<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jun-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="-0.8150"
                        y3="0.0759"
                        z3="0.3136"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6700"
                        y3="-2.2378"
                        z3="0.7241"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.2773"
                        y3="0.0708"
                        z3="-0.3870"/>
                  <atom elementType="C" id="a4" x3="0.5358" y3="0.0656" z3="0.0845"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2732"
                        y3="-1.0955"
                        z3="0.2914"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6478"
                        y3="-1.0928"
                        z3="0.0549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.7468"
                        y3="0.0735"
                        z3="-0.6409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5319"
                        y3="1.2319"
                        z3="-0.5927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6502"
                        y3="0.3924"
                        z3="-0.7933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1573"
                        y3="1.2293"
                        z3="-0.3563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0751"
                        y3="0.3990"
                        z3="-0.3525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8302"
                        y3="-0.7721"
                        z3="-0.4156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6527"
                        y3="1.5765"
                        z3="0.1224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.5545"
                        y3="0.4516"
                        z3="0.5736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.1630"
                        y3="-0.7658"
                        z3="-0.0039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9854"
                        y3="1.5828"
                        z3="0.5342"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.7405"
                        y3="0.4116"
                        z3="0.4711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1753"
                        y3="-3.1277"
                        z3="-0.2747"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.3421"
                        y3="1.5306"
                        z3="0.6470"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2237"
                        y3="-2.0005"
                        z3="0.2190"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0684"
                        y3="-0.9216"
                        z3="-0.9748"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9731"
                        y3="0.7426"
                        z3="-1.4817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0112"
                        y3="2.1465"
                        z3="-0.9318"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5026"
                        y3="-0.3468"
                        z3="-1.5914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4001"
                        y3="1.3734"
                        z3="-1.2153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.5976"
                        y3="2.1484"
                        z3="-0.5029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3908"
                        y3="-1.6964"
                        z3="-0.7815"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0743"
                        y3="2.4949"
                        z3="0.1786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.4998"
                        y3="-0.2094"
                        z3="1.4354"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7508"
                        y3="-1.6777"
                        z3="-0.0524"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.4351"
                        y3="2.4994"
                        z3="0.9048"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.7781"
                        y3="0.4165"
                        z3="0.7921"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2675"
                        y3="-3.9926"
                        z3="0.2268"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9907"
                        y3="-3.4755"
                        z3="-0.9169"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5969"
                        y3="-2.6415"
                        z3="-0.8782"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9036"
                        y3="1.7406"
                        z3="1.5508"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.4391"
                        y3="2.2189"
                        z3="-0.1852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/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-14698.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=000093649.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000093649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 9 5 18 6 7 8 5 10 6 20 14 21 22 10 23 11 24 25 26 12 13 15 27 16 28 19 29 17 30 17 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3701 1.4223 1.3623 1.4263 1.3948 1.4913 1.395 1.3909 1.391 1.3948 1.0874 1.5068 1.0978 1.0981 1.3948 1.0868 1.4915 1.0978 1.0968 1.086 1.3949 1.3949 1.395 1.0869 1.3949 1.0868 1.3379 1.0875 1.3948 1.086 1.3949 1.0862 1.0861 1.0934 1.0947 1.094 1.0845 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 5 6 6 7 1 1 5 2 2 4 3 3 5 3 3 3 14 14 21 3 3 10 1 1 1 11 11 24 4 4 8 9 9 12 11 11 15 11 11 16 7 7 19 12 12 17 13 13 17 15 15 16 2 2 2 33 33 34 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 18 7 8 8 5 10 10 4 6 6 5 20 20 14 21 22 21 22 22 10 23 23 11 24 25 24 25 25 8 26 26 12 13 13 15 27 27 16 28 28 19 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.774 117.0209 120.0116 119.9941 119.9943 120.2695 119.1574 120.573 120.8272 119.4615 119.7113 120.0074 120.3409 119.6515 113.0443 109.8049 109.5444 108.3961 110.7194 105.0145 120.0036 120.7158 119.2798 109.3882 109.6938 111.3805 110.2597 109.1223 106.9703 119.7107 121.3672 118.9104 120.0049 119.9962 119.9989 120.0054 120.6889 119.3056 119.9969 120.7025 119.3004 124.2056 117.34 118.4469 119.9947 120.0105 119.9948 120.0022 120.0075 119.9903 120.0019 120.0002 119.9979 108.2281 110.5309 110.7219 108.627 108.5839 110.0809 120.4418 121.5005 118.0577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">9 9 4 4 4 18 18 5 5 5 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 10 10 1 1 5 5 2 2 4 4 3 3 21 21 22 22 3 3 23 23 1 1 24 24 25 25 9 9 13 13 9 9 12 12 11 11 27 27 11 11 28 28 7 7 29 29 12 12 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 9 9 9 5 5 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">5 10 11 24 25 4 6 33 34 35 5 20 5 20 14 21 22 14 21 22 10 23 10 23 2 6 2 6 8 26 8 26 3 20 3 20 19 29 19 29 19 29 4 26 4 26 12 13 12 13 12 13 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 36 37 36 37 16 32 16 32 15 32 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-120.019 59.9943 -178.2155 60.7293 -57.5033 89.9981 -90.0623 179.48 60.6363 -61.6173 -179.9526 0.1836 -0.0132 -179.877 -90.008 31.1703 146.0064 90.0526 -148.7691 -33.933 0.01 179.6753 179.9494 -0.3853 -0.0415 -179.981 179.945 0.0055 179.978 1.2346 -0.0087 -178.752 -179.9348 -0.07 0.0055 179.8703 -117.5639 63.4498 120.4641 -58.5222 5.775 -173.2113 0.0009 178.7752 -179.6691 -0.8949 -90.0179 90.0057 30.6934 -149.283 147.9046 -32.0718 -179.9718 0.1701 0.0047 -179.8534 179.9775 -0.1648 0.0011 179.8588 -0.0115 -179.9611 179.8485 -0.101 0.0 179.9491 -179.8597 0.0894 -179.5118 0.5841 -0.5359 179.5599 0.0126 -179.9724 179.9622 -0.0228 -0.0069 179.9781 -179.956 0.0291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9656 LenP2D= 30805.</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= 226 RedAO= T EigKep= 4.44D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 39 out of a maximum of 190</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="105">0.00082 0.00159 0.00300 0.00412 0.00663 0.01297 0.01664 0.01689 0.01720 0.01770 0.02096 0.02119 0.02148 0.02151 0.02157 0.02159 0.02165 0.02178 0.02181 0.02206 0.02223 0.02301 0.02381 0.02406 0.02636 0.02675 0.02912 0.03551 0.04917 0.06289 0.06602 0.06885 0.10100 0.10339 0.10787 0.11079 0.13777 0.14649 0.14880 0.15127 0.15864 0.15901 0.15939 0.15983 0.16003 0.16005 0.16011 0.16019 0.16057 0.16072 0.16113 0.16594 0.19895 0.21034 0.21657 0.21961 0.22157 0.22415 0.22887 0.23326 0.23551 0.23874 0.24450 0.25322 0.26548 0.27039 0.31445 0.32130 0.33376 0.33914 0.33928 0.33971 0.34055 0.34322 0.34425 0.34685 0.35090 0.35150 0.35175 0.35209 0.35242 0.35261 0.35275 0.35284 0.35401 0.35538 0.36335 0.36763 0.38763 0.40071 0.42202 0.42470 0.42605 0.44479 0.45659 0.45708 0.46523 0.46553 0.46789 0.47591 0.48985 0.50947 0.54439 0.58977 0.59382</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85942635D-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">0.00110201 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.66063 2.78560 2.66036 2.79433 2.67608 2.89238 2.67388 2.69961 2.67367 2.66516 2.07081 2.86828 2.09535 2.09523 2.66914 2.07067 2.86422 2.09566 2.10007 2.06762 2.67608 2.67880 2.67151 2.07369 2.66859 2.06934 2.56429 2.08019 2.67124 2.07063 2.67403 2.07084 2.07066 2.08030 2.09302 2.08261 2.07078 2.07423 2.05145 2.05021 2.10472 2.06222 2.11583 2.03292 2.17097 2.07919 2.15634 2.04089 2.08309 2.12710 2.11137 2.04470 1.98529 1.89412 1.91920 1.90488 1.89900 1.85697 2.11008 2.08598 2.08709 1.88815 1.92271 1.89413 1.93316 1.93560 1.88989 2.10441 2.10093 2.07780 2.09348 2.10739 2.08170 2.10302 2.09177 2.08839 2.09851 2.07934 2.10520 2.18163 2.01678 2.08477 2.09524 2.09176 2.09615 2.09983 2.08983 2.09352 2.08801 2.09713 2.09803 1.82985 1.92490 1.94026 1.91553 1.93152 1.92007 2.12393 2.12044 2.03881 3.01727 -0.10866 -3.01362 1.15415 -0.91217 0.97934 -2.24432 3.09532 1.03443 -1.10017 -3.11653 0.03022 -0.00552 3.14123 -2.39324 -0.26942 1.75524 0.77989 2.90370 -1.35482 0.00872 -3.14048 3.11952 -0.02967 -0.04417 -3.10182 3.08263 0.02498 3.10347 -0.02789 -0.02208 3.12975 -3.07450 0.06212 -0.01137 3.12526 -2.16993 0.97419 1.99543 -1.14363 -0.02413 3.12000 0.00515 3.13664 -3.12884 0.00265 -2.50553 0.67409 -0.39661 2.78301 1.70231 -1.40127 -3.09313 0.05178 0.01101 -3.12727 3.10132 -0.05765 -0.00251 3.12171 -0.00988 3.14101 3.12840 -0.00389 -0.00714 3.13653 -3.13109 0.01258 -3.12533 0.01188 0.01364 -3.13234 0.00018 -3.13620 3.13245 -0.00393 0.00830 -3.13851 -3.13537 0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00002 -0.00006 0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00001 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 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="180">0.00010 -0.00019 0.00013 0.00007 0.00000 0.00005 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00019 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00014 0.00003 0.00002 0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00009 0.00012 -0.00012 -0.00009 -0.00006 -0.00004 0.00003 0.00001 -0.00017 0.00017 0.00000 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00007 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00001 0.00002 -0.00008 0.00012 0.00001 0.00002 -0.00002 0.00039 0.00037 -0.00068 -0.00063 -0.00067 0.00014 0.00013 0.00118 0.00120 0.00109 -0.00016 -0.00019 -0.00007 -0.00010 0.00104 0.00098 0.00104 0.00095 0.00089 0.00095 0.00015 0.00006 0.00024 0.00015 0.00008 0.00009 0.00010 0.00011 -0.00001 -0.00005 -0.00003 -0.00007 -0.00005 -0.00002 -0.00006 -0.00002 0.00006 0.00005 0.00011 0.00010 0.00004 0.00002 -0.00010 -0.00006 -0.00002 0.00002 -0.00016 -0.00007 -0.00007 0.00001 -0.00029 -0.00020 -0.00005 0.00004 -0.00013 -0.00004 0.00004 0.00017 0.00012 0.00026 0.00011 0.00003 0.00002 -0.00005 -0.00010 -0.00004 -0.00023 -0.00018 -0.00001 -0.00018 0.00000 -0.00017 -0.00008 -0.00006 0.00000 0.00002 0.00007 0.00005 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00002 -0.00010 0.00000 0.00009 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00008 0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00007 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00005 -0.00003 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00023 0.00032 -0.00042 -0.00041 -0.00034 0.00001 0.00009 0.00075 0.00076 0.00076 0.00003 0.00002 0.00010 0.00010 0.00009 0.00014 0.00012 0.00001 0.00006 0.00004 -0.00017 -0.00022 -0.00010 -0.00014 -0.00001 -0.00009 -0.00010 -0.00017 0.00001 0.00006 0.00010 0.00015 -0.00001 0.00000 0.00007 0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00007 0.00003 0.00012 0.00007 0.00016 -0.00004 0.00012 -0.00007 0.00015 -0.00005 -0.00004 -0.00018 0.00016 0.00001 0.00011 0.00012 -0.00009 -0.00007 -0.00026 -0.00008 -0.00011 0.00007 0.00013 -0.00001 0.00011 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00029 0.00018 0.00011 