<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.8746"
                        y3="-0.9239"
                        z3="0.0352"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.5645"
                        y3="0.2926"
                        z3="0.0362"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.8550"
                        y3="-2.0632"
                        z3="0.0939"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.0441"
                        y3="0.0866"
                        z3="0.1046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.1582"
                        y3="-1.3762"
                        z3="-0.3352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4731"
                        y3="-0.9733"
                        z3="0.0308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8851"
                        y3="1.4900"
                        z3="0.0247"/>
                  <atom elementType="C" id="a8" x3="0.2609" y3="0.2457" z3="0.0049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4878"
                        y3="1.4592"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7006"
                        y3="0.1968"
                        z3="-0.0089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2115"
                        y3="-2.1956"
                        z3="0.0538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6524"
                        y3="2.7724"
                        z3="0.0447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3540"
                        y3="-1.0631"
                        z3="0.0106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1008"
                        y3="2.8386"
                        z3="-0.0148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6014"
                        y3="-2.2384"
                        z3="0.0433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5361"
                        y3="1.3421"
                        z3="-0.0402"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7571"
                        y3="-1.1438"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9307"
                        y3="1.2486"
                        z3="-0.0517"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5415"
                        y3="0.0048"
                        z3="-0.0320"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6039"
                        y3="-2.8762"
                        z3="-0.5929"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9271"
                        y3="-2.4430"
                        z3="1.1183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4005"
                        y3="0.2216"
                        z3="1.1309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6062"
                        y3="0.7270"
                        z3="-0.5805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2424"
                        y3="-1.4184"
                        z3="-1.4302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.0452"
                        y3="-1.8691"
                        z3="0.0749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3273"
                        y3="-3.1401"
                        z3="0.0807"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4037"
                        y3="3.3685"
                        z3="0.9299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4876"
                        y3="3.3454"
                        z3="-0.8744"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7339"
                        y3="2.6193"
                        z3="0.1069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6829"
                        y3="3.0081"
                        z3="0.8974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6557"
                        y3="2.9938"
                        z3="-0.9465"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5811"
                        y3="3.6894"
                        z3="-0.0170"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0898"
                        y3="-3.2110"
                        z3="0.0608"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2356"
                        y3="2.3686"
                        z3="-0.0618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2558"
                        y3="-2.1114"
                        z3="0.0144"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.5370"
                        y3="2.1498"
                        z3="-0.0767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6243"
                        y3="-0.0737"
