 0.23853 0.51521 0.23495 0.51886 0.25799 0.51909 0.25044 0.52114 0.21402 0.51574 0.22344 0.51274 0.20135 0.51114 0.25382 0.51108 0.25367 0.50867 0.22450</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5721 -3.7843 0.1956</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2076</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.3875 -63.7796 -70.3342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0989 1.0546 0.0600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5537 7.0542 0.4996 1.0989 1.0546 0.0600</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2692 20.3048 -0.4800 1.6502 -44.5483 1.9737 1.8578 0.6878 -0.0084 0.5252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2380.2899 -593.5730 -93.2595 21.1947 4.9545 -13.6994 -3.1566 -0.8373 0.4850 -490.3306 -378.1896 -122.7483 0.9083 -0.2075 -6.1274</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="2.885288"
                                 y3="0.800868"
                                 z3="0.016644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.545007"
                                 y3="0.840164"
                                 z3="0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.287577"
                                 y3="-1.588805"
                                 z3="-0.059952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.062108"
                                 y3="-0.683226"
                                 z3="-0.006062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.458804"
                                 y3="-0.586837"
                                 z3="0.17389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.494573"
                                 y3="0.666182"
                                 z3="0.011384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.307754"
                                 y3="-0.972335"
                                 z3="-0.014654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.251262"
                                 y3="0.099454"
                                 z3="-0.004282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.594473"
                                 y3="1.750683"
                                 z3="0.013613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.779979"
                                 y3="1.445334"
                                 z3="0.006597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.72987"
                                 y3="-0.132702"
                                 z3="-0.005628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2520"
                                 y3="-1.569197"
                                 z3="-0.015218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.272082"
                                 y3="-2.378125"
                                 z3="0.711487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.369522"
                                 y3="-2.084593"
                                 z3="-1.045144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.863894"
                                 y3="-0.645652"
                                 z3="1.199262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.276693"
                                 y3="-0.672888"
                                 z3="-0.557528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.650925"
                                 y3="-2.01223"
                                 z3="-0.031476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.958018"
                                 y3="2.781554"
                                 z3="0.025292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.530912"
                                 y3="2.242396"
                                 z3="0.013445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.899973"
                                 y3="-2.128033"
                                 z3="0.872044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.903505"
                                 y3="-2.114264"
                                 z3="-0.912463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.352245"
                                 y3="-1.547847"
                                 z3="-0.013114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.430435 0.000000 2.464481 6.318434 0.000000 2.350965 4.852450 1.524714 0.000000 1.509760 7.149805 1.558972 2.405374 0.000000 1.397232 5.042594 2.391424 1.417121 2.335523 0.000000 3.652498 3.710148 2.667926 1.400064 3.790925 2.435938 0.000000 4.195649 2.410382 3.921314 2.442186 4.763136 2.803754 1.427952 0.000000 2.479917 4.238456 3.744889 2.478503 3.700551 1.409371 2.868734 2.476614 0.000000 3.721507 2.830486 4.315128 2.814998 4.703720 2.404306 2.463447 1.426050 1.407979 0.000000 5.692280 1.269235 5.224745 3.831732 6.207910 4.299351 2.563534 1.496723 3.820833 2.508471 0.000000 6.579098 2.427165 5.539792 4.404152 6.784959 5.246673 3.004135 2.605277 5.081121 3.898559 1.528473 0.000000 3.311319 6.685894 1.103804 2.202634 2.214957 3.219079 3.026397 4.366312 4.510926 4.942751 5.529529 5.630092 0.000000 3.117579 6.680538 1.105950 2.180104 2.217172 3.073850 3.076822 4.354715 4.356731 4.846226 5.558262 5.738283 1.783650 0.000000 2.109189 7.650889 2.227091 3.050283 1.104059 2.957304 4.356945 5.307403 4.223422 5.230701 6.722545 7.277626 2.402761 3.056315 0.000000 2.106570 7.986231 2.245678 3.261560 1.100599 3.139579 4.626179 5.609000 4.445068 5.511354 7.048994 7.601229 2.921763 2.422392 1.804842 0.000000 4.518920 4.063606 2.968989 2.168267 4.354744 3.432038 1.095186 2.195531 3.963907 3.460181 2.802731 2.638585 3.038065 3.186827 4.875023 5.133419 0.000000 2.763613 4.903757 4.568920 3.466485 4.197865 2.182403 3.961749 3.474975 1.093159 2.192365 4.700464 6.054331 5.368418 5.178568 4.644143 4.825603 5.056905 0.000000 4.645518 2.454179 5.409653 3.909398 5.738255 3.411453 3.439680 2.161184 2.181524 1.095105 2.660630 4.182249 6.024885 5.920881 6.233051 6.523278 4.344909 2.546685 0.000000 6.540597 3.159994 5.298118 4.307740 6.580026 5.278295 2.973461 2.906526 5.290793 4.244093 2.186455 1.106098 5.180586 5.607591 6.932130 7.460942 2.426515 6.301200 4.659631 0.000000 6.547622 3.158160 5.286796 4.312252 6.632659 5.284644 2.974556 2.907791 5.294458 4.245559 2.186112 1.106162 5.430794 5.274780 7.239744 7.332038 2.420881 6.305535 4.660665 1.784563 0.000000 7.609154 2.520798 6.640113 5.482959 7.872165 6.252024 4.085232 3.511378 5.945674 4.660538 2.152857 1.100454 6.715363 6.821681 8.353966 8.690253 3.730382 6.851575 4.725099 1.797001 1.796804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3548920 0.5504298 0.4503484</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= 138 138 138 138 138 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="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= 4278 NPrTT= 22018 LenC2= 4027 LenP2D= 14239.