0.00000 -0.00023 -0.00012 -0.00009 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00008 -0.00028 0.00014 0.00016 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00005 -0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00017 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00001 0.00007 -0.00009 0.00002 -0.00002 0.00002 0.00000 -0.00012 0.00003 -0.00003 0.00003 0.00006 0.00003 0.00000 0.00002 -0.00002 0.00008 0.00005 0.00008 -0.00011 -0.00002 -0.00008 -0.00002 0.00005 -0.00003 -0.00014 0.00016 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00008 -0.00007 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00015 -0.00001 0.00002 -0.00008 0.00017 0.00000 0.00001 -0.00001 0.00062 0.00069 -0.00109 -0.00104 -0.00101 0.00015 0.00022 0.00193 0.00196 0.00185 -0.00013 -0.00017 0.00004 -0.00001 0.00113 0.00112 0.00116 0.00096 0.00095 0.00099 -0.00003 -0.00016 0.00014 0.00001 0.00007 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00007 0.00008 -0.00006 -0.00001 0.00001 0.00005 0.00010 0.00008 0.00011 0.00009 0.00002 0.00000 -0.00003 -0.00003 0.00010 0.00010 0.00000 -0.00011 0.00005 -0.00006 -0.00014 -0.00025 -0.00009 -0.00014 0.00003 -0.00003 0.00014 0.00029 0.00003 0.00019 -0.00015 -0.00004 -0.00009 0.00001 0.00003 -0.00005 -0.00012 -0.00021 -0.00003 -0.00016 -0.00001 -0.00015 0.00021 0.00012 0.00010 0.00001 -0.00015 -0.00006 -0.00007 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.66072 2.78531 2.66050 2.79449 2.67607 2.89239 2.67387 2.69955 2.67368 2.66516 2.07080 2.86830 2.09533 2.09522 2.66914 2.07068 2.86424 2.09568 2.10009 2.06760 2.67613 2.67874 2.67148 2.07370 2.66862 2.06934 2.56428 2.08018 2.67127 2.07063 2.67399 2.07084 2.07065 2.08031 2.09298 2.08259 2.07077 2.07423 2.05147 2.05004 2.10477 2.06222 2.11579 2.03296 2.17092 2.07920 2.15641 2.04080 2.08311 2.12708 2.11139 2.04470 1.98518 1.89416 1.91917 1.90491 1.89906 1.85700 2.11009 2.08600 2.08707 1.88824 1.92275 1.89421 1.93305 1.93558 1.88981 2.10439 2.10098 2.07776 2.09335 2.10755 2.08167 2.10305 2.09174 2.08839 2.09850 2.07942 2.10513 2.18159 2.01678 2.08481 2.09521 2.09180 2.09613 2.09985 2.08980 2.09354 2.08800 2.09712 2.09805 1.82988 1.92476 1.94026 1.91555 1.93145 1.92024 2.12393 2.12045 2.03880 3.01789 -0.10797 -3.01471 1.15312 -0.91318 0.97949 -2.24410 3.09725 1.03640 -1.09832 -3.11666 0.03005 -0.00548 3.14122 -2.39210 -0.26831 1.75640 0.78085 2.90465 -1.35382 0.00869 -3.14063 3.11966 -0.02966 -0.04410 -3.10181 3.08263 0.02492 3.10346 -0.02789 -0.02201 3.12983 -3.07456 0.06211 -0.01136 3.12531 -2.16984 0.97427 1.99554 -1.14354 -0.02411 3.12001 0.00512 3.13661 -3.12873 0.00275 -2.50552 0.67398 -0.39656 2.78294 1.70217 -1.40152 -3.09322 0.05164 0.01103 -3.12730 3.10146 -0.05736 -0.00247 3.12189 -0.01003 3.14097 3.12831 -0.00388 -0.00710 3.13648 -3.13121 0.01237 -3.12536 0.01171 0.01363 -3.13249 0.00039 -3.13608 3.13255 -0.00392 0.00814 -3.13858 -3.13544 0.00102</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">0.000056 0.000008 0.004208 0.001102</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.334611e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 9 5 18 6 7 8 5 10 6 20 14 21 22 10 23 11 24 25 26 12 13 15 27 16 28 19 29 17 30 17 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4079 1.4741 1.4078 1.4787 1.4161 1.5306 1.415 1.4286 1.4148 1.4103 1.0958 1.5178 1.1088 1.1087 1.4124 1.0958 1.5157 1.109 1.1113 1.0941 1.4161 1.4176 1.4137 1.0974 1.4122 1.095 1.357 1.1008 1.4136 1.0957 1.415 1.0958 1.0957 1.1008 1.1076 1.1021 1.0958 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 5 6 6 7 1 1 5 2 2 4 3 3 5 3 3 3 14 14 21 3 3 10 1 1 1 11 11 24 4 4 8 9 9 12 11 11 15 11 11 16 7 7 19 12 12 17 13 13 17 15 15 16 2 2 2 33 33 34 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 18 7 8 8 5 10 10 4 6 6 5 20 20 14 21 22 21 22 22 10 23 23 11 24 25 24 25 25 8 26 26 12 13 13 15 27 27 16 28 28 19 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.5392 117.4682 120.5916 118.1564 121.2282 116.4778 124.3872 119.129 123.5491 116.9341 119.3523 121.874 120.9729 117.1526 113.749 108.5252 109.9622 109.1418 108.8049 106.3964 120.8989 119.5179 119.5817 108.1832 110.1629 108.5254 110.762 110.9016 108.2828 120.5738 120.3746 119.049 119.9478 120.7444 119.2725 120.4939 119.8498 119.656 120.2356 119.1376 120.6192 124.9984 115.5529 119.4486 120.0485 119.8491 120.1003 120.3112 119.7386 119.9501 119.6341 120.1569 120.2084 104.8427 110.2888 111.1688 109.7515 110.6682 110.0117 121.6923 121.4923 116.8149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 9 4 4 4 18 18 5 5 5 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 10 10 1 1 5 5 2 2 4 4 3 3 21 21 22 22 3 3 23 23 1 1 24 24 25 25 9 9 13 13 9 9 12 12 11 11 27 27 11 11 28 28 7 7 29 29 12 12 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 9 9 9 5 5 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">5 10 11 24 25 4 6 33 34 35 5 20 5 20 14 21 22 14 21 22 10 23 10 23 2 6 2 6 8 26 8 26 3 20 3 20 19 29 19 29 19 29 4 26 4 26 12 13 12 13 12 13 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 36 37 36 37 16 32 16 32 15 32 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">172.877 -6.2257 -172.6679 66.1281 -52.2634 56.1121 -128.5899 177.3486 59.2687 -63.0353 -178.564 1.7315 -0.3163 179.9792 -137.1223 -15.4369 100.568 44.6845 166.3699 -77.6252 0.4996 -179.9361 178.7356 -1.7001 -2.5306 -177.721 176.6216 1.4313 177.8155 -1.598 -1.265 179.3216 -176.1558 3.5594 -0.6513 179.0639 -124.328 55.8171 114.3296 -65.5253 -1.3823 178.7629 0.295 179.7161 -179.2691 0.152 -143.556 38.6223 -22.7238 159.4545 97.5349 -80.2868 -177.2232 2.9668 0.6306 -179.1794 177.6927 -3.3031 -0.1435 178.8607 -0.5662 179.9667 179.2441 -0.223 -0.4088 179.7099 -179.3981 0.7206 -179.0682 0.6806 0.7815 -179.4698 0.0103 -179.691 179.4759 -0.2254 0.4754 -179.8235 -179.6435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.8150"
                                 y3="0.0759"
                                 z3="0.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6700"
                                 y3="-2.2378"
                                 z3="0.7241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.2773"
                                 y3="0.0708"
                                 z3="-0.3870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.5358" y3="0.0656" z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2732"
                                 y3="-1.0955"
                                 z3="0.2914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6478"
                                 y3="-1.0928"
                                 z3="0.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.7468"
                                 y3="0.0735"
                                 z3="-0.6409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5319"
                                 y3="1.2319"
                                 z3="-0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6502"
                                 y3="0.3924"
                                 z3="-0.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1573"
                                 y3="1.2293"
                                 z3="-0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0751"
                                 y3="0.3990"
                                 z3="-0.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8302"
                                 y3="-0.7721"
                                 z3="-0.4156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6527"
                                 y3="1.5765"
                                 z3="0.1224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.5545"
                                 y3="0.4516"
                                 z3="0.5736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.1630"
                                 y3="-0.7658"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.9854"
                                 y3="1.5828"
                                 z3="0.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.7405"
                                 y3="0.4116"
                                 z3="0.4711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.1753"
                                 y3="-3.1277"
                                 z3="-0.2747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.3421"
                                 y3="1.5306"
                                 z3="0.6470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2237"
                                 y3="-2.0005"
                                 z3="0.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.0684"
                                 y3="-0.9216"
                                 z3="-0.9748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9731"
                                 y3="0.7426"
                                 z3="-1.4817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.0112"
                                 y3="2.1465"
                                 z3="-0.9318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5026"
                                 y3="-0.3468"
                                 z3="-1.5914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.4001"
                                 y3="1.3734"
                                 z3="-1.2153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.5976"
                                 y3="2.1484"
                                 z3="-0.5029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3908"
                                 y3="-1.6964"
                                 z3="-0.7815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0743"
                                 y3="2.4949"
                                 z3="0.1786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.4998"
                                 y3="-0.2094"
                                 z3="1.4354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.7508"
                                 y3="-1.6777"
                                 z3="-0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.4351"
                                 y3="2.4994"
                                 z3="0.9048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.7781"
                                 y3="0.4165"
                                 z3="0.7921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2675"
                                 y3="-3.9926"
                                 z3="0.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.9907"
                                 y3="-3.4755"
                                 z3="-0.9169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.5969"
                                 y3="-2.6415"
                                 z3="-0.8782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.9036"
                                 y3="1.7406"
                                 z3="1.5508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.4391"
                                 y3="2.2189"