                        z3="-0.0408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2032999999999</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/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;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-25467.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=000173887.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000173887</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">12 12 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">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 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="40">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 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 6 4 7 5 20 21 5 22 23 24 25 8 11 9 12 9 10 14 13 16 15 26 27 28 29 15 17 30 31 32 33 18 34 19 35 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3985 1.5042 1.4024 1.4954 1.3768 1.5344 1.0935 1.0949 1.5317 1.0948 1.0934 1.099 1.0945 1.4232 1.4012 1.3978 1.4946 1.4259 1.4406 1.4998 1.4194 1.418 1.3906 1.0877 1.0958 1.0956 1.0941 1.396 1.4055 1.0953 1.0955 1.0903 1.0885 1.3978 1.0698 1.3912 1.0887 1.3858 1.0865 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 3 1 1 4 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 2 2 9 6 6 9 7 7 8 8 8 13 6 6 15 7 7 7 27 27 28 10 10 15 9 9 9 30 30 31 11 11 13 10 10 18 13 13 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 6 4 7 7 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 11 11 9 12 12 9 10 10 8 14 14 13 16 16 15 26 26 27 28 29 28 29 29 15 17 17 30 31 32 31 32 32 13 33 33 18 34 34 19 35 35 19 36 36 18 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.7113 121.5771 128.668 111.6105 120.8696 127.4766 101.7437 112.8892 110.0083 110.6262 111.1628 110.1728 101.0766 110.3644 113.5354 111.2647 109.9469 110.3539 106.5001 109.0564 112.4507 109.1744 112.5112 107.0938 119.0331 121.2632 119.7035 118.3114 119.5248 122.1631 117.2712 119.1129 123.6152 122.9275 111.852 125.2178 119.344 124.1689 116.4871 121.0027 121.0561 117.9412 111.1652 111.1201 112.8421 111.0417 104.7471 105.6397 119.9639 120.6918 119.3443 110.0096 109.7546 118.1798 114.6577 102.3156 101.8016 120.871 118.4149 120.7141 122.2775 127.5846 110.1375 121.0406 120.5462 118.4132 119.978 120.0985 119.9236 119.5251 120.1859 120.2889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 11 11 1 1 8 8 2 2 12 12 2 2 2 9 9 9 6 6 10 10 6 6 9 9 7 7 7 8 8 8 8 8 16 16 8 8 13 13 6 6 26 26 10 10 17 17 10 10 15 15 10 10 34 34 13 13 35 35 16 16 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">4 7 4 7 5 20 21 5 20 21 8 11 8 11 5 22 23 5 22 23 9 12 9 12 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 9 10 9 10 15 26 15 26 8 14 8 14 27 28 29 27 28 29 7 14 7 14 13 16 13 16 30 31 32 30 31 32 15 17 15 17 18 34 18 34 13 33 13 33 11 33 11 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">0.4132 178.1916 -177.3821 0.3962 17.9408 136.5166 -99.9716 -164.4648 -45.8891 77.6227 -1.0305 178.8529 -178.372 1.5113 -18.5636 99.2675 -136.2371 163.8393 -78.3295 46.1658 0.5165 -179.1815 177.9136 -1.7844 -29.3226 88.3704 -152.9955 -149.5028 -31.8099 86.8242 87.7568 -154.5503 -35.9162 29.32 -88.2948 152.9554 -87.8537 154.5314 35.7816 149.5792 31.9643 -86.7855 0.73 -179.5792 -179.1552 0.5356 179.7113 -0.3065 -0.4061 179.5761 -0.8053 179.7631 178.8843 -0.5473 119.5701 -116.2149 2.2293 -60.1158 64.0992 -177.4567 0.1761 179.5304 -179.4995 -0.1452 -0.3238 179.7318 179.3462 -0.5982 116.2915 -116.6563 -0.6204 -63.1246 63.9276 179.9635 -0.0232 -179.9402 179.9254 0.0084 179.9538 -0.2914 0.008 179.7628 0.0522 -179.9242 -179.9305 0.0931 0.1635 -179.8607 -179.9184 0.0575 -0.0191 179.982 -179.9366 0.0645 -0.0141 179.9475 -179.8071 0.1544 0.013 -179.9841 -179.988 0.0149 0.0034 -179.9995 -179.9583 0.0389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</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= 10364 LenP2D= 34140.</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= 9.61D-05 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 24 out of a maximum of 222</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">0.00147 0.00264 0.00786 0.01115 0.01276 0.01573 0.01589 0.01766 0.01796 0.01831 0.01902 0.01957 0.01998 0.02036 0.02067 0.02110 0.02125 0.02151 0.02176 0.02192 0.02211 0.02241 0.02498 0.03073 0.03224 0.03586 0.04915 0.05217 0.05958 0.06204 0.06732 0.07058 0.07164 0.07235 0.07368 0.07424 0.08149 0.08306 0.09351 0.11000 0.13502 0.15429 0.15887 0.15986 0.15988 0.15997 0.16006 0.16019 0.16050 0.16063 0.16136 0.16375 0.21268 0.21966 0.22437 0.22694 0.23679 0.24047 0.24380 0.24624 0.24842 0.24889 0.25207 0.27836 0.28122 0.28755 0.30760 0.32269 