</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= 140 RedAO= T EigKep= 5.25D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 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">-536.588683940726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.594144106379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005460165652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.724392320095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130248213716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.765082828869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040690508774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.800862014215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035779185346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801752405940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890391725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801857135568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104729629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801899804988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042669420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801901916925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002111937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831349750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070567174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831370274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831460543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831482846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831491466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831492060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831492074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.801831492094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-536.801831492</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">5.351173437289e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.578151596393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.432493742429e+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=50194279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79354 IEndB=       79354 NGot=  2818572288 MDV=  2769779550</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779550 LenY=  2769759509</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=   9870 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">1.40536866e+00 -1.48887359e+00 7.69582409e-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 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008618149 0.016246434 -0.004976280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021719016 0.027486239 0.000267667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008018369 -0.002939952 -0.000245145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016864658 -0.015124823 0.000472646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038691627 -0.025668254 0.005948084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006828408 0.013279106 -0.001957624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011281197 -0.005777445 -0.000182016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007520095 -0.002577982 0.000029093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006304219 0.017924493 -0.000087690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010715 0.011151705 -0.000612334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012702008 -0.016958430 0.000533986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039769 0.004394117 0.000314944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734557 -0.005844550 0.001635308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001285755 -0.006445572 -0.005675368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729740 -0.000062053 0.006570431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005030010 0.003827709 -0.002229708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347204 -0.005195000 0.000166457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003304014 0.005701531 0.000125181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007328562 -0.000533764 0.000317341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531314 -0.007620396 0.003415748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004310964 -0.007546267 -0.003797057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003892471 0.002283153 -0.000033664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038691627</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009807535</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">-536.815442150680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460890198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018739519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460755091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460986815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460997796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815461004032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815461004361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815461004391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815461004407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-536.815461004</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">5.342010059827e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.550693266724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.301506968255e+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=50194279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79354 IEndB=       79354 NGot=  2818572288 MDV=  2769779550</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779550 LenY=  