                                 z3="-0.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.779738 0.000000 4.151841 3.655433 0.000000 1.370129 2.394316 2.781755 0.000000 2.394421 1.362325 2.415968 1.390942 0.000000 3.663846 2.381291 1.394816 2.409006 1.394799 0.000000 5.643110 4.881151 1.491276 4.273030 3.781751 2.500039 0.000000 3.655059 4.152042 1.395022 2.408998 2.789758 2.415998 2.499999 0.000000 1.422308 3.821490 4.954671 2.378219 3.454951 4.625804 6.406757 4.270241 0.000000 2.380980 3.664083 2.416085 1.390958 2.416122 2.789771 3.781717 1.394782 2.961997 0.000000 2.378263 4.705056 6.360966 3.652495 4.642828 5.928155 7.833980 5.673611 1.491539 4.313076 0.000000 3.215940 4.868161 7.157364 4.473678 5.162279 6.502976 8.621527 6.672608 2.500223 5.374409 1.394859 0.000000 3.215727 5.796263 7.109959 4.452840 5.606482 6.842954 8.566985 6.235334 2.500121 4.846215 1.394868 2.415962 0.000000 6.385866 5.577980 2.500680 5.057229 4.560996 3.332135 1.506768 3.332452 7.333459 4.561239 8.679310 9.515700 9.286631 0.000000 4.440087 6.059757 8.490308 5.759806 6.451401 7.817863 9.965658 7.971761 3.782108 6.637078 2.416114 1.394952 2.789861 10.801869 0.000000 4.439780 6.827635 8.450264 5.743499 6.811925 8.102734 9.918395 7.609391 3.781913 6.216970 2.415961 2.789653 1.394886 10.600503 2.415992 0.000000 4.939438 6.941026 9.064943 6.297707 7.176046 8.532293 10.551508 8.380762 4.281312 6.995203 2.789773 2.415912 2.416090 11.295536 1.394777 1.394943 0.000000 3.404386 1.426272 4.457064 3.233597 2.378170 3.219116 5.592888 4.965964 3.999062 4.467038 4.796745 4.648950 6.077892 6.516655 5.843745 7.033915 6.933942 0.000000 7.311046 6.810250 3.548686 6.014628 5.719843 4.569536 2.515315 4.017923 8.200416 5.289569 9.537462 10.483665 10.008663 1.337887 11.750083 11.328182 12.135581 7.783233 0.000000 4.542189 2.613967 2.158794 3.392885 2.151445 1.087432 2.713068 3.403800 5.523190 3.877188 6.764547 7.188128 7.751718 3.401641 8.480030 8.962629 9.286477 3.287410 4.730356 0.000000 6.104865 4.895362 2.130353 4.758271 4.004628 2.636076 1.097789 3.349238 6.848294 4.506175 8.273321 8.917406 9.137939 2.125915 10.278544 10.470339 10.986372 5.412896 3.204034 2.447877 0.000000 6.096695 5.680230 2.127304 4.754045 4.495749 3.337192 1.098113 2.643708 6.668181 4.007959 8.134290 8.996053 8.813226 2.155682 10.353728 10.195171 10.895146 6.281318 2.650749 3.671155 1.742295 0.000000 4.525286 5.238827 2.162440 3.389781 3.876522 3.405687 2.719239 1.086835 4.982439 2.146952 6.358647 7.455833 6.770805 3.406947 8.726972 8.149388 9.031626 6.024226 3.737223 4.308956 3.694206 2.474344 0.000000 2.068935 3.695621 4.946960 2.670915 3.436649 4.526880 6.335227 4.445997 1.097801 3.329359 2.136316 2.642179 3.355462 7.424778 4.011763 4.513472 4.773769 3.504633 8.371044 5.324489 6.624850 6.567611 5.198654 0.000000 2.088871 4.592097 4.925537 2.673486 3.938546 4.907244 6.309045 3.983501 1.096811 2.701655 2.121203 3.338874 2.627717 7.239913 4.494784 3.994869 4.754795 4.860711 7.964580 5.900843 6.867777 6.409880 4.487496 1.763816 0.000000 2.637682 4.555164 3.392734 2.164928 3.407380 3.875544 4.641133 2.142324 2.867137 1.086048 4.070841 5.304937 4.333950 5.348723 6.475035 5.706607 6.643543 5.297890 5.890944 4.962954 5.443863 4.698864 2.451413 3.438269 2.258084 0.000000 3.312859 4.364635 6.909572 4.390078 4.823390 6.126058 8.329036 6.609763 2.718991 5.424549 2.162038 1.086870 3.405510 9.298849 2.147410 3.876463 3.396139 3.875892 10.352946 6.696647 8.496808 8.740356 7.468338 2.458182 3.684392 5.546841 0.000000 3.312736 6.059357 6.821949 4.352376 5.639544 6.754948 8.228266 5.798237 2.719036 4.449079 2.162144 3.405547 1.086813 8.876220 3.876614 2.147250 3.396221 6.509916 9.477229 7.737897 8.905412 8.401654 6.195779 3.698432 2.450238 3.750647 4.311492 0.000000 6.420010 5.286523 2.887760 5.151878 4.467444 3.289389 2.226671 3.872850 7.513439 4.912978 8.780413 9.528470 9.417094 1.087480 10.773879 10.675372 11.298666 6.308028 2.087737 3.141385 2.549980 3.113389 4.164977 7.629810 7.559106 5.774755 9.282703 9.077884 0.000000 5.250828 6.491790 9.201945 6.525272 7.056467 8.419626 10.658923 8.795500 4.652867 7.500990 3.400311 2.154235 3.875874 11.521094 1.086012 3.400117 2.153911 6.104963 12.530785 8.984404 10.884742 11.086153 9.600547 4.710310 5.439682 7.425912 2.470129 4.962621 11.443140 0.000000 5.250542 7.729551 9.136343 6.499840 7.635500 8.885916 10.580419 8.205008 4.652791 6.831052 3.400306 3.875806 2.154262 11.183671 3.400192 1.086154 2.154129 8.033185 11.819792 9.782343 11.205340 10.821846 8.650874 5.458610 4.695096 6.204699 4.962611 2.469972 11.277906 4.296983 0.000000 5.991956 7.907220 10.130195 7.356423 8.207331 9.574395 11.618712 9.447680 5.367442 8.059159 3.875903 3.400209 3.400327 12.334585 2.154065 2.154192 1.086130 7.877131 13.168216 10.305646 12.052054 11.973605 10.089357 5.839058 5.819639 7.686186 4.291196 4.291184 12.310663 2.480766 2.480892 0.000000 4.106091 2.050740 5.427115 4.139387 3.281938 4.115503 6.513776 5.983613 4.709638 5.444107 5.244460 4.845320 6.518079 7.332589 5.867826 7.310141 7.029252 1.093447 8.623753 4.019577 6.272696 7.266703 7.055549 4.257133 5.670661 6.244417 4.005522 7.068812 7.002504 5.958464 8.325253 7.883377 0.000000 4.169787 2.080296 4.252714 3.707981 2.684063 3.060659 5.174926 4.963871 4.685113 4.741009 5.644557 5.549842 6.940030 6.202578 6.785578 7.962780 7.895894 1.094652 7.492950 2.907264 4.811797 5.828454 5.974071 4.057124 5.414499 5.652802 4.730864 7.305479 6.044229 7.030453 8.961525 8.855653 1.777220 0.000000 2.975268 2.082156 4.754711 3.088396 2.693576 3.714462 5.998555 4.987397 3.212662 4.281669 3.957585 3.763361 5.303832 7.036669 5.013175 6.252881 6.131774 1.094027 8.239076 4.026377 5.921403 6.545322 5.995515 2.567994 4.108307 4.950841 2.951007 5.799736 6.959713 5.307875 7.281217 7.095668 1.776232 1.793747 0.000000 7.992414 7.441026 4.437719 6.745705 6.428916 5.327073 3.497793 4.895419 8.971061 6.076053 10.246799 11.197984 10.653766 2.106303 12.421834 11.933428 12.759516 8.503106 1.084544 5.413980 4.102916 3.730803 4.634526 9.213841 8.759999 6.644518 11.100778 10.100019 2.405509 13.205638 12.378878 13.766546 9.276165 8.261939 9.019997 0.000000 7.580450 7.346531 3.827798 6.289546 6.156210 5.039738 2.770250 4.050486 8.315207 5.376430 9.688138 10.698490 10.116903 2.116989 11.981237 11.464788 12.330439 8.235856 1.084307 5.320292 3.516394 2.451434 3.509010 8.463499 7.951669 5.850558 10.597739 9.524353 3.066801 12.798234 11.927422 13.375281 9.150462 7.914963 8.579571 1.859631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9738203 0.1503732 0.1349574</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2654 6.8511 -11.1165 0.1532 -2.0649 3.3699</array>
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                  </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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.688069"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.014481">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.248253"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="5.304939"
                                 y3="-0.741971"
                                 z3="0.888921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.400383"
                                 y3="-0.53997"
                                 z3="-0.872597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.25905"
                                 y3="1.583771"
                                 z3="-1.33491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.399962"
                                 y3="0.714009"
                                 z3="-1.888512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.241468"
                                 y3="1.698597"
                                 z3="-0.390667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.780099"
                                 y3="1.485846"
                                 z3="-1.471698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.71338"
                                 y3="1.131294"
                                 z3="-2.476013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.716145"
                                 y3="-0.201042"
                                 z3="1.53307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.173093"
                                 y3="1.847591"
                                 z3="1.113027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.148931"
                                 y3="0.871087"
                                 z3="-1.965568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.161098"
                                 y3="-0.474139"
                                 z3="2.048283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.883656"
                                 y3="0.067169"
                                 z3="0.299794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.589764"
                                 y3="-3.803645"
                                 z3="1.523209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.225718"
                                 y3="-3.655183"
                                 z3="-0.081667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.137667"
                                 y3="-2.542748"
                                 z3="0.343045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.839515"
                                 y3="2.886731"
                                 z3="-0.391635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.836671"
                                 y3="1.364369"
                                 z3="-1.474774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.836173 0.000000 4.264254 3.721558 0.000000 1.407947 2.499130 2.858733 0.000000 2.411775 1.407802 2.470574 1.428572 0.000000 3.707403 2.402015 1.416123 2.450525 1.410341 0.000000 5.794343 4.958375 1.530583 4.389152 3.868822 2.560124 0.000000 3.772089 4.233098 1.414955 2.455558 2.828993 2.428696 2.567176 0.000000 1.474073 4.302207 5.159377 2.464623 3.754175 4.910149 6.661218 4.304120 0.000000 2.496845 3.765895 2.459618 1.414847 2.451606 2.808782 3.867934 1.412448 2.895050 0.000000 2.421689 4.986410 6.545088 3.734684 4.815532 6.110153 8.066003 5.787828 1.515677 4.385670 0.000000 3.664435 6.282986 7.669506 4.914495 6.072667 7.337944 9.172122 6.781975 2.538832 5.372944 1.416120 0.000000 2.841020 4.764881 6.962994 4.179707 4.946548 6.300548 8.476769 6.432031 2.550192 5.105529 1.417559 2.444994 0.000000 6.577422 6.093214 2.552981 5.202646 4.934655 3.753996 1.517831 3.044988 7.224176 4.408732 8.664106 9.736450 9.118111 0.000000 4.813469 7.205505 8.959518 6.148142 7.195688 8.520841 10.476750 8.134808 3.841551 6.722727 2.456776 1.413705 2.826727 11.059494 0.000000 4.215468 5.922377 8.359484 5.574152 6.269526 7.641381 9.870734 7.842976 3.846000 6.508311 2.453510 2.821134 1.412155 10.517661 2.445108 0.000000 5.037723 7.054054 9.266805 6.427154 7.283071 8.656702 10.793358 8.602517 4.355098 7.211020 2.840155 2.449082 2.452249 11.415448 1.413561 1.415035 0.000000 2.936519 1.478697 4.813996 3.112503 2.467562 3.578547 6.082788 5.148875 4.322079 4.456710 4.712296 5.844665 4.484734 7.308218 6.638526 5.470954 6.479975 0.000000 7.613379 7.334310 3.665735 6.250352 6.118409 4.963443 2.551039 3.891032 8.121815 5.273402 9.605408 10.573905 10.184559 1.356966 11.935930 11.591093 12.403186 8.472661 0.000000 4.555418 2.564382 2.191684 3.427071 2.144878 1.095827 2.784982 3.434236 5.858058 3.904090 6.953439 8.216469 6.992494 4.069997 9.333357 8.271555 9.360945 3.750319 5.296818 0.000000 6.216961 4.867627 2.156522 4.854786 4.032166 2.626621 1.108814 3.447852 7.241489 4.609792 8.562488 9.749961 8.812632 2.153372 10.997327 10.172293 11.190581 6.058132 3.219686 2.401055 0.000000 6.259500 5.488888 2.175027 4.871145 4.402869 3.154976 1.108748 2.998894 7.098115 4.287434 8.525495 9.540761 9.043599 2.148972 10.873643 10.436533 11.281488 6.429420 2.654378 3.344765 1.775629 0.000000 4.664187 5.328553 2.174985 3.443619 3.924730 3.424849 2.771422 1.095752 4.948934 2.173423 6.459638 7.331150 7.221754 2.786513 8.715263 8.621731 9.291241 6.222170 3.292854 4.348502 3.813157 3.051117 0.000000 2.128300 4.864526 5.262089 2.806584 4.159566 5.190535 6.709681 4.263768 1.108976 2.896419 2.172277 2.660028 3.443945 7.283803 4.064260 4.612043 4.863890 4.766362 8.044113 6.187963 7.402007 6.989223 4.771724 0.000000 2.109234 4.701926 5.044760 2.683245 3.998215 4.983421 6.483126 4.080758 1.111309 2.765103 2.175809 3.126851 3.014660 6.825182 4.369370 4.289423 4.841655 5.024447 7.697882 5.971077 7.102758 7.025498 4.599939 1.799465 0.000000 2.772019 4.672174 3.441265 2.182765 3.449384 3.902773 4.732535 2.166315 2.575220 1.094138 4.076950 4.857724 5.023079 5.063103 6.247581 6.375207 6.900250 5.198719 5.754022 4.998191 5.568651 5.080342 2.484653 2.349921 2.302308 0.000000 4.006967 6.744793 7.673337 5.078607 6.344764 7.511069 9.128463 6.657839 2.743487 5.289066 2.180940 1.097352 3.440904 9.646695 2.176675 3.918426 3.440847 6.330301 10.366539 8.455167 9.806222 9.403443 7.079663 2.423053 3.283420 4.617976 0.000000 2.539499 3.947722 6.351240 3.715062 4.252230 5.578822 7.830718 5.995512 2.748227 4.781058 2.172617 3.433621 1.095050 8.493472 3.921683 2.183701 3.447722 3.874415 9.637041 6.185013 8.065069 8.472316 6.863951 3.778476 3.079622 4.908966 4.340777 0.000000 6.500138 6.045553 2.862308 5.197326 4.953578 3.888716 2.226418 3.277490 7.111218 4.478710 8.490132 9.617755 8.838035 1.100789 10.893042 10.210468 11.163256 7.368073 2.126466 4.209736 2.602583 3.113649 3.118583 7.314321 6.590136 5.109801 9.610603 8.161704 0.000000 5.769501 8.215862 9.840197 7.066438 8.161740 9.465767 11.343658 8.945838 4.714754 7.540434 3.446958 2.177419 3.922442 11.904855 1.095731 3.439993 2.179990 7.590015 12.716169 10.303517 11.913909 11.686417 9.455991 4.752192 5.219989 6.973758 2.502034 5.017365 11.773681 0.000000 4.869752 6.131288 8.854724 6.165005 6.669637 8.023732 10.335253 8.472530 4.723179 7.200806 3.444203 3.916961 2.174928 10.999926 3.438856 1.095843 2.179797 5.701902 12.138403 8.543066 10.533461 10.958136 9.304831 5.572809 5.102231 7.178414 5.014235 2.513527 10.632997 4.347005 0.000000 6.100623 7.979347 10.333722 7.494934 8.298696 9.682638 11.859558 9.692333 5.450770 8.303697 3.935898 3.442815 3.445164 12.487441 2.180608 2.182488 1.095744 7.343597 13.487254 10.348219 12.229621 12.354785 10.384932 5.939527 5.913762 7.992744 4.346046 4.354429 12.214599 2.513557 2.513451 0.000000 3.839134 2.057280 5.664937 4.106820 3.340131 4.332606 6.843692 6.124059 5.181031 5.477394 5.352938 6.476890 4.863130 8.079324 7.094347 5.650799 6.734126 1.100848 9.291872 4.282466 6.672608 7.230029 7.211551 5.718868 5.861937 6.230947 7.078444 4.183341 8.081784 8.057855 5.679649 7.489527 0.000000 3.463564 2.132855 4.769841 3.427294 2.761150 3.623392 5.932781 5.155163 4.789903 4.598560 5.308082 6.309631 5.299336 7.272379 7.169263 6.289670 7.163295 1.107576 8.346270 3.748578 5.935262 6.091575 6.182100 4.999736 5.559773 5.354409 6.645280 4.815913 7.495621 8.041912 6.608594 8.033966 1.806288 0.000000 2.267363 2.139645 5.187678 2.916177 2.798766 4.116787 6.587216 5.228744 3.485989 4.272883 3.690831 4.773783 3.509988 7.705746 5.541648 4.490070 5.424559 1.102071 8.833251 4.518293 6.711778 6.945143 6.258979 3.956654 4.305591 4.816709 5.299053 3.064529 7.726166 6.488199 4.834767 6.311095 1.811863 1.810169 0.000000 8.313762 8.178908 4.561288 6.995123 6.955776 5.857716 3.548469 4.635497 8.706845 5.949128 10.177522 11.120978 10.760669 2.145818 12.473584 12.152968 12.950026 9.365572 1.095807 6.213026 4.142732 3.747626 3.925201 8.651609 8.167861 6.312333 10.899072 10.224944 2.474022 13.237818 12.698951 14.026882 10.179486 9.307794 9.677522 0.000000 7.952743 7.665770 3.986787 6.583642 6.444731 5.277004 2.817757 4.211830 8.472708 5.594701 9.975895 10.879386 10.634770 2.145295 12.265195 12.046731 12.803170 8.682124 1.097635 5.584958 3.517090 2.460090 3.587070 8.272622 8.157409 6.057791 10.600018 10.136761 3.114114 13.004233 12.638770 13.895293 9.531432 8.416730 9.064221 1.868364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8972124 0.1448925 0.1295987</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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9588 LenP2D= 30441.