0.32678 0.32903 0.33862 0.34033 0.34133 0.34156 0.34233 0.34259 0.34315 0.34368 0.34424 0.34484 0.34539 0.34832 0.34971 0.34989 0.35084 0.35217 0.35349 0.37240 0.37351 0.37822 0.39528 0.39951 0.40505 0.42526 0.42885 0.44197 0.44651 0.44879 0.45572 0.45812 0.46722 0.47639 0.48338 0.60781 0.78279</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84979109D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097707 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000126 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 R39 R40 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.64951 2.88062 2.68753 2.88310 2.68929 2.94846 2.08929 2.09739 2.94864 2.09704 2.08967 2.08963 2.08617 2.74434 2.73228 2.69269 2.87664 2.73848 2.79155 2.88247 2.73879 2.70945 2.60427 2.06953 2.09467 2.08855 2.08228 2.72863 2.70054 2.08134 2.09543 2.08430 2.07189 2.65202 2.05872 2.64398 2.07271 2.68642 2.07086 2.07001 1.93577 2.11039 2.23674 1.93044 2.10793 2.24173 1.79831 1.97960 1.92851 1.95560 1.93852 1.86477 1.80338 1.92774 1.97810 1.94058 1.95418 1.86161 1.84056 1.90496 1.96720 1.90536 1.96630 1.87846 2.08504 2.09281 2.10482 2.08610 2.08234 2.11449 2.06342 2.04232 2.17734 2.09973 2.03831 2.14180 2.08385 2.16760 2.02957 2.11715 2.06550 2.10018 1.95037 1.95575 1.93840 1.86479 1.86886 1.88126 2.09655 2.10193 2.08316 1.94974 1.97462 1.92279 1.88149 1.87272 1.85734 2.10048 2.11159 2.06976 2.13311 2.09269 2.05603 2.11710 2.06611 2.09959 2.10471 2.08532 2.09306 2.07446 2.10647 2.10168 -0.02219 3.04199 -3.14009 -0.07590 0.29043 2.40832 -1.78156 -2.87701 -0.75913 1.33417 -0.04419 3.06296 3.12555 -0.05048 -0.25620 1.82066 -2.37484 2.97032 -1.23600 0.85168 0.07587 -3.04190 3.12492 0.00714 -0.43536 1.60964 -2.58741 -2.56946 -0.52446 1.56168 1.62965 -2.60854 -0.52240 0.42433 -1.62040 2.57694 -1.64363 2.59483 0.50899 2.55904 0.51432 -1.57153 0.15930 -2.99716 -2.94761 0.17911 -3.13045 -0.01740 -0.02369 3.08935 0.04410 -3.01201 -3.12176 0.10532 1.86794 -2.32287 -0.21774 -1.24944 0.84294 2.94806 -0.15967 2.89121 2.99805 -0.23426 -0.21501 2.85319 2.91064 -0.30435 2.58406 -1.57209 0.50436 -0.46981 1.65722 -2.54951 0.10130 -3.10049 -2.97259 0.10881 3.12658 -0.07231 -0.08633 2.99796 -0.09986 3.09838 3.07084 -0.01410 0.05964 -3.13726 -3.02241 0.06388 -0.05285 3.11811 3.02900 -0.08322 0.00546 3.13222 -3.07998 0.04677 -0.03159 -3.13655 3.08007 -0.02489 0.05569 -3.12243 -3.07100 0.03407</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">-0.00002 0.00000 -0.00004 -0.00004 -0.00008 -0.00006 -0.00008 0.00005 -0.00012 0.00007 -0.00007 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00007 -0.00011 -0.00001 -0.00007 -0.00002 0.00009 -0.00006 -0.00008 -0.00001 -0.00001 -0.00012 -0.00004 -0.00001 -0.00009 -0.00001 -0.00002 -0.00007 0.00006 0.00002 -0.00003 -0.00011 0.00017 0.00006 0.00005 0.00002 0.00010 -0.00024 0.00001 0.00004 0.00008 0.00002 -0.00017 0.00008 -0.00004 -0.00010 0.00005 0.00000 0.00001 -0.00005 0.00009 0.00008 -0.00018 0.00010 0.00007 -0.00017 0.00009 -0.00017 -0.00002 0.00018 0.00008 -0.00030 0.00021 -0.00001 0.00026 -0.00020 0.00001 -0.00007 0.00004 -0.00009 0.00019 -0.00010 0.00006 -0.00006 0.00000 0.00011 0.00014 -0.00023 0.00003 -0.00011 0.00003 0.00009 -0.00014 0.00009 -0.00003 0.00010 -0.00004 0.00015 0.00017 -0.00032 0.00006 -0.00009 0.00004 0.00005 -0.00010 0.00004 -0.00010 0.00007 0.00004 0.00022 0.00060 -0.00011 0.00026 -0.00005 0.00013 0.00019 0.00032 0.00050 0.00055 -0.00017 -0.00014 -0.00057 -0.00054 -0.00030 -0.00044 -0.00043 -0.00069 -0.00084 -0.00082 -0.00027 -0.00015 0.00017 0.00028 -0.00013 -0.00015 0.00000 -0.00027 -0.00029 -0.00015 -0.00018 -0.00020 -0.00006 0.00024 0.00024 0.00015 0.00021 0.00020 0.00012 0.00033 0.00033 0.00024 0.00007 -0.00071 0.00004 -0.00073 0.00016 -0.00027 0.00019 -0.00024 0.00018 0.00029 0.00006 0.00016 -0.00344 -0.00329 -0.00324 -0.00332 -0.00317 -0.00312 -0.00008 -0.00021 0.00077 0.00063 0.00080 0.00162 -0.00003 0.00078 -0.00079 -0.00072 -0.00065 -0.00068 -0.00061 -0.00054 -0.00034 -0.00014 -0.00110 -0.00091 0.00012 0.00021 0.00091 0.00101 0.00030 -0.00031 0.00074 0.00013 -0.00022 0.00038 -0.00043 0.00018 0.00031 0.00023 0.00051 0.00043 -0.00030 -0.00018 -0.00041 -0.00029 0.00032 0.00002 0.00040 0.00011 -0.00033 -0.00004 -0.00046 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.64949 2.88063 2.68749 2.88306 2.68922 2.94840 2.08921 2.09744 2.94853 2.09711 2.08959 2.08966 2.08613 2.74437 2.73226 2.69268 2.87664 2.73846 2.79161 2.88247 2.73884 2.70944 2.60422 2.06950 2.09473 2.08844 2.08226 2.72856 2.70052 2.08143 2.09536 2.08423 2.07188 2.65201 2.05859 2.64393 2.07270 2.68634 2.07086 2.06999 1.93571 2.11044 2.23676 1.93040 2.10783 2.24191 1.79837 