2769759509</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=   9870 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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.804915 -18.742929 -9.982866 -9.973709 -9.969812 -9.929929 -9.927947 -9.924193 -9.917132 -9.916149 -9.915174 -9.896016 -0.986078 -0.937001 -0.790337 -0.735469 -0.703370 -0.676857 -0.659242 -0.594773 -0.558645 -0.555239 -0.490530 -0.461793 -0.452975 -0.447502 -0.422821 -0.404977 -0.393023 -0.383884 -0.365648 -0.363965 -0.356798 -0.351511 -0.349504 -0.328159 -0.320355 -0.314447 -0.298090 -0.276648 -0.237252 -0.200189 -0.194187 -0.085172 -0.049642 0.003191 0.028583 0.063184 0.081617 0.092385 0.096428 0.109722 0.127045 0.137233 0.142985 0.146141 0.151668 0.168161 0.172199 0.185723 0.190118 0.203462 0.208905 0.222756 0.237383 0.241810 0.247603 0.256355 0.269382 0.280523 0.287284 0.292310 0.307652 0.312863 0.322642 0.334557 0.343293 0.354390 0.367144 0.370657 0.379438 0.386769 0.399553 0.415483 0.420075 0.437746 0.444821 0.452456 0.471364 0.477168 0.496263 0.513925 0.526316 0.542349 0.571952 0.618870 0.636108 0.646873 0.682563 0.729614 0.750680 0.761633 0.792526 0.822155 0.840474 0.872280 0.899319 0.911136 0.921929 0.940335 0.966008 0.978612 1.009844 1.034118 1.058787 1.065271 1.097430 1.111138 1.133068 1.145780 1.159078 1.210225 1.258412 1.338537 1.394442 1.433094 1.669203 1.756446 22.279458 22.487760 22.510419 22.557098 22.590623 22.615051 22.626982 22.667688 22.718810 22.781959 41.541930 41.550530</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.116579 29.117363 15.957002 15.954118 15.958942 15.956639 15.953341 15.953850 15.954111 15.954514 15.954961 15.954755 2.452956 2.614153 1.589893 1.559146 1.691339 1.617013 1.559969 1.572250 1.487062 1.588812 1.544459 1.412983 1.313963 1.241797 1.560350 1.234409 1.014691 1.406876 1.235115 1.454632 1.587452 1.271913 1.449702 1.563215 1.903872 1.494225 1.881853 1.670543 1.174876 1.817016 2.347793 1.871550 1.390874 1.852743 1.995105 1.201106 1.097122 1.174825 1.665652 1.481317 1.167911 1.237481 1.417823 1.434147 1.330306 1.629394 1.112016 1.136547 1.395698 1.402404 1.388506 1.793266 1.440925 1.192136 1.400802 1.154489 1.554459 1.649701 1.338876 1.939799 1.417761 1.487870 2.141338 1.361405 1.856596 1.858450 1.819231 1.964978 1.902669 1.784083 2.171634 1.507301 2.115774 1.965824 2.354905 1.666873 2.684336 1.881375 1.531324 1.657555 2.378893 2.336266 2.156270 3.488498 2.244945 2.594781 2.299535 2.480869 2.130029 2.675341 2.681247 2.641624 2.574632 2.696650 2.863615 3.031884 2.812879 2.965781 2.885871 2.951845 2.771511 2.535742 2.977737 2.583351 2.897440 2.728666 2.720009 2.944864 2.760365 2.643331 2.730716 2.707303 2.843633 2.919269 5.114612 5.389538 57.411223 57.413986 57.403555 57.409193 57.410414 57.392350 57.387098 57.384126 57.397756 57.383932 105.841529 105.844860</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.342010059827D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT812.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T19:37:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.214222 -0.224998 -0.563175 0.233936 -0.330211 0.203347 -0.522738 0.372683 -0.354857 -0.369903 0.071884 -0.801307 0.247435 0.249836 0.223149 0.230469 0.264840 0.260821 0.285903 0.235040 0.235246 0.266822</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="38">-9.92993 -9.92795 -9.92419 -9.91713 -9.91615 -9.91517 -9.89602 -0.98608 -0.93700 -0.79034 -0.73547 -0.70337 -0.67686 -0.65924 -0.59477 -0.55864 -0.55524 -0.49053 -0.46179 -0.45297 -0.44750 -0.42282 -0.40498 -0.39302 -0.38388 -0.36565 -0.36397 -0.35680 -0.35151 -0.34950 -0.32816 -0.32036 -0.31445 -0.29809 -0.27665 -0.23725 -0.20019 -0.19419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08517 -0.04964 0.00319 0.02858 0.06318 0.08162 0.09239 0.09643 0.10972 0.12704 0.13723 0.14298 0.14614 0.15167 0.16816 0.17220 0.18572 0.19012 0.20346 0.20891 0.22276 0.23738 0.24181 0.24760 0.25635 0.26938 0.28052 0.28728 0.29231 0.30765 0.31286 0.32264 0.33456 0.34329 0.35439 0.36714 0.37066 0.37944 0.38677 0.39955 0.41548 0.42008 0.43775 0.44482 0.45246 0.47136 0.47717 0.49626 0.51393 0.52632 0.54235 0.57195 0.61887 0.63611 0.64687 0.68256 0.72961 0.75068 0.76163 0.79253 0.82216 0.84047 0.87228 0.89932 0.91114 0.92193 0.94033 0.96601 0.97861 1.00984 1.03412 1.05879 1.06527 1.09743 1.11114 1.13307 1.14578 1.15908 1.21022 1.25841 1.33854 1.39444 1.43309 1.66920 1.75645 22.27946 22.48776 22.51042 22.55710 22.59062 22.61505 22.62698 22.66769 22.71881 22.78196 41.54193 41.55053</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.80492 -18.74293 -9.98287 -9.97371 -9.96981 -9.92993 -9.92795 -9.92419 -9.91713 -9.91615 -9.91517 -9.89602 -0.98608 -0.93700 -0.79034 -0.73547 -0.70337 -0.67686 -0.65924 -0.59477 -0.55864 -0.55524 -0.49053 -0.46179 -0.45297 -0.44750 -0.42282 -0.40498 -0.39302 -0.38388 -0.36565 -0.36397 -0.35680 -0.35151 -0.34950 -0.32816 -0.32036 -0.31445 -0.29809 -0.27665 -0.23725 -0.20019 -0.19419 -0.08517 -0.04964 0.00319 0.02858 0.06318 0.08162 0.09239 0.09643 0.10972 0.12704 0.13723 0.14298 0.14614 0.15167 0.16816 0.17220 0.18572 0.19012 0.20346 0.20891 0.22276 0.23738 0.24181 0.24760 0.25635 0.26938 0.28052 0.28728 0.29231 0.30765 0.31286 0.32264 0.33456 0.34329 0.35439 0.36714 0.37066 0.37944 0.38677 0.39955 0.41548 0.42008 0.43775 0.44482 0.45246 0.47136 0.47717 0.49626 0.51393 0.52632 0.54235 0.57195 0.61887 0.63611 0.64687 0.68256 0.72961 0.75068 0.76163 0.79253 0.82216 0.84047 0.87228 0.89932 0.91114 0.92193 0.94033 0.96601 0.97861 1.00984 1.03412 1.05879 1.06527 1.09743 1.11114 1.13307 1.14578 1.15908 1.21022 1.25841 1.33854 1.39444 1.43309 1.66920 1.75645 22.27946 22.48776 22.51042 22.55710 22.59062 22.61505 22.62698 22.66769 22.71881 22.78196 41.54193 41.55053</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="140">1.13241 0.85926 0.95396 0.90488 1.01242 1.09316 1.29937 0.22645 0.30906 0.46384 1.13254 0.85916 0.97586 0.86678 1.22473 1.18125 0.95726 0.35441 0.32020 0.36216 1.17424 0.81421 0.72290 0.66050 0.84131 0.90479 0.94036 0.08257 0.15822 0.24665 1.17432 0.81396 0.75017 0.40060 0.92106 0.88187 0.80868 -0.07597 -0.13000 0.23029 1.17447 0.81411 0.74986 0.63301 0.90586 0.68554 0.97530 0.11278 0.04928 0.20822 1.17447 0.81382 0.77878 0.33712 0.77336 0.96525 0.79473 0.01164 -0.04316 0.18706 1.17436 0.81391 0.74701 0.60336 0.91872 0.94197 