</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= 226 RedAO= T EigKep= 4.56D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37.</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">-807.593691651753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.702678375847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108986724094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.873179528270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170501152423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.885830413819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012650885549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.896587759905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010757346085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897625929109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001038169205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897646332530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020403420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897655687148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009354619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674196982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018509833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674160272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674449480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674493766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674505601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674505949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674505998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.897674506019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-807.897674506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.051306188107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497981854852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576733053735e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   402653184 MDV=    73478895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478895 LenY=    73427378</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=  25651 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">-1.82511324e-01 -4.33154834e-02 -1.16026244e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012970326 -0.014085360 0.032552306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008572559 -0.018399630 0.032014864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007271335 -0.003103098 -0.002357093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462365 0.014280891 -0.006679065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012454112 0.000227989 -0.004404999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003160547 -0.001314781 0.002124216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013138017 -0.002459325 -0.006113752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763825 0.009868122 -0.001758975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011995904 0.007168443 -0.020794563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009898472 0.012111209 -0.003294596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010574060 -0.000901774 -0.003431603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001761149 -0.008953035 -0.002014867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174115 0.009490360 0.002066281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003571719 -0.006509549 -0.004307167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005649219 -0.010483077 -0.000573478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078959 0.010190020 0.004327071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012201943 0.000129148 0.003830090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005871472 -0.008772730 -0.006827451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007628461 0.008909049 0.003346446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001620978 -0.005584811 0.001093500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431394 -0.007732782 -0.001142908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464352 0.005943575 -0.001348496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004613094 0.004180697 -0.001704868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884362 -0.006568224 -0.006845101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843800 0.008054754 -0.003141287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006011672 0.003655502 0.000103415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004513109 -0.004708790 -0.002365608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005123337 0.004540749 -0.000300279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003744769 -0.006221678 0.005710352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745919 -0.005547864 -0.000296417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002859845 0.005517401 0.002223047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006480535 0.000072602 0.001892715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001575507 -0.002884803 0.004761278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005748523 -0.003202627 -0.008312178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006655466 0.002989745 -0.007786463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920322 0.003909700 0.005370239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858994 0.006193981 -0.005614605</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032552306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007858913</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">-807.925639053678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698011019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058957341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925697645059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000365960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698282854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000637795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698327669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698333484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698333792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698333799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925698333808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-807.925698334</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">8.037654286321e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.451158634370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.554200810018e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   402653184 MDV=    73478895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478895 LenY=    73427378</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="226">-18.794732 -18.771968 -9.964082 -9.962206 -9.954834 -9.929200 -9.922414 -9.912383 -9.911622 -9.910395 -9.909900 -9.908616 -9.906905 -9.905792 -9.905484 -9.901758 -9.898241 -9.897401 -9.890774 -0.972714 -0.942141 -0.784223 -0.773952 -0.724069 -0.707334 -0.678812 -0.678218 -0.670690 -0.635479 -0.613601 -0.600746 -0.555104 -0.551213 -0.527930 -0.520341 -0.493777 -0.480303 -0.467265 -0.441440 -0.437117 -0.430705 -0.411961 -0.409971 -0.400751 -0.393587 -0.387612 -0.384902 -0.379435 -0.375933 -0.374861 -0.369461 -0.345133 -0.336091 -0.323742 -0.319134 -0.313548 -0.311129 -0.305669 -0.301082 -0.294577 -0.276045 -0.268910 -0.234647 -0.230273 -0.226331 -0.224219 -0.205704 -0.180554 -0.045781 -0.042367 -0.034294 -0.025405 -0.016376 0.036850 0.067098 0.083272 0.090862 0.095400 0.101620 0.105504 0.115312 0.120270 0.126159 0.128745 0.131569 0.139036 0.141870 0.153237 0.154302 0.156608 0.165402 0.166489 0.174248 0.176695 0.181306 0.185636 0.189624 0.195670 0.216683 0.217910 0.222557 0.229558 0.237571 0.238244 0.243799 0.254960 0.260411 0.270074 0.279230 0.281065 0.287648 0.291213 0.293598 0.297638 0.306778 0.315398 0.322827 0.329019 0.334504 0.337831 0.345832 0.352592 0.355050 0.363271 0.366438 0.371026 0.375951 0.378311 0.384598 0.386937 0.394330 0.403592 0.404107 0.415908 0.423660 0.426431 0.429938 0.435185 0.439238 0.445633 0.447716 0.452902 0.467565 0.473903 0.485939 0.495931 0.506577 0.519473 0.537545 0.553742 0.561881 0.585748 0.595170 0.603461 0.609901 0.628180 0.629708 0.642677 0.655497 0.660917 0.692042 0.699598 0.719085 0.747727 0.786822 0.800326 0.802058 0.838806 0.856027 0.868589 0.897185 0.904253 0.905621 0.911028 0.921894 0.931582 0.950109 0.964097 0.980482 0.989897 1.011057 1.017905 1.028462 1.037945 1.053603 1.076775 1.081102 1.092506 1.119586 1.131633 1.139007 1.152326 1.168472 1.189991 1.196515 1.235118 1.242801 1.287211 1.298123 1.328151 1.343925 1.358049 1.382863 1.454464 1.485592 1.746481 1.821175 22.284749 22.331949 22.435265 22.515599 22.533928 22.546994 22.551296 22.592794 22.602817 22.643862 22.655504 22.664248 22.678533 22.692438 22.728928 22.773455 22.795517 41.563571 41.571277</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.115954 29.117438 15.957812 15.955820 15.955859 15.958516 15.954754 15.954942 15.956024 15.956147 15.956017 15.955835 15.954639 15.954342 15.957147 15.956433 15.954290 15.953543 15.957044 2.486968 2.573034 1.504890 1.540602 1.536081 1.579828 1.618203 1.649938 1.697098 1.640356 1.607352 1.636780 1.472044 1.444382 1.560961 1.567567 1.316660 1.482366 1.063056 1.610359 1.291327 1.161268 1.358427 1.258907 1.250336 1.211280 1.340986 1.322065 1.126050 1.232608 1.383621 1.216345 1.293292 1.180780 1.071287 1.377501 1.414002 1.507531 1.361730 1.296111 1.928670 1.928801 1.492401 1.834134 1.139509 1.154922 1.239254 1.629103 1.809390 1.445193 1.369106 1.411786 1.594310 1.457355 2.033845 1.992806 1.382527 1.330211 1.412558 1.714163 1.286564 1.021029 1.328815 1.177862 1.088176 1.219294 1.166969 1.199545 1.348485 1.219258 1.479981 1.552044 1.417075 1.678519 1.488143 1.349041 1.360307 1.282601 1.372408 1.185085 1.110706 1.313422 1.176593 1.420280 1.299836 1.379643 1.220584 1.293200 1.403035 1.390353 1.427660 1.474294 1.578639 1.251907 1.551326 1.294900 1.441043 2.121491 1.501019 1.559968 1.421483 1.522770 1.712295 1.728607 1.758467 1.899897 1.915301 1.830429 1.568916 1.795204 1.562058 1.596143 1.908636 1.874402 1.790011 1.927813 2.031082 1.965450 1.887148 1.905230 2.271887 2.050229 2.223684 1.734541 1.637463 1.779786 1.914197 1.732601 1.922577 2.321708 2.024482 1.847924 2.519553 2.561401 2.254635 2.343441 3.061754 3.059861 2.231410 2.321947 1.905389 2.416821 2.174962 2.687680 2.236631 2.383685 2.540377 2.361044 2.841598 2.690310 2.846307 2.889261 2.912090 2.923119 2.908431 2.863311 2.852176 2.853194 2.967452 2.910167 2.977019 2.755305 2.930410 2.949316 2.894833 2.861759 2.671071 2.753741 2.706074 2.621104 2.778243 2.744433 2.730452 2.566686 2.650626 2.759534 2.883842 2.745512 2.850122 2.702079 2.714998 2.817352 2.895750 2.797762 2.955538 2.891830 5.412796 5.396944 57.407776 57.407994 57.393978 57.407593 57.395057 57.408882 57.406087 57.408040 57.403481 57.403179 57.388455 57.395869 57.396259 57.384550 57.398426 57.381128 57.383749 105.842113 105.841343</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.037654286321D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11631.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-30T04:29:01.