1.97965 1.92853 1.95570 1.93828 1.86478 1.80342 1.92782 1.97812 1.94041 1.95425 1.86156 1.84046 1.90501 1.96720 1.90537 1.96626 1.87855 2.08512 2.09264 2.10491 2.08617 2.08218 2.11459 2.06325 2.04230 2.17752 2.09981 2.03801 2.14200 2.08383 2.16787 2.02937 2.11716 2.06543 2.10023 1.95028 1.95594 1.93830 1.86485 1.86880 1.88126 2.09665 2.10207 2.08293 1.94977 1.97452 1.92282 1.88158 1.87258 1.85743 2.10045 2.11169 2.06972 2.13325 2.09286 2.05571 2.11716 2.06603 2.09963 2.10477 2.08522 2.09310 2.07436 2.10653 2.10172 -0.02197 3.04259 -3.14020 -0.07564 0.29038 2.40846 -1.78138 -2.87670 -0.75862 1.33473 -0.04436 3.06282 3.12498 -0.05102 -0.25650 1.82022 -2.37527 2.96963 -1.23684 0.85085 0.07561 -3.04205 3.12509 0.00743 -0.43548 1.60949 -2.58741 -2.56973 -0.52475 1.56153 1.62946 -2.60874 -0.52246 0.42457 -1.62016 2.57709 -1.64341 2.59503 0.50910 2.55938 0.51464 -1.57129 0.15937 -2.99787 -2.94757 0.17838 -3.13028 -0.01767 -0.02349 3.08911 0.04429 -3.01172 -3.12170 0.10548 1.86450 -2.32616 -0.22098 -1.25276 0.83977 2.94495 -0.15974 2.89100 2.99881 -0.23363 -0.21420 2.85481 2.91061 -0.30356 2.58327 -1.57281 0.50371 -0.47049 1.65661 -2.55005 0.10097 -3.10063 -2.97369 0.10790 3.12669 -0.07210 -0.08542 2.99897 -0.09956 3.09806 3.07159 -0.01397 0.05941 -3.13688 -3.02283 0.06406 -0.05254 3.11834 3.02951 -0.08279 0.00516 3.13204 -3.08039 0.04649 -0.03127 -3.13653 3.08047 -0.02479 0.05536 -3.12247 -3.07146 0.03391</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">0.000086 0.000016 0.005424 0.000977</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">-5.495086e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 6 4 7 5 20 21 5 22 23 24 25 8 11 9 12 9 10 14 13 16 15 26 27 28 29 15 17 30 31 32 33 18 34 19 35 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4021 1.5244 1.4222 1.5257 1.4231 1.5603 1.1056 1.1099 1.5604 1.1097 1.1058 1.1058 1.104 1.4522 1.4459 1.4249 1.5223 1.4491 1.4772 1.5253 1.4493 1.4338 1.3781 1.0951 1.1084 1.1052 1.1019 1.4439 1.4291 1.1014 1.1089 1.103 1.0964 1.4034 1.0894 1.3991 1.0968 1.4216 1.0959 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 3 1 1 4 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 2 2 9 6 6 9 7 7 8 8 8 13 6 6 15 7 7 7 27 27 28 10 10 15 9 9 9 30 30 31 11 11 13 10 10 18 13 13 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 6 4 7 7 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 11 11 9 12 12 9 10 10 8 14 14 13 16 16 15 26 26 27 28 29 28 29 29 15 17 17 30 31 32 31 32 32 13 33 33 18 34 34 19 35 35 19 36 36 18 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.9117 120.9162 128.1557 110.606 120.7758 128.4419 103.0355 113.4227 110.4956 112.0477 111.0689 106.8434 103.3261 110.4515 113.3368 111.1873 111.9662 106.6623 105.4563 109.1464 112.7121 109.1693 112.6609 107.628 119.4637 119.9094 120.5971 119.5249 119.3093 121.1514 118.2255 117.0161 124.7523 120.3058 116.7865 122.7159 119.3957 124.1945 116.2857 121.3035 118.3444 120.3317 111.748 112.0564 111.0621 106.8448 107.0777 107.7885 120.1233 120.4317 119.3561 111.7117 113.1376 110.1676 107.8012 107.299 106.4177 120.3487 120.985 118.5888 122.2179 119.9023 117.8017 121.3011 118.3797 120.2977 120.5912 119.4799 119.9234 118.8575 120.6917 120.4172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 11 11 1 1 8 8 2 2 12 12 2 2 2 9 9 9 6 6 10 10 6 6 9 9 7 7 7 8 8 8 8 8 16 16 8 8 13 13 6 6 26 26 10 10 17 17 10 10 15 15 10 10 34 34 13 13 35 35 16 16 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">4 7 4 7 5 20 21 5 20 21 8 11 8 11 5 22 23 5 22 23 9 12 9 12 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 9 10 9 10 15 26 15 26 8 14 8 14 27 28 29 27 28 29 7 14 7 14 13 16 13 16 30 31 32 30 31 32 15 17 15 17 18 34 18 34 13 33 13 33 11 33 11 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-1.2715 174.2933 -179.9138 -4.349 16.6405 137.9867 -102.0761 -164.8408 -43.4947 76.4426 -2.5321 175.4948 179.0809 -2.8922 -14.6791 104.3162 -136.0685 170.187 -70.8176 48.7976 4.3473 -174.2881 179.0447 0.4093 -24.9442 92.2256 -148.2474 -147.2193 -30.0495 89.4776 93.372 -149.4582 -29.9312 24.3123 -92.842 147.648 -94.1728 148.6729 29.1629 146.6224 29.4681 -90.0418 9.1273 -171.7246 -168.8858 10.2624 -179.3613 -0.9972 -1.3571 177.007 2.5269 -172.5753 -178.8635 6.0344 107.025 -133.0905 -12.4758 -71.5876 48.2969 168.9116 -9.1483 165.6543 171.7754 -13.4221 -12.3191 163.4757 166.7674 -17.4378 148.0557 -90.0744 28.8978 -26.9182 94.9518 -146.0761 5.8043 -177.6448 -170.3168 6.2341 179.1397 -4.1433 -4.9465 171.7706 -5.7217 177.5238 175.9464 -0.808 3.4169 -179.7518 -173.1711 3.6603 -3.0284 178.6546 173.5489 -4.7682 0.313 179.4627 -176.4698 2.68 -1.8101 -179.7112 176.4749 -1.4262 3.1909 -178.9021 -175.9551</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-1.8746"