0.75693 0.09317 0.20659 0.24352 1.17434 0.81396 0.75024 0.45615 0.89722 0.90987 0.80383 -0.10863 -0.26694 0.23844 1.17432 0.81413 0.74720 0.54520 0.91181 0.93383 0.79063 0.03229 0.14789 0.25360 1.17442 0.81402 0.75613 0.56540 0.93532 0.93824 0.72342 0.11650 0.10780 0.21553 1.17465 0.81386 0.79161 0.35034 0.90027 0.88732 0.66363 0.07091 0.07040 0.18361 1.17420 0.81426 0.72624 0.71696 0.93685 0.88124 0.91733 0.25734 0.16713 0.20039 0.51046 0.24702 0.51061 0.24358 0.51512 0.25474 0.51551 0.25103 0.51657 0.23114 0.51094 0.23352 0.50882 0.20871 0.50564 0.25869 0.50564 0.25874 0.50597 0.23188</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 C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.254807 -0.234359 -0.545743 0.225021 -0.308436 0.206920 -0.499544 0.331512 -0.350893 -0.346785 0.093390 -0.791936 0.242517 0.245804 0.230138 0.233464 0.252284 0.255534 0.282473 0.235675 0.235620 0.262152</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">1.48184561e+00 -1.60968078e+00 5.20464250e-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">3.7665 -4.0914 0.1323</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5627</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.3665 -64.0631 -70.9771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1552 0.6167 0.0473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8976 6.4058 -0.5082 1.1552 0.6167 0.0473</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.8119 17.6239 -2.0479 2.1562 -49.7654 0.7149 3.4084 0.2190 -0.5294 -0.1692</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2467.1453 -606.9064 -93.4616 31.8772 -9.1727 -2.8701 -3.2918 -10.2546 -1.7593 -515.5992 -396.6714 -125.2328 -0.7504 -3.8089 -4.7280</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">-536.815461</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.433E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.331E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3847091,4.7625583,-0.3778492,0.8588625,0.4585068,0.0351749</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4818456 -1.6096808 0.0520464</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="2.88528787"
                        y3="0.8008685"
                        z3="0.01664363">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000052463 -0.000015848 0.000003041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017917 -0.000012222 -0.000002360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006871 0.000045101 0.000009973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051304 -0.000039673 -0.000009584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013595 0.000032603 0.000005884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000118605 0.000008651 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003913 0.000011164 0.000006569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041063 0.000008391 0.000001520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027344 -0.000011215 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014822 0.000010887 0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000049581 -0.000027710 -0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008280 0.000054640 0.000004579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000196 -0.000003787 -0.000004302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004650 -0.000004813 0.000002754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000704 -0.000001474 -0.000004325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001934 -0.000010624 0.000003885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005814 0.000005161 0.000000278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005737 -0.000006122 -0.000003322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007872 -0.000010086 -0.000003949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000085 -0.000009386 -0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000445 -0.000009838 -0.000000808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006793 -0.000013801 -0.000001084</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.54500717"
                        y3="0.84016426"
                        z3="0.00066415"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.28757669"
                        y3="-1.58880539"
                        z3="-0.05995159"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0621082"
                        y3="-0.68322572"
                        z3="-0.00606237"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.45880377"
                        y3="-0.58683732"
                        z3="0.1738896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.49457273"
                        y3="0.66618178"
                        z3="0.01138365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.30775396"
                        y3="-0.97233454"
                        z3="-0.01465442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25126234"
                        y3="0.09945433"
                        z3="-0.00428218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59447343"
                        y3="1.7506826"
                        z3="0.01361288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77997854"
                        y3="1.44533423"
                        z3="0.0065969"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72986986"
                        y3="-0.13270237"
                        z3="-0.00562814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25199963"
                        y3="-1.56919746"
                        z3="-0.01521809"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.27208156"
                        y3="-2.37812536"
                        z3="0.71148655"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.36952236"
                        y3="-2.08459344"
                        z3="-1.04514371"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.86389437"
                        y3="-0.64565178"
                        z3="1.19926244"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.27669266"
                        y3="-0.67288756"
                        z3="-0.5575277"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.65092523"
                        y3="-2.01222996"