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.250863 -0.265466 0.594145 0.241218 0.213198 -0.559775 -0.655684 -0.432154 -0.462270 -0.354597 0.523746 -0.402294 -0.408320 -0.025987 -0.230701 -0.231590 -0.237849 -0.529964 -0.590060 0.260571 0.215241 0.210152 0.239747 0.195381 0.199400 0.238989 0.230605 0.238132 0.233753 0.231594 0.231995 0.234662 0.237106 0.214110 0.213427 0.220673 0.219727</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="63">-9.92920 -9.92241 -9.91238 -9.91162 -9.91040 -9.90990 -9.90862 -9.90690 -9.90579 -9.90548 -9.90176 -9.89824 -9.89740 -9.89077 -0.97271 -0.94214 -0.78422 -0.77395 -0.72407 -0.70733 -0.67881 -0.67822 -0.67069 -0.63548 -0.61360 -0.60075 -0.55510 -0.55121 -0.52793 -0.52034 -0.49378 -0.48030 -0.46727 -0.44144 -0.43712 -0.43070 -0.41196 -0.40997 -0.40075 -0.39359 -0.38761 -0.38490 -0.37943 -0.37593 -0.37486 -0.36946 -0.34513 -0.33609 -0.32374 -0.31913 -0.31355 -0.31113 -0.30567 -0.30108 -0.29458 -0.27605 -0.26891 -0.23465 -0.23027 -0.22633 -0.22422 -0.20570 -0.18055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.04578 -0.04237 -0.03429 -0.02540 -0.01638 0.03685 0.06710 0.08327 0.09086 0.09540 0.10162 0.10550 0.11531 0.12027 0.12616 0.12874 0.13157 0.13904 0.14187 0.15324 0.15430 0.15661 0.16540 0.16649 0.17425 0.17670 0.18131 0.18564 0.18962 0.19567 0.21668 0.21791 0.22256 0.22956 0.23757 0.23824 0.24380 0.25496 0.26041 0.27007 0.27923 0.28107 0.28765 0.29121 0.29360 0.29764 0.30678 0.31540 0.32283 0.32902 0.33450 0.33783 0.34583 0.35259 0.35505 0.36327 0.36644 0.37103 0.37595 0.37831 0.38460 0.38694 0.39433 0.40359 0.40411 0.41591 0.42366 0.42643 0.42994 0.43519 0.43924 0.44563 0.44772 0.45290 0.46756 0.47390 0.48594 0.49593 0.50658 0.51947 0.53755 0.55374 0.56188 0.58575 0.59517 0.60346 0.60990 0.62818 0.62971 0.64268 0.65550 0.66092 0.69204 0.69960 0.71909 0.74773 0.78682 0.80033 0.80206 0.83881 0.85603 0.86859 0.89719 0.90425 0.90562 0.91103 0.92189 0.93158 0.95011 0.96410 0.98048 0.98990 1.01106 1.01791 1.02846 1.03795 1.05360 1.07678 1.08110 1.09251 1.11959 1.13163 1.13901 1.15233 1.16847 1.18999 1.19652 1.23512 1.24280 1.28721 1.29812 1.32815 1.34393 1.35805 1.38286 1.45446 1.48559 1.74648 1.82117 22.28475 22.33195 22.43527 22.51560 22.53393 22.54699 22.55130 22.59279 22.60282 22.64386 22.65550 22.66425 22.67853 22.69244 22.72893 22.77345 22.79552 41.56357 41.57128</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="226">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="226">-18.79473 -18.77197 -9.96408 -9.96221 -9.95483 -9.92920 -9.92241 -9.91238 -9.91162 -9.91040 -9.90990 -9.90862 -9.90690 -9.90579 -9.90548 -9.90176 -9.89824 -9.89740 -9.89077 -0.97271 -0.94214 -0.78422 -0.77395 -0.72407 -0.70733 -0.67881 -0.67822 -0.67069 -0.63548 -0.61360 -0.60075 -0.55510 -0.55121 -0.52793 -0.52034 -0.49378 -0.48030 -0.46727 -0.44144 -0.43712 -0.43070 -0.41196 -0.40997 -0.40075 -0.39359 -0.38761 -0.38490 -0.37943 -0.37593 -0.37486 -0.36946 -0.34513 -0.33609 -0.32374 -0.31913 -0.31355 -0.31113 -0.30567 -0.30108 -0.29458 -0.27605 -0.26891 -0.23465 -0.23027 -0.22633 -0.22422 -0.20570 -0.18055 -0.04578 -0.04237 -0.03429 -0.02540 -0.01638 0.03685 0.06710 0.08327 0.09086 0.09540 0.10162 0.10550 0.11531 0.12027 0.12616 0.12874 0.13157 0.13904 0.14187 0.15324 0.15430 0.15661 0.16540 0.16649 0.17425 0.17670 0.18131 0.18564 0.18962 0.19567 0.21668 0.21791 0.22256 0.22956 0.23757 0.23824 0.24380 0.25496 0.26041 0.27007 0.27923 0.28107 0.28765 0.29121 0.29360 0.29764 0.30678 0.31540 0.32283 0.32902 0.33450 0.33783 0.34583 0.35259 0.35505 0.36327 0.36644 0.37103 0.37595 0.37831 0.38460 0.38694 0.39433 0.40359 0.40411 0.41591 0.42366 0.42643 0.42994 0.43519 0.43924 0.44563 0.44772 0.45290 0.46756 0.47390 0.48594 0.49593 0.50658 0.51947 0.53755 0.55374 0.56188 0.58575 0.59517 0.60346 0.60990 0.62818 0.62971 0.64268 0.65550 0.66092 0.69204 0.69960 0.71909 0.74773 0.78682 0.80033 0.80206 0.83881 0.85603 0.86859 0.89719 0.90425 0.90562 0.91103 0.92189 0.93158 0.95011 0.96410 0.98048 0.98990 1.01106 1.01791 1.02846 1.03795 1.05360 1.07678 1.08110 1.09251 1.11959 1.13163 1.13901 1.15233 1.16847 1.18999 1.19652 1.23512 1.24280 1.28721 1.29812 1.32815 1.34393 1.35805 1.38286 1.45446 1.48559 1.74648 1.82117 22.28475 22.33195 22.43527 22.51560 22.53393 22.54699 22.55130 22.59279 22.60282 22.64386 22.65550 22.66425 22.67853 22.69244 22.72893 22.77345 22.79552 41.56357 41.57128</array>
                        <matrix cols="226"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13232 0.85935 0.94127 0.91673 0.99890 1.16687 1.26530 0.22860 0.35657 0.42898 1.13232 0.85942 0.94164 0.90767 1.18957 1.10066 1.13811 0.33639 0.29161 0.39710 1.17440 0.81403 0.75458 0.39043 0.89198 0.86389 0.82601 -0.13371 -0.12575 -0.00128 1.17440 0.81395 0.76971 0.31797 0.75282 0.90655 0.88711 -0.03795 0.05272 0.11297 1.17440 0.81394 0.76422 0.35040 0.91640 0.81520 0.81235 -0.04171 0.08825 0.11138 1.17435 0.81398 0.74776 0.58012 0.90592 0.88042 0.84121 0.19385 0.21305 0.24493 1.17424 0.81416 0.72401 0.70357 0.87107 0.88675 0.93233 0.12739 0.14555 0.24223 1.17436 0.81400 0.74585 0.58218 0.91221 0.87901 0.82947 0.08691 0.18343 0.20281 1.17438 0.81408 0.74227 0.68174 0.85862 0.82252 0.91967 0.09051 0.12303 0.18967 1.17431 0.81410 0.74567 0.53583 0.92575 0.87247 0.84202 0.01096 0.17637 0.22681 1.17438 0.81395 0.75522 0.41013 0.89081 0.79080 0.90644 -0.15400 0.16914 -0.19352 1.17439 0.81406 0.75116 0.55382 0.91763 0.78106 0.91334 0.08039 0.24950 0.20195 1.17439 0.81401 0.75244 0.56572 0.93324 0.77225 0.90520 0.09086 0.21708 0.15170 1.17452 0.81412 0.76292 0.44613 0.82153 0.86685 0.87188 0.11803 0.02454 0.12607 1.17442 0.81415 0.75581 0.51856 0.92244 0.77074 0.90939 0.06322 0.22180 0.07187 1.17442 0.81414 0.75608 0.51930 0.91508 0.77036 0.91690 -0.02645 0.23968 0.14134 1.17443 0.81417 0.75606 0.52971 0.93729 0.76980 0.89373 0.13710 0.21897 0.00776 1.17437 0.81431 0.74749 0.69441 0.85680 0.85051 0.91984 0.14496 0.14076 0.18473 1.17446 0.81431 0.75471 0.58882 0.82971 0.90574 0.87344 0.20796 0.23649 0.20673 0.51200 0.23169 0.50988 0.27391 0.50950 0.26936 0.51407 0.24392 0.51432 0.26694 0.51044 0.26291 0.51731 0.23574 0.51623 0.25314 0.51243 0.22579 0.51451 0.25364 0.51601 0.25634 0.51584 0.25548 0.51576 0.25441 0.51435 0.25852 0.51286 0.27664 0.50918 0.22531 0.51283 0.27251 0.51277 0.26958</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.294880 -0.294498 0.545420 0.249748 0.195161 -0.595598 -0.621307 -0.410202 -0.416485 -0.324288 0.436642 -0.437299 -0.376900 -0.026597 -0.222393 -0.220853 -0.239011 -0.528184 -0.592371 0.256307 0.216212 0.221140 0.242012 0.218737 0.226659 0.246956 0.230630 0.261771 0.231847 0.227651 0.228686 0.229833 0.227130 0.210503 0.265514 0.214657 0.217648</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">-5.28575995e-01 2.37722673e-01 -7.32917953e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3435 0.6042 -1.8629</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3750</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.5932 -108.6998 -110.0489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6329 -0.8948 -3.1116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1874 -1.9192 -3.2682 0.6329 -0.8948 -3.1116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.9685 -1.6138 10.8776 6.7055 3.7931 -4.6450 -27.5606 15.3114 5.5880 14.1412</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8968.0167 -1094.6556 -596.8638 -147.4594 -163.8082 -89.1078 222.9953 -61.5066 220.5090 -1791.9181 -1565.4592 -299.1560 -4.4663 -20.5796 -54.9313</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">-807.9256983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.063E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.672E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8567283,-1.4268806,-2.4298477,0.4705661,-0.6652413,-2.3133981</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.528576 0.2377227 -0.732918</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.81349793"
                        y3="-0.35175285"
                        z3="-0.14212365">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000045578 0.000053560 -0.000027145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000051903 -0.000016487 0.000046300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002762 -0.000008038 -0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033140 -0.000023175 0.000005361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020013 0.000056518 -0.000035867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003079 -0.000003208 0.000008738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006528 -0.000004838 0.000002902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004142 -0.000003741 -0.000005478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029766 -0.000047342 0.000025309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007507 0.000003561 0.000002447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007483 -0.000005303 0.000028862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008376 -0.000004697 -0.000003959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011656 0.000002403 -0.000026582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004604 0.000006973 0.000006332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008197 0.000012749 -0.000008865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017075 0.000008997 -0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004607 -0.000009197 0.000010400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000051261 -0.000026890 -0.000046579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006563 -0.000004085 -0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002556 0.000000816 -0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000599 0.000002008 -0.000004531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005755 -0.000003014 0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001071 0.000001971 0.000003267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000175 0.000002802 -0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001902 0.000001538 -0.000005140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006476 -0.000002385 0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000228 0.000002803 0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008758 0.000005151 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004181 -0.000001307 0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000913 0.000001963 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002690 0.000001307 -0.000002575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001263 0.000000847 -0.000004308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008763 0.000004772 0.000001277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006981 0.000001991 0.000018260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007847 -0.000001026 0.000007898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000677 -0.000004652 0.000001975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003492 -0.000003347 0.000003410</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.68806896"
                        y3="-2.19579107"
                        z3="1.40341788"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.44331393"
                        y3="-0.13467994"
                        z3="-0.01448097"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.59052979"
                        y3="-0.24825304"
                        z3="-0.15966585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30992393"
                        y3="-1.21214865"
                        z3="0.61117403"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.71668238"
                        y3="-1.13518307"
                        z3="0.67573951"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.97211312"
                        y3="-0.09816842"
                        z3="0.04974707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.71914877"
                        y3="0.800794"
                        z3="-0.79073549"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.58424518"
                        y3="0.72184677"
                        z3="-0.79498279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30984281"
                        y3="0.74436926"
                        z3="-0.86612368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.05325891"
                        y3="0.49840932"
                        z3="-0.49606404"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.02755311"
                        y3="0.79023583"
                        z3="-1.48144969"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.47207028"
                        y3="0.04192903"
                        z3="0.77896422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.54301631"
                        y3="1.29591961"
                        z3="0.23521596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.40403183"
                        y3="0.64177674"
                        z3="-1.1953946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.84661985"
                        y3="-0.11616868"
                        z3="1.06145343"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.81742185"