                                 y3="-0.9239"
                                 z3="0.0352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.5645"
                                 y3="0.2926"
                                 z3="0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.8550"
                                 y3="-2.0632"
                                 z3="0.0939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.0441"
                                 y3="0.0866"
                                 z3="0.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.1582"
                                 y3="-1.3762"
                                 z3="-0.3352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4731"
                                 y3="-0.9733"
                                 z3="0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8851"
                                 y3="1.4900"
                                 z3="0.0247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.2609" y3="0.2457" z3="0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4878"
                                 y3="1.4592"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7006"
                                 y3="0.1968"
                                 z3="-0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2115"
                                 y3="-2.1956"
                                 z3="0.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6524"
                                 y3="2.7724"
                                 z3="0.0447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3540"
                                 y3="-1.0631"
                                 z3="0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1008"
                                 y3="2.8386"
                                 z3="-0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6014"
                                 y3="-2.2384"
                                 z3="0.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5361"
                                 y3="1.3421"
                                 z3="-0.0402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7571"
                                 y3="-1.1438"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9307"
                                 y3="1.2486"
                                 z3="-0.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5415"
                                 y3="0.0048"
                                 z3="-0.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6039"
                                 y3="-2.8762"
                                 z3="-0.5929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9271"
                                 y3="-2.4430"
                                 z3="1.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4005"
                                 y3="0.2216"
                                 z3="1.1309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.6062"
                                 y3="0.7270"
                                 z3="-0.5805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2424"
                                 y3="-1.4184"
                                 z3="-1.4302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.0452"
                                 y3="-1.8691"
                                 z3="0.0749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.3273"
                                 y3="-3.1401"
                                 z3="0.0807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4037"
                                 y3="3.3685"
                                 z3="0.9299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4876"
                                 y3="3.3454"
                                 z3="-0.8744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7339"
                                 y3="2.6193"
                                 z3="0.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.6829"
                                 y3="3.0081"
                                 z3="0.8974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6557"
                                 y3="2.9938"
                                 z3="-0.9465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.5811"
                                 y3="3.6894"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0898"
                                 y3="-3.2110"
                                 z3="0.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.2356"