                        z3="-0.03147557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.95801787"
                        y3="2.78155387"
                        z3="0.0252919"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5309124"
                        y3="2.24239554"
                        z3="0.01344467"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.89997296"
                        y3="-2.12803264"
                        z3="0.87204391"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9035048"
                        y3="-2.1142641"
                        z3="-0.91246264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.35224462"
                        y3="-1.54784747"
                        z3="-0.01311385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10O2)]</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="2.88529"
                        y3="0.80087"
                        z3="0.01664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.54501"
                        y3="0.84016"
                        z3="0.00066"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.28758"
                        y3="-1.58881"
                        z3="-0.05995"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.06211"
                        y3="-0.68323"
                        z3="-0.00606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.4588"
                        y3="-0.58684"
                        z3="0.17389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.49457"
                        y3="0.66618"
                        z3="0.01138"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.30775"
                        y3="-0.97234"
                        z3="-0.01465"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25126"
                        y3="0.09945"
                        z3="-0.00428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59447"
                        y3="1.75068"
                        z3="0.01361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77998"
                        y3="1.44533"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72987"
                        y3="-0.1327"
                        z3="-0.00563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2520"
                        y3="-1.5692"
                        z3="-0.01522"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.27208"
                        y3="-2.37813"
                        z3="0.71149"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.36952"
                        y3="-2.08459"
                        z3="-1.04514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.86389"
                        y3="-0.64565"
                        z3="1.19926"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.27669"
                        y3="-0.67289"
                        z3="-0.55753"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.65093"
                        y3="-2.01223"
                        z3="-0.03148"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.95802"
                        y3="2.78155"
                        z3="0.02529"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.53091"
                        y3="2.2424"
                        z3="0.01345"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.89997"
                        y3="-2.12803"
                        z3="0.87204"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90351"
                        y3="-2.11426"
                        z3="-0.91246"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.35224"
                        y3="-1.54785"
                        z3="-0.01311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/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-9459.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=000145220-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000145220</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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000114 0.000023 0.004577 0.001562</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">-7.489392e-08</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">649.5261026752</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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="2.885288"
                                 y3="0.800868"
                                 z3="0.016644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.545007"
                                 y3="0.840164"
                                 z3="0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.287577"
                                 y3="-1.588805"
                                 z3="-0.059952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.062108"
                                 y3="-0.683226"
                                 z3="-0.006062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.458804"
                                 y3="-0.586837"
                                 z3="0.17389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.494573"
                                 y3="0.666182"
                                 z3="0.011384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.307754"
                                 y3="-0.972335"
                                 z3="-0.014654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.251262"
                                 y3="0.099454"
                                 z3="-0.004282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.594473"
                                 y3="1.750683"
                                 z3="0.013613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.779979"
                                 y3="1.445334"
                                 z3="0.006597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.72987"
                                 y3="-0.132702"
                                 z3="-0.005628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2520"
                                 y3="-1.569197"
                                 z3="-0.015218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.272082"
                                 y3="-2.378125"
                                 z3="0.711487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.369522"