                        y3="0.18770881"
                        z3="0.07782397"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.2730164"
                        y3="-3.10086543"
                        z3="0.73730857"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.45179609"
                        y3="1.88034988"
                        z3="-0.58570825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23078122"
                        y3="-1.88309563"
                        z3="1.2898771"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.30493945"
                        y3="-0.74197119"
                        z3="0.88892057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.40038311"
                        y3="-0.53996954"
                        z3="-0.87259692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25905018"
                        y3="1.58377128"
                        z3="-1.3349101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39996177"
                        y3="0.71400891"
                        z3="-1.88851194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24146774"
                        y3="1.69859707"
                        z3="-0.39066734"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.78009862"
                        y3="1.48584589"
                        z3="-1.47169835"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.71337988"
                        y3="1.13129427"
                        z3="-2.47601271"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71614511"
                        y3="-0.20104209"
                        z3="1.53307026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.17309322"
                        y3="1.84759084"
                        z3="1.11302742"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.14893149"
                        y3="0.8710871"
                        z3="-1.96556825"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.16109773"
                        y3="-0.47413885"
                        z3="2.04828328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.88365553"
                        y3="0.06716912"
                        z3="0.29979415"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.58976362"
                        y3="-3.80364511"
                        z3="1.52320861"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.22571771"
                        y3="-3.65518273"
                        z3="-0.08166748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.13766732"
                        y3="-2.54274768"
                        z3="0.34304504"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83951498"
                        y3="2.8867312"
                        z3="-0.39163535"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.83667096"
                        y3="1.36436906"
                        z3="-1.47477362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000093649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H18O2)]</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="-0.8135"
                        y3="-0.35175"
                        z3="-0.14212"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.68807"
                        y3="-2.19579"
                        z3="1.40342"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.44331"
                        y3="-0.13468"
                        z3="-0.01448"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.59053"
                        y3="-0.24825"
                        z3="-0.15967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30992"
                        y3="-1.21215"
                        z3="0.61117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.71668"
                        y3="-1.13518"
                        z3="0.67574"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.97211"
                        y3="-0.09817"
                        z3="0.04975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.71915"
                        y3="0.80079"
                        z3="-0.79074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.58425"
                        y3="0.72185"
                        z3="-0.79498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30984"
                        y3="0.74437"
                        z3="-0.86612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.05326"
                        y3="0.49841"
                        z3="-0.49606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.02755"
                        y3="0.79024"
                        z3="-1.48145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.47207"
                        y3="0.04193"
                        z3="0.77896"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.54302"
                        y3="1.29592"
                        z3="0.23522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.40403"
                        y3="0.64178"
                        z3="-1.19539"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.84662"
                        y3="-0.11617"
                        z3="1.06145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.81742"
                        y3="0.18771"
                        z3="0.07782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.27302"
                        y3="-3.10087"
                        z3="0.73731"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.4518"
                        y3="1.88035"
                        z3="-0.58571"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23078"
                        y3="-1.8831"
                        z3="1.28988"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.30494"
                        y3="-0.74197"
                        z3="0.88892"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.40038"
                        y3="-0.53997"
                        z3="-0.8726"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25905"
                        y3="1.58377"
                        z3="-1.33491"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39996"
                        y3="0.71401"
                        z3="-1.88851"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24147"
                        y3="1.6986"
                        z3="-0.39067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7801"
                        y3="1.48585"
                        z3="-1.4717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.71338"
                        y3="1.13129"
                        z3="-2.47601"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71615"
                        y3="-0.20104"
                        z3="1.53307"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.17309"
                        y3="1.84759"
                        z3="1.11303"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.14893"
                        y3="0.87109"
                        z3="-1.96557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1611"
                        y3="-0.47414"
                        z3="2.04828"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.88366"
                        y3="0.06717"
                        z3="0.29979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.58976"
                        y3="-3.80365"
                        z3="1.52321"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.22572"
                        y3="-3.65518"
                        z3="-0.08167"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.13767"
                        y3="-2.54275"
                        z3="0.34305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83952"
                        y3="2.88673"
                        z3="-0.39164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.83667"
                        y3="1.36437"
                        z3="-1.47477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/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-16382.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=000093649-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000093649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000154 0.000044 0.055108 0.018918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.476530e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1285.2667021046</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.813498"
                                 y3="-0.351753"
                                 z3="-0.142124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.688069"
                                 y3="-2.195791"
                                 z3="1.403418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.443314"
                                 y3="-0.13468"
                                 z3="-0.014481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.59053"
                                 y3="-0.248253"
                                 z3="-0.159666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.309924"
                                 y3="-1.212149"
                                 z3="0.611174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.716682"
                                 y3="-1.135183"
                                 z3="0.67574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.972113"
                                 y3="-0.098168"
                                 z3="0.049747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.719149"
                                 y3="0.800794"
                                 z3="-0.790735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.584245"
                                 y3="0.721847"
                                 z3="-0.794983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.309843"
                                 y3="0.744369"
                                 z3="-0.866124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.053259"
                                 y3="0.498409"
                                 z3="-0.496064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.027553"
                                 y3="0.790236"
                                 z3="-1.48145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.47207"
                                 y3="0.041929"
                                 z3="0.778964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.543016"
                                 y3="1.29592"
                                 z3="0.235216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.404032"
                                 y3="0.641777"
                                 z3="-1.195395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.84662"
                                 y3="-0.116169"
                                 z3="1.061453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.817422"
                                 y3="0.187709"
                                 z3="0.077824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.273016"
                                 y3="-3.100865"
                                 z3="0.737309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.451796"
                                 y3="1.88035"
                                 z3="-0.585708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.230781"
                                 y3="-1.883096"
                                 z3="1.289877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.304939"
                                 y3="-0.741971"
                                 z3="0.888921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.400383"
                                 y3="-0.53997"
                                 z3="-0.872597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.25905"
                                 y3="1.583771"
                                 z3="-1.33491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.399962"
                                 y3="0.714009"
                                 z3="-1.888512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.241468"
                                 y3="1.698597"
                                 z3="-0.390667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.780099"
                                 y3="1.485846"
                                 z3="-1.471698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.71338"
                                 y3="1.131294"
                                 z3="-2.476013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.716145"
                                 y3="-0.201042"
                                 z3="1.53307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.173093"
                                 y3="1.847591"
                                 z3="1.113027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.148931"