                                 y3="2.3686"
                                 z3="-0.0618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2558"
                                 y3="-2.1114"
                                 z3="0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.5370"
                                 y3="2.1498"
                                 z3="-0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6243"
                                 y3="-0.0737"
                                 z3="-0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2032999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7730067 0.2829857 0.2089470</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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">1.17431 0.81363 0.75047 0.41433 0.92974 0.91000 0.77684 -0.05224 0.04681 0.20796 1.17432 0.81363 0.75427 0.40264 0.90534 0.94745 0.77323 -0.00153 -0.08985 0.20608 1.17420 0.81417 0.72349 0.62329 0.86400 0.91229 0.92648 0.09081 0.16723 0.24095 1.17419 0.81416 0.72382 0.61843 0.89372 0.88907 0.92497 0.13874 0.14626 0.23235 1.17427 0.81419 0.72452 0.62126 0.89362 0.85889 0.91897 0.15859 0.08296 0.22396 1.17422 0.81367 0.75185 0.42968 0.94115 0.93218 0.79246 -0.09216 -0.26548 0.21299 1.17429 0.81370 0.74976 0.40441 0.93165 0.91801 0.78006 -0.09600 0.03488 0.21784 1.17424 0.81365 0.74660 0.46729 0.92044 0.92473 0.79723 -0.11707 -0.01457 0.21260 1.17430 0.81374 0.74820 0.40552 0.92818 0.90235 0.78178 -0.06715 -0.18097 0.20892 1.17428 0.81367 0.75114 0.45639 0.92540 0.92765 0.78280 -0.09850 -0.10291 0.21543 1.17431 0.81390 0.74767 0.57200 0.94115 0.93981 0.76001 0.15051 0.14919 0.25293 1.17414 0.81421 0.72222 0.72131 0.92696 0.90591 0.92449 0.27510 0.20393 0.22080 1.17425 0.81374 0.75826 0.37943 0.94095 0.93621 0.78052 -0.13857 -0.32858 0.19922 1.17411 0.81416 0.71992 0.76081 0.94497 0.89892 0.92035 0.28987 0.20162 0.24092 1.17432 0.81391 0.74828 0.56994 0.94009 0.93665 0.76397 0.21227 0.13254 0.25318 1.17431 0.81389 0.75407 0.52184 0.93091 0.95875 0.75322 -0.00274 0.15560 0.25850 1.17434 0.81394 0.75109 0.55919 0.92663 0.94441 0.76321 0.08355 0.20786 0.25191 1.17436 0.81403 0.75208 0.52780 0.93747 0.93658 0.75868 0.08079 0.09871 0.25016 1.17436 0.81408 0.75365 0.52319 0.94670 0.93055 0.75760 0.14996 -0.04404 0.24211 0.51853 0.25819 0.51692 0.24705 0.51684 0.24725 0.51875 0.26053 0.51797 0.25904 0.52030 0.25554 0.52169 0.23164 0.51350 0.24648 0.51328 0.24672 0.51925 0.22422 0.51389 0.24537 0.51415 0.24643 0.52078 0.18810 0.52043 0.24011 0.52775 0.21911 0.52072 0.23575 0.52197 0.24749 0.52179 0.24665</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2486 0.6845 0.0687</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4256</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.6593 -99.7009 -116.1352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3738 -0.3758 -0.2978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8392 5.7976 -10.6367 -0.3738 -0.3758 -0.2978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.5786 -14.5739 0.6902 15.9073 -5.6266 0.6825 -7.2095 -1.8226 -0.0707 0.1780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4686.1647 -1862.5132 -165.3940 -10.9999 -10.5574 -15.7675 -1.0935 -1.0839 0.1681 -1088.0768 -904.9444 -359.9509 -7.8596 -0.4654 4.1931</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.894253"
                                 y3="-0.910525"
                                 z3="0.015293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.595859"
                                 y3="0.301076"
                                 z3="-0.059145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.853731"
                                 y3="-2.094972"
                                 z3="0.027934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.098391"
                                 y3="0.047651"
                                 z3="-0.135584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.189811"
                                 y3="-1.471023"
                                 z3="-0.481958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.474536"
                                 y3="-0.928946"
                                 z3="0.09687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.912264"
                                 y3="1.545508"
                                 z3="0.037476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.260109"
                                 y3="0.322793"
                                 z3="0.047317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.489729"
                                 y3="1.560825"