                                 y3="-2.084593"
                                 z3="-1.045144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.863894"
                                 y3="-0.645652"
                                 z3="1.199262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.276693"
                                 y3="-0.672888"
                                 z3="-0.557528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.650925"
                                 y3="-2.01223"
                                 z3="-0.031476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.958018"
                                 y3="2.781554"
                                 z3="0.025292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.530912"
                                 y3="2.242396"
                                 z3="0.013445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.899973"
                                 y3="-2.128033"
                                 z3="0.872044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.903505"
                                 y3="-2.114264"
                                 z3="-0.912463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.352245"
                                 y3="-1.547847"
                                 z3="-0.013114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.430435 0.000000 2.464480 6.318433 0.000000 2.350965 4.852450 1.524714 0.000000 1.509759 7.149805 1.558972 2.405374 0.000000 1.397232 5.042594 2.391424 1.417121 2.335523 0.000000 3.652499 3.710147 2.667926 1.400064 3.790926 2.435939 0.000000 4.195648 2.410382 3.921313 2.442186 4.763136 2.803754 1.427952 0.000000 2.479918 4.238456 3.744889 2.478504 3.700551 1.409371 2.868735 2.476614 0.000000 3.721508 2.830485 4.315128 2.814998 4.703721 2.404306 2.463447 1.426050 1.407979 0.000000 5.692280 1.269234 5.224745 3.831733 6.207910 4.299352 2.563535 1.496723 3.820833 2.508470 0.000000 6.579098 2.427164 5.539792 4.404152 6.784960 5.246673 3.004135 2.605277 5.081121 3.898559 1.528473 0.000000 3.311318 6.685894 1.103804 2.202634 2.214957 3.219079 3.026397 4.366311 4.510926 4.942751 5.529530 5.630093 0.000000 3.117578 6.680537 1.105949 2.180104 2.217172 3.073849 3.076822 4.354714 4.356731 4.846225 5.558261 5.738283 1.783650 0.000000 2.109188 7.650889 2.227091 3.050282 1.104058 2.957304 4.356944 5.307403 4.223423 5.230701 6.722544 7.277626 2.402759 3.056314 0.000000 2.106570 7.986232 2.245678 3.261561 1.100600 3.139580 4.626179 5.609000 4.445069 5.511355 7.048994 7.601229 2.921763 2.422392 1.804842 0.000000 4.518920 4.063606 2.968989 2.168266 4.354744 3.432039 1.095185 2.195530 3.963908 3.460181 2.802732 2.638586 3.038066 3.186826 4.875022 5.133419 0.000000 2.763614 4.903757 4.568920 3.466485 4.197865 2.182403 3.961749 3.474975 1.093159 2.192366 4.700464 6.054331 5.368418 5.178568 4.644143 4.825604 5.056905 0.000000 4.645518 2.454179 5.409653 3.909399 5.738255 3.411453 3.439680 2.161185 2.181523 1.095105 2.660630 4.182249 6.024885 5.920881 6.233050 6.523279 4.344909 2.546685 0.000000 6.540597 3.159995 5.298118 4.307740 6.580027 5.278296 2.973461 2.906526 5.290793 4.244093 2.186456 1.106099 5.180587 5.607591 6.932130 7.460942 2.426515 6.301201 4.659632 0.000000 6.547622 3.158159 5.286796 4.312252 6.632659 5.284644 2.974556 2.907791 5.294458 4.245559 2.186112 1.106162 5.430795 5.274779 7.239744 7.332038 2.420881 6.305536 4.660666 1.784564 0.000000 7.609154 2.520797 6.640114 5.482959 7.872166 6.252024 4.085232 3.511378 5.945674 4.660537 2.152857 1.100454 6.715364 6.821681 8.353966 8.690254 3.730383 6.851575 4.725100 1.797002 1.796804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10O2</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="2.888795"
                                 y3="0.8612"
                                 z3="-0.033006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.541352"
                                 y3="0.891892"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.293658"
                                 y3="-1.52981"
                                 z3="-0.083487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.067564"
                                 y3="-0.625432"
                                 z3="-0.023936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.465911"
                                 y3="-0.524403"
                                 z3="0.129522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.498294"
                                 y3="0.724643"
                                 z3="-0.022251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.301904"
                                 y3="-0.916406"
                                 z3="-0.015464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.246752"
                                 y3="0.154188"
                                 z3="-0.003819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.596746"
                                 y3="1.807939"
                                 z3="-0.019319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.777272"
                                 y3="1.500732"
                                 z3="-0.009088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.724962"
                                 y3="-0.079918"
                                 z3="0.012594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.245145"
                                 y3="-1.51713"
                                 z3="0.020444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.287531"
                                 y3="-2.312751"
                                 z3="0.694555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.365749"
                                 y3="-2.03361"
                                 z3="-1.065379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.882037"
                                 y3="-0.574213"
                                 z3="1.150944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.276044"
                                 y3="-0.615414"
                                 z3="-0.609885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.643773"
                                 y3="-1.956856"