                                 y3="0.871087"
                                 z3="-1.965568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.161098"
                                 y3="-0.474139"
                                 z3="2.048283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.883656"
                                 y3="0.067169"
                                 z3="0.299794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.589764"
                                 y3="-3.803645"
                                 z3="1.523209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.225718"
                                 y3="-3.655183"
                                 z3="-0.081667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.137667"
                                 y3="-2.542748"
                                 z3="0.343045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.839515"
                                 y3="2.886731"
                                 z3="-0.391635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.836671"
                                 y3="1.364369"
                                 z3="-1.474774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.836173 0.000000 4.264254 3.721558 0.000000 1.407947 2.499130 2.858733 0.000000 2.411775 1.407802 2.470574 1.428572 0.000000 3.707403 2.402015 1.416123 2.450525 1.410341 0.000000 5.794343 4.958375 1.530583 4.389151 3.868822 2.560124 0.000000 3.772089 4.233098 1.414955 2.455558 2.828993 2.428696 2.567175 0.000000 1.474074 4.302207 5.159377 2.464623 3.754175 4.910149 6.661218 4.304120 0.000000 2.496845 3.765895 2.459618 1.414847 2.451606 2.808782 3.867934 1.412448 2.895050 0.000000 2.421689 4.986410 6.545089 3.734684 4.815532 6.110153 8.066003 5.787829 1.515678 4.385670 0.000000 3.664435 6.282986 7.669506 4.914495 6.072667 7.337943 9.172122 6.781975 2.538832 5.372944 1.416121 0.000000 2.841020 4.764881 6.962994 4.179707 4.946547 6.300548 8.476769 6.432031 2.550192 5.105529 1.417559 2.444994 0.000000 6.577422 6.093214 2.552981 5.202645 4.934655 3.753996 1.517831 3.044988 7.224176 4.408731 8.664106 9.736450 9.118110 0.000000 4.813469 7.205506 8.959519 6.148143 7.195689 8.520841 10.476750 8.134808 3.841551 6.722727 2.456777 1.413705 2.826727 11.059494 0.000000 4.215468 5.922377 8.359485 5.574153 6.269526 7.641381 9.870734 7.842977 3.846000 6.508311 2.453510 2.821134 1.412155 10.517661 2.445108 0.000000 5.037723 7.054054 9.266806 6.427154 7.283071 8.656701 10.793358 8.602518 4.355099 7.211020 2.840155 2.449083 2.452249 11.415448 1.413561 1.415035 0.000000 2.936518 1.478697 4.813995 3.112502 2.467561 3.578546 6.082788 5.148875 4.322079 4.456710 4.712296 5.844665 4.484734 7.308218 6.638527 5.470954 6.479975 0.000000 7.613380 7.334310 3.665735 6.250352 6.118409 4.963443 2.551039 3.891032 8.121815 5.273402 9.605408 10.573905 10.184559 1.356966 11.935931 11.591093 12.403186 8.472660 0.000000 4.555418 2.564382 2.191684 3.427070 2.144877 1.095827 2.784982 3.434236 5.858058 3.904090 6.953439 8.216469 6.992493 4.069998 9.333357 8.271555 9.360945 3.750318 5.296818 0.000000 6.216960 4.867627 2.156522 4.854786 4.032165 2.626621 1.108814 3.447851 7.241488 4.609792 8.562488 9.749960 8.812632 2.153372 10.997327 10.172293 11.190581 6.058131 3.219686 2.401055 0.000000 6.259499 5.488888 2.175027 4.871145 4.402869 3.154977 1.108748 2.998894 7.098115 4.287434 8.525495 9.540761 9.043599 2.148973 10.873643 10.436533 11.281488 6.429420 2.654378 3.344765 1.775629 0.000000 4.664187 5.328553 2.174985 3.443619 3.924730 3.424849 2.771422 1.095752 4.948933 2.173422 6.459638 7.331150 7.221753 2.786513 8.715263 8.621731 9.291241 6.222170 3.292854 4.348502 3.813156 3.051117 0.000000 2.128300 4.864526 5.262090 2.806584 4.159567 5.190535 6.709681 4.263768 1.108976 2.896419 2.172277 2.660027 3.443944 7.283803 4.064259 4.612043 4.863890 4.766362 8.044113 6.187963 7.402007 6.989223 4.771724 0.000000 2.109234 4.701926 5.044760 2.683245 3.998216 4.983421 6.483126 4.080759 1.111309 2.765104 2.175809 3.126851 3.014659 6.825181 4.369370 4.289423 4.841655 5.024447 7.697882 5.971077 7.102757 7.025498 4.599939 1.799465 0.000000 2.772019 4.672174 3.441264 2.182765 3.449384 3.902773 4.732534 2.166315 2.575220 1.094137 4.076951 4.857724 5.023078 5.063102 6.247581 6.375208 6.900251 5.198719 5.754021 4.998191 5.568650 5.080342 2.484653 2.349922 2.302308 0.000000 4.006967 6.744793 7.673337 5.078608 6.344764 7.511069 9.128463 6.657839 2.743488 5.289066 2.180940 1.097352 3.440904 9.646695 2.176675 3.918426 3.440847 6.330301 10.366539 8.455167 9.806222 9.403443 7.079663 2.423053 3.283420 4.617977 0.000000 2.539499 3.947722 6.351240 3.715062 4.252230 5.578821 7.830718 5.995512 2.748227 4.781058 2.172616 3.433621 1.095049 8.493472 3.921684 2.183701 3.447722 3.874415 9.637041 6.185012 8.065068 8.472316 6.863951 3.778476 3.079621 4.908966 4.340777 0.000000 6.500138 6.045553 2.862308 5.197326 4.953579 3.888716 2.226418 3.277489 7.111218 4.478709 8.490132 9.617754 8.838035 1.100789 10.893042 10.210468 11.163256 7.368072 2.126465 4.209736 2.602583 3.113649 3.118583 7.314321 6.590136 5.109800 9.610603 8.161704 0.000000 5.769500 8.215861 9.840197 7.066437 8.161739 9.465766 11.343658 8.945838 4.714753 7.540434 3.446958 2.177419 3.922441 11.904854 1.095730 3.439992 2.179990 7.590015 12.716169 10.303516 11.913908 11.686416 9.455990 4.752191 5.219988 6.973757 2.502033 5.017365 11.773680 0.000000 4.869752 6.131288 8.854724 6.165005 6.669638 8.023732 10.335254 8.472530 4.723179 7.200806 3.444203 3.916961 2.174928 10.999926 3.438856 1.095843 2.179796 5.701902 12.138403 8.543066 10.533460 10.958136 9.304831 5.572808 5.102231 7.178414 5.014235 2.513528 10.632998 4.347004 0.000000 6.100623 7.979348 10.333723 7.494935 8.298697 9.682638 11.859558 9.692333 5.450770 8.303697 3.935899 3.442816 3.445165 12.487441 2.180608 2.182488 1.095744 7.343597 13.487254 10.348219 12.229621 12.354786 10.384933 5.939527 5.913762 7.992745 4.346046 4.354429 12.214600 2.513557 2.513451 0.000000 3.839134 2.057280 5.664937 4.106820 3.340131 4.332606 6.843692 6.124059 5.181031 5.477394 5.352937 6.476891 4.863129 8.079324 7.094347 5.650798 6.734126 1.100849 9.291873 4.282466 6.672608 7.230029 7.211551 5.718869 5.861937 6.230948 7.078444 4.183341 8.081784 8.057855 5.679649 7.489527 0.000000 3.463564 2.132855 4.769841 3.427294 2.761149 3.623392 5.932781 5.155163 4.789904 4.598560 5.308083 6.309632 5.299336 7.272379 7.169264 6.289671 7.163295 1.107577 8.346270 3.748577 5.935262 6.091575 6.182100 4.999736 5.559773 5.354410 6.645280 4.815914 7.495621 8.041912 6.608594 8.033966 1.806289 0.000000 2.267363 2.139645 5.187678 2.916177 2.798766 4.116787 6.587215 5.228744 3.485989 4.272883 3.690831 4.773783 3.509988 7.705746 5.541648 4.490070 5.424559 1.102071 8.833251 4.518293 6.711777 6.945142 6.258979 3.956654 4.305591 4.816709 5.299054 3.064529 7.726166 6.488199 4.834768 6.311096 1.811863 1.810169 0.000000 8.313762 8.178908 4.561288 6.995123 6.955776 5.857716 3.548469 4.635497 8.706845 5.949128 10.177523 11.120978 10.760668 2.145817 12.473584 12.152968 12.950026 9.365571 1.095807 6.213026 4.142732 3.747627 3.925201 8.651609 8.167861 6.312332 10.899073 10.224943 2.474021 13.237818 12.698951 14.026882 10.179486 9.307794 9.677522 0.000000 7.952743 7.665770 3.986788 6.583642 6.444731 5.277005 2.817757 4.211830 8.472708 5.594701 9.975895 10.879386 10.634770 2.145296 12.265195 12.046731 12.803170 8.682124 1.097635 5.584959 3.517090 2.460091 3.587070 8.272622 8.157409 6.057791 10.600018 10.136761 3.114115 13.004233 12.638770 13.895294 9.531433 8.416730 9.064221 1.868364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.90155"
                                 y3="0.1634"
                                 z3="-0.189802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.55272"
                                 y3="2.568022"
                                 z3="0.193303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.361781"
                                 y3="0.14493"
                                 z3="-0.103004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.504952"
                                 y3="0.100048"
                                 z3="-0.197177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.199142"
                                 y3="1.336971"
                                 z3="-0.027058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.60857"
                                 y3="1.337422"
                                 z3="0.023652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.891649"
                                 y3="0.183393"
                                 z3="-0.076378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.661692"
                                 y3="-1.070121"
                                 z3="-0.291744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.641285"
                                 y3="-1.11157"
                                 z3="-0.201588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.250323"
                                 y3="-1.093834"
                                 z3="-0.341608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.113114"
                                 y3="-0.806253"
                                 z3="-0.00722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.090013"
                                 y3="-1.572455"
                                 z3="-0.688396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.53015"
                                 y3="0.211536"
                                 z3="0.887017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.516463"
                                 y3="-0.920637"
                                 z3="0.757008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.466786"
                                 y3="-1.336287"
                                 z3="-0.470948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.905404"
                                 y3="0.454353"
                                 z3="1.096538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.878342"
                                 y3="-0.321353"
                                 z3="0.422744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.45076"
                                 y3="2.999495"
                                 z3="-0.803392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.434367"
                                 y3="-1.812136"
                                 z3="0.305302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.103378"
                                 y3="2.30402"
                                 z3="0.170928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.21243"
                                 y3="1.166608"
                                 z3="0.323442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.289909"
                                 y3="0.120498"
                                 z3="-1.109217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.222357"
                                 y3="-2.006059"
                                 z3="-0.393466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.473193"
                                 y3="-1.642177"
                                 z3="-1.160768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.256737"
                                 y3="-1.750532"
                                 z3="0.622341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.739767"
                                 y3="-2.050992"
                                 z3="-0.48415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.777772"
                                 y3="-2.353645"
                                 z3="-1.392972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.772968"
                                 y3="0.815211"
                                 z3="1.398276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.179936"
                                 y3="-0.973736"
                                 z3="1.803749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.213689"
                                 y3="-1.935789"
                                 z3="-1.003262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.218689"
                                 y3="1.246384"
                                 z3="1.786038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.945003"
                                 y3="-0.133411"
                                 z3="0.588775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.781993"
                                 y3="3.99122"
                                 z3="-0.45896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.015226"
                                 y3="3.087283"
                                 z3="-1.80433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.299713"