                                 z3="0.118263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.731222"
                                 y3="0.233914"
                                 z3="-0.053295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.221378"
                                 y3="-2.184313"
                                 z3="0.27087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.717593"
                                 y3="2.836446"
                                 z3="0.084158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.383933"
                                 y3="-1.04043"
                                 z3="0.171442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.168624"
                                 y3="2.908712"
                                 z3="0.394726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.595275"
                                 y3="-2.234128"
                                 z3="0.366476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.57896"
                                 y3="1.320498"
                                 z3="-0.448759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.808809"
                                 y3="-1.141284"
                                 z3="0.129205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.975224"
                                 y3="1.194915"
                                 z3="-0.513365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.60656"
                                 y3="-0.036961"
                                 z3="-0.189592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.520513"
                                 y3="-2.937282"
                                 z3="-0.605976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.966607"
                                 y3="-2.492679"
                                 z3="1.057955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.578598"
                                 y3="0.265959"
                                 z3="0.84073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.610731"
                                 y3="0.675154"
                                 z3="-0.888282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.250032"
                                 y3="-1.590098"
                                 z3="-1.579662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.080448"
                                 y3="-1.954322"
                                 z3="-0.043893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.372327"
                                 y3="-3.100887"
                                 z3="0.353036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.71402"
                                 y3="3.286343"
                                 z3="1.097193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.317457"
                                 y3="3.600451"
                                 z3="-0.606987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.770507"
                                 y3="2.656335"
                                 z3="-0.186209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.097138"
                                 y3="2.796959"
                                 z3="0.976491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.412875"
                                 y3="3.471892"
                                 z3="-0.528704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.51042"
                                 y3="3.55049"
                                 z3="0.980859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.115032"
                                 y3="-3.184031"
                                 z3="0.538595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.138784"
                                 y3="2.266294"
                                 z3="-0.762715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.268423"
                                 y3="-2.117485"
                                 z3="0.326251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.579732"
                                 y3="2.05234"
                                 z3="-0.830047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.69775"
                                 y3="-0.126687"