                                 z3="-0.020033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.958946"
                                 y3="2.839349"
                                 z3="-0.020036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.529208"
                                 y3="2.296834"
                                 z3="-0.000765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.882855"
                                 y3="-2.068154"
                                 z3="0.90846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.905509"
                                 y3="-2.06913"
                                 z3="-0.875959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.345333"
                                 y3="-1.497213"
                                 z3="0.034162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3548923 0.5504297 0.4503484</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= 4278 NPrTT= 22018 LenC2= 4027 LenP2D= 14239.</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= 140 RedAO= T EigKep= 5.25D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 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">-536.613786376389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.595240932286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018545444103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.739655332247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144414399961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.778273692259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038618360012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.813791053624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035517361365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815332493324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001541439699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815451978338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119485014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815482266436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030288099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815484467650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002201214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460471268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023996382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460307366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460592739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460614257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460621455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460622025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460622078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.815460622085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-536.815460622</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">5.342010082803e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.550693258715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.301506871370e+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=50194511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79586 IEndB=       79586 NGot=  2818572288 MDV=  2769779318</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779318 LenY=  2769759277</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=   9870 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= 2818571924 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=50121518.</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= 9870 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= 6.04D-15 1.45D-09 XBig12= 5.24D+02 1.94D+01.</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= 6.04D-15 1.45D-09 XBig12= 2.19D+02 3.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 9.18D-01 9.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 5.81D-04 2.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 6.68D-08 2.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 9.86D-12 3.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 2.56D-15 4.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.81D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 314 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 115.64 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">174.739 -4.197 114.193 0.029 0.210 57.980</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.823 -14.299 230.711 -1.426 0.050 90.375</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">PT557S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T19:39:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.80492 -18.74293 -9.98287 -9.97371 -9.96981 -9.92993 -9.92795 -9.92419 -9.91713 -9.91615 -9.91517 -9.89602 -0.98608 -0.93700 -0.79034 -0.73547 -0.70337 -0.67686 -0.65924 -0.59477 -0.55864 -0.55524 -0.49053 -0.46179 -0.45297 -0.44750 -0.42282 -0.40498 -0.39302 -0.38388 -0.36565 -0.36396 -0.35680 -0.35151 -0.34950 -0.32816 -0.32036 -0.31445 -0.29809 -0.27665 -0.23725 -0.20019 -0.19419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08517 -0.04964 0.00319 0.02858 0.06318 0.08162 0.09239 0.09643 0.10972 0.12704 0.13723 0.14299 0.14614 0.15167 0.16816 0.17220 0.18572 0.19012 0.20346 0.20890 0.22276 0.23738 0.24181 0.24760 0.25636 0.26938 0.28052 0.28728 0.29231 0.30765 0.31286 0.32264 0.33455 0.34329 0.35439 0.36714 0.37066 0.37944 0.38676 0.39955 0.41548 0.42008 0.43774 0.44482 0.45246 0.47136 0.47717 0.49626 0.51393 0.52632 0.54235 0.57195 0.61887 0.63611 0.64687 0.68257 0.72961 0.75068 0.76163 0.79253 0.82216 0.84047 0.87228 0.89932 0.91114 0.92193 0.94033 0.96601 0.97861 1.00984 1.03412 1.05879 1.06527 1.09743 1.11114 1.13307 1.14578 1.15908 1.21022 1.25841 1.33854 1.39444 1.43309 1.66920 1.75645 22.27946 22.48776 22.51042 22.55710 22.59062 22.61505 22.62698 22.66769 22.71881 22.78196 41.54193 41.55053</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 C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.254812 -0.234358 -0.545748 0.225003 -0.308444 0.206945 -0.499542 0.331510 -0.350893 -0.346785 0.093388 -0.791935 0.242518 0.245806 0.230141 0.233466 0.252286 0.255535 0.282474 0.235675 0.235619 0.262152</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.254812 -0.234358 -0.057424 0.225003 0.155163 0.206945 -0.247256 0.331510 -0.095359 -0.064311 