                                 y3="2.297865"
                                 z3="-0.842838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.861891"
                                 y3="-2.579907"
                                 z3="0.959935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.786996"
                                 y3="-1.795226"
                                 z3="-0.73401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,14,17,15,16,7,12,13,8,10,6,9,3,11,4,5,2,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s5;s3;s3;s1;s4s8;s9;s11;s11;s7;s12;s13;s15s16;s2;s14;s6;s7;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8972124 0.1448925 0.1295987</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= 11325 NPrTT= 57744 LenC2= 9588 LenP2D= 30441.</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= 226 RedAO= T EigKep= 4.56D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37.</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">-807.649244992568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.737851520847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088606528279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.879578947869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141727427022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.567189905409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312389042460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.890874291456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323684386047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925275480630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034401189173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925623642358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348161729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925639329362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015687004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925642452788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003123426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710225754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067772966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710470052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710434895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710566214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710573996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710574309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710574343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925710574343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-807.925710574</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">8.037653317909e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.451158410475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.554200666005e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   402653184 MDV=    73478519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478519 LenY=    73427002</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652584 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=334859151.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.73D+02 8.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.18D+02 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.01D-01 5.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-04 1.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.46D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.40D-12 7.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 6.98D-16 2.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 114 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 194.42 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">287.280 20.890 180.691 0.626 21.274 115.283</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.415 41.121 358.042 5.939 72.693 203.315</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">PT2435.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-30T04:39:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.79474 -18.77199 -9.96408 -9.96221 -9.95485 -9.92920 -9.92240 -9.91238 -9.91162 -9.91039 -9.90990 -9.90862 -9.90690 -9.90580 -9.90548 -9.90176 -9.89825 -9.89740 -9.89078 -0.97272 -0.94215 -0.78422 -0.77395 -0.72407 -0.70733 -0.67881 -0.67822 -0.67069 -0.63548 -0.61360 -0.60075 -0.55510 -0.55121 -0.52793 -0.52034 -0.49378 -0.48030 -0.46727 -0.44144 -0.43712 -0.43070 -0.41196 -0.40997 -0.40075 -0.39359 -0.38761 -0.38490 -0.37944 -0.37593 -0.37486 -0.36946 -0.34514 -0.33609 -0.32374 -0.31914 -0.31355 -0.31113 -0.30567 -0.30108 -0.29458 -0.27605 -0.26892 -0.23466 -0.23027 -0.22633 -0.22422 -0.20571 -0.18056</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.04578 -0.04236 -0.03430 -0.02541 -0.01638 0.03683 0.06709 0.08327 0.09086 0.09540 0.10162 0.10550 0.11530 0.12027 0.12616 0.12874 0.13156 0.13904 0.14187 0.15324 0.15431 0.15660 0.16539 0.16649 0.17424 0.17669 0.18130 0.18565 0.18960 0.19568 0.21667 0.21787 0.22255 0.22954 0.23759 0.23822 0.24379 0.25495 0.26042 0.27007 0.27923 0.28106 0.28766 0.29120 0.29359 0.29764 0.30676 0.31537 0.32283 0.32902 0.33452 0.33784 0.34583 0.35260 0.35505 0.36327 0.36644 0.37103 0.37594 0.37833 0.38459 0.38694 0.39435 0.40360 0.40410 0.41588 0.42366 0.42644 0.42993 0.43519 0.43925 0.44563 0.44769 0.45289 0.46758 0.47389 0.48594 0.49591 0.50658 0.51952 0.53755 0.55373 0.56192 0.58575 0.59518 0.60347 0.60988 0.62817 0.62971 0.64268 0.65555 0.66087 0.69204 0.69961 0.71910 0.74773 0.78682 0.80033 0.80207 0.83879 0.85605 0.86859 0.89718 0.90426 0.90563 0.91103 0.92189 0.93159 0.95008 0.96409 0.98046 0.98988 1.01107 1.01787 1.02846 1.03792 1.05359 1.07678 1.08111 1.09251 1.11960 1.13163 1.13900 1.15234 1.16847 1.18997 1.19649 1.23511 1.24280 1.28719 1.29811 1.32814 1.34394 1.35806 1.38288 1.45446 1.48559 1.74649 1.82117 22.28474 22.33195 22.43526 22.51560 22.53392 22.54699 22.55130 22.59279 22.60282 22.64386 22.65551 22.66425 22.67854 22.69243 22.72892 22.77346 22.79551 41.56356 41.57127</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.294875 -0.294411 0.545518 0.249901 0.194879 -0.595454 -0.621338 -0.410340 -0.416605 -0.324337 0.436826 -0.437228 -0.377091 -0.026546 -0.222464 -0.220750 -0.239019 -0.528136 -0.592479 0.256312 0.216205 0.221162 0.242050 0.218745 0.226644 0.246947 0.230549 0.261866 0.231850 0.227671 0.228628 0.229833 0.227125 0.210517 0.265490 0.214674 0.217681</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.294875 -0.294411 0.545518 0.249901 0.194879 -0.339142 -0.183971 -0.168290 0.028784 -0.077390 0.436826 -0.206679 -0.115224 0.205305 0.005207 0.007878 -0.009186 0.174996 -0.160124</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.29618202e-01 -5.83041389e-01 -5.02510656e-01</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  </module>
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               <property dictRef="cc:frequencies">
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                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="37">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">254.13068</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 0.00592 -6.6E-4 -0.00592 0.99998 -0.00121 6.5E-4 0.00122 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04306 0.00695 0.00622</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.89721 0.14489 0.12960</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">789781.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">28.52 38.10 52.95 66.98 101.13 111.69 127.53 174.93 197.13 227.06 273.06 273.83 322.39 370.43 398.83 446.46 527.35 560.84 561.83 580.17 657.82 675.30 696.30 734.53 824.45 854.62 873.51 888.92 936.94 1011.04 1050.27 1052.88 1072.36 1109.47 1160.32 1191.99 1232.81 1250.70 1278.25 1318.32 1319.90 1347.05 1347.77 1361.13 1396.01 1411.10 1424.14 1433.11 1434.64 1456.49 1459.83 1478.20 1562.65 1589.69 1600.39 1601.28 1664.47 1676.66 1687.24 1706.49 1724.36 1729.20 1746.11 1758.66 1806.93 1834.61 1844.70 1863.98 1893.61 1947.98 1983.39 2001.41 2018.97 2049.76 2070.61 2074.40 2094.14 2095.30 2119.07 2134.97 2137.63 2153.06 2271.55 2296.40 2322.59 2328.22 2380.40 4231.45 4267.48 4277.64 4318.23 4339.91 4432.33 4434.74 4454.81 4483.04 4495.39 4500.49 4509.58 4519.29 4523.56 4538.55 4546.74 4555.78 4596.18</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.300812</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.319247</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.320191</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.251443</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-807.624899</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-807.606464</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-807.605520</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-807.674268</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">200.330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">144.692</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.498</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.211</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">198.553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">67.983</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.652</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.077</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.424</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.959</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.145</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.690</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.075</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.845</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.576</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.230</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.225</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.551</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.361</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.541</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.094</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.492</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.001</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.491</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.998</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.345</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.739</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.286</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.227</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.090</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.498</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.045</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.460</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.017</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.510506e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.708001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.287105</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.479471e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.680762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">17.685609</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.159236e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.202041</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.885897</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.668649e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.825198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.715599</scalar>
                     </list>
                  </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">1.3462 -1.4819 -1.2773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3748</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.3878 -106.2470 -112.5673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6639 0.8392 0.9580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3462 0.4870 -5.8333 0.6639 0.8392 0.9580</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.0245 14.0988 0.4191 6.5074 -3.4395 -6.6379 -2.0968 4.5062 -16.1261 21.7096</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8961.6463 -1374.1826 -345.8746 33.0106 102.3247 32.3080 -14.0111 -11.8951 3.0713 -1730.3251 -1618.9650 -281.4354 98.1984 -35.7035 21.7295</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="158">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="68">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-807.9257106</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.346E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.358E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3008117</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3192466</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5282941 0.2378262 -0.7330032</array>
                  <array dataType="xsd:double"
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