0.093388 -0.058490</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">1.48459216e+00 -1.60724358e+00 4.94576353e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74738777e+02 -4.19705954e+00 1.14192656e+02 2.91828441e-02 2.10327864e-01 5.79802797e+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">-9.1549 -3.5841 0.0004 0.0006 0.0009 6.5680 63.0849 67.7165 118.0067</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">63.0330 67.7054 118.0062 143.9965 170.1751 197.3808 292.8426 323.2152 364.0502 419.7208 455.8377 507.7527 557.6134 591.3946 612.2552 672.6450 688.9268 734.5967 777.3755 818.7216 844.4126 886.5644 895.3223 906.4105 944.4152 980.5195 986.8009 1025.1870 1052.0058 1059.8458 1098.0460 1152.0217 1161.1296 1195.3048 1226.2675 1248.0296 1281.2529 1296.5728 1340.7341 1364.7926 1380.4864 1443.2851 1448.0089 1462.1777 1464.4485 1477.8586 1487.0485 1567.7204 1604.2718 1620.0687 2983.1084 2999.1003 3025.9725 3059.0271 3067.7911 3110.2773 3123.4206 3145.9346 3152.4895 3177.2703</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.2484 2.1627 4.4134 1.0337 4.2456 3.1803 6.2276 5.5074 4.8267 2.8633 3.6425 3.4222 6.0436 4.6213 2.5858 4.6067 5.3056 3.6256 5.3272 1.5872 1.4032 4.4440 1.8218 2.5043 2.0289 3.2927 1.3403 1.8152 1.6926 2.0949 2.4293 1.4164 1.2046 1.1995 2.2291 1.3903 1.5522 2.9676 1.4223 1.3650 4.8114 3.1809 1.2709 1.1738 1.0498 1.5755 1.5064 7.1987 8.1890 7.2417 1.0374 1.0615 1.0650 1.0989 1.0971 1.1073 1.0990 1.0916 1.0891 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0099 0.0058 0.0362 0.0126 0.0724 0.0730 0.3147 0.3390 0.3769 0.2972 0.4459 0.5198 1.1072 0.9523 0.5711 1.2280 1.4836 1.1527 1.8968 0.6268 0.5895 2.0580 0.8604 1.2122 1.0662 1.8651 0.7690 1.1240 1.1037 1.3864 1.7258 1.1075 0.9569 1.0097 1.9749 1.2759 1.5013 2.9393 1.5064 1.4980 5.4024 3.9039 1.5700 1.4786 1.3265 2.0274 1.9626 10.4242 12.4176 11.1984 5.4391 5.6255 5.7457 6.0588 6.0836 6.3114 6.3170 6.3650 6.3770 6.5216</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">2.7899 0.8775 2.3855 0.2065 1.7150 10.1660 0.4670 1.0170 12.6601 4.4572 5.9129 0.1564 12.2615 10.7231 4.1439 3.1938 2.7991 6.0482 5.1423 7.8398 46.6415 2.3951 34.5047 56.9563 34.1041 6.2843 1.3344 1.0284 1.6187 18.4140 65.4892 4.9437 6.8787 42.2272 25.8901 72.6207 49.3450 293.3242 2.2430 46.9477 30.8551 3.9008 35.4450 10.0797 19.9011 12.8449 33.7108 224.3779 61.7331 54.9655 4.5622 24.7663 65.0072 18.6025 15.0213 29.1178 17.3751 7.8668 0.0270 6.4191</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 -0.08 0.00 0.00 0.31 0.00 -0.01 0.15 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.30 -0.01 0.08 0.24 0.01 -0.12 0.21 0.01 0.11 0.05 -0.01 -0.06 0.05 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.11 -0.05 -0.19 -0.40 0.04 0.19 -0.40 0.00 0.00 -0.35 0.01 -0.01 0.00 0.00 0.00 0.08 0.01 0.02 -0.12 0.00 0.00 -0.07 -0.04 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.06 -0.05 -0.16 -0.30 0.13 0.25 -0.23 -0.40 0.02 0.38 0.21 -0.03 0.51 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.03 0.05 0.00 0.05 -0.04 -0.01 0.05 0.00 0.00 0.12 -0.01 0.02 0.28 0.00 0.00 0.16 -0.01 -0.02 0.09 0.00 0.00 -0.12 0.03 -0.01 -0.06 0.00 0.00 0.02 0.00 0.01 -0.23 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.13 -0.07 0.15 0.26 0.03 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                        z3="0.000664"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.287577"
                        y3="-1.588805"
                        z3="-0.059952"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.062108"
                        y3="-0.683226"
                        z3="-0.006062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.458804"
                        y3="-0.586837"
                        z3="0.17389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.494573"
                        y3="0.666182"
                        z3="0.011384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.307754"
                        y3="-0.972335"
                        z3="-0.014654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.251262"
                        y3="0.099454"
                        z3="-0.004282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.594473"
                        y3="1.750683"
                        z3="0.013613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.779979"
                        y3="1.445334"
                        z3="0.006597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72987"
                        y3="-0.132702"
                        z3="-0.005628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2520"
                        y3="-1.569197"
                        z3="-0.015218"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.272082"
                        y3="-2.378125"
                        z3="0.711487"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.369522"
                        y3="-2.084593"
                        z3="-1.045144"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.863894"
                        y3="-0.645652"
                        z3="1.199262"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.276693"
                        y3="-0.672888"
                        z3="-0.557528"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.650925"
                        y3="-2.01223"
                        z3="-0.031476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.958018"
                        y3="2.781554"
                        z3="0.025292"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.530912"
                        y3="2.242396"
                        z3="0.013445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.899973"
                        y3="-2.128033"
                        z3="0.872044"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.903505"
                        y3="-2.114264"
                        z3="-0.912463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.352245"
                        y3="-1.547847"
                        z3="-0.013114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,3,5,7,11,8,4,6,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s4;s7;s6;s8s9;s2s8;s11;s3;s3;s5;s5;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