                                 z3="-0.223665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2032999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.402059 0.000000 1.524360 2.411458 0.000000 2.408130 1.525671 2.483295 0.000000 2.414747 2.420700 1.560260 1.560354 0.000000 1.422178 2.457093 2.650461 3.760333 3.798968 0.000000 2.456199 1.423112 3.760259 2.655688 3.815297 2.862431 0.000000 2.482614 2.858034 3.942330 4.371004 4.826976 1.452242 2.492856 0.000000 2.844443 2.460533 4.354483 3.921297 4.821096 2.489909 1.424909 1.449142 0.000000 3.802435 4.327606 5.143161 5.833169 6.176504 2.498031 3.873436 1.477226 2.592827 0.000000 2.482690 3.771325 3.085984 4.879270 4.531459 1.445863 4.303308 2.517351 3.815104 2.869239 0.000000 3.836981 2.542333 4.933618 3.119658 4.587178 4.382880 1.522253 3.896988 2.567440 5.155969 5.820690 0.000000 4.283005 5.162474 5.344696 6.580176 6.620155 2.861614 5.016206 2.526740 3.876505 1.449307 2.448468 6.408069 0.000000 4.357293 3.827288 5.857135 5.164719 6.240722 3.902562 2.513175 2.610755 1.525340 3.130013 5.094804 2.903777 4.533561 0.000000 3.748607 4.916708 4.464037 6.154381 5.896557 2.461768 5.166886 2.902133 4.337109 2.507174 1.378120 6.662676 1.443930 5.337128 0.000000 5.020203 5.288646 6.434813 6.804795 7.321882 3.831651 4.523068 2.572660 3.129876 1.433777 4.284829 5.534941 2.448810 3.007259 3.777249 0.000000 5.708865 6.567774 6.731212 8.000468 8.028709 4.288726 6.321229 3.839727 5.077297 2.498168 3.738668 7.643185 1.429065 5.451964 2.479987 2.811929 0.000000 6.258043 6.647134 7.599407 8.163467 8.589296 4.968252 5.923584 3.857077 4.524229 2.484095 5.111317 6.917040 2.828062 4.272228 4.265748 1.403388 2.428665 0.000000 6.562443 7.211528 7.742007 8.705530 8.917296 5.166743 6.711992 4.367744 5.349754 2.891283 4.904383 7.872396 2.465232 5.358516 3.768898 2.453778 1.399132 1.421595 0.000000 2.210412 3.285067 1.105604 3.408929 2.225276 2.951852 4.569399 4.334367 4.988143 5.332841 2.975531 5.818167 5.315638 6.512182 4.287166 6.645151 6.620152 7.699235 7.705868 0.000000 2.177223 3.031573 1.109889 3.026342 2.216154 3.095055 4.296506 4.399996 4.842400 5.544257 3.298157 5.423086 5.614553 6.280492 4.621229 6.896653 6.971019 8.016009 8.058523 1.779139 0.000000 3.044859 2.177673 3.034765 1.109705 2.217603 4.338715 3.064604 4.903653 4.349423 6.372922 5.419256 3.262384 7.115577 5.451530 6.677728 7.348841 8.534353 8.710017 9.247727 4.073011 3.202465 0.000000 3.272625 2.210681 3.405891 1.105805 2.224488 4.544421 2.982661 4.972381 4.333612 6.411884 5.733189 3.033281 7.279530 5.429284 6.967986 7.231964 8.673141 8.609839 9.271123 4.183109 4.065235 1.777063 0.000000 2.924961 2.936801 2.188360 2.188739 1.105785 4.183570 4.232295 5.162130 5.191449 6.436786 4.875558 4.971012 6.883167 6.607725 6.194339 7.509038 8.250247 8.749178 9.098558 2.398793 3.069015 3.067768 2.395720 0.000000 3.353335 3.355628 2.232310 2.231757 1.103953 4.720767 4.721528 5.806472 5.784224 7.154531 5.316138 5.343308 7.523201 7.168978 6.694174 8.339958 8.928039 9.599129 9.876013 2.799181 2.443812 2.442142 2.801387 1.783490 0.000000 2.688497 4.085014 2.697206 4.902611 4.234012 2.189383 4.905096 3.495000 4.669096 3.963700 1.095146 6.389404 3.446074 6.034041 2.150095 5.376022 4.622990 6.172986 5.871235 2.358214 2.756287 5.409825 5.810629 4.588507 4.861951 0.000000 4.410921 3.203576 5.488296 3.731668 5.225343 4.876945 2.190050 4.327853 2.980467 5.513722 6.263182 1.108449 6.750341 2.990937 7.041276 5.854071 7.942807 7.191241 8.141932 6.455365 5.784672 3.558812 3.789186 5.771011 5.862306 6.843537 0.000000 4.573318 3.356116 5.755742 4.002041 5.407513 4.940365 2.191417 4.220782 2.833135 5.294521 6.378073 1.105212 6.651827 2.768128 7.092208 5.403529 7.781849 6.737448 7.832433 6.540886 6.349776 4.281061 3.727680 5.623411 6.229503 7.043657 1.777682 0.000000 4.035272 2.634993 4.843682 2.629696 4.159131 4.878299 2.176474 4.663241 3.472225 6.012887 6.290941 1.101893 7.188263 3.989729 7.281051 6.493776 8.483362 7.889178 8.799381 5.746933 5.357849 2.724245 2.263617 4.494869 4.795243 6.707012 1.777694 1.783189 0.000000 4.859810 4.576047 6.359255 5.982385 6.949430 4.138388 3.391810 2.772270 2.186946 2.834029 5.106655 3.917906 4.126681 1.101398 5.092356 2.531218 4.856007 3.615189 4.659066 6.962264 6.670902 6.215977 6.368611 7.373766 7.859925 6.110041 3.844346 3.848697 5.006558 0.000000 4.982404 4.396253 6.478467 5.677278 6.754207 4.532793 3.072098 3.204990 2.210302 3.528251 5.715649 3.252571 4.973562 1.108852 5.895598 3.053982 5.765987 4.227906 5.478507 7.048989 7.036653 6.088362 5.760872 6.962109 7.736629 6.677980 3.529227 2.734478 4.275877 1.785879 0.000000 4.769482 3.998669 6.186309 5.137106 6.394790 4.565968 2.622039 3.447208 2.168702 4.134502 5.824738 2.487075 5.487165 1.102965 6.186535 4.069513 6.433801 5.282276 6.357928 6.974934 6.523702 5.230473 5.345446 6.853219 7.227602 6.682368 2.222422 2.406062 3.576273 1.775408 1.771280 0.000000 4.638646 5.890310 5.112282 7.035973 6.612637 3.462137 6.232075 3.997488 5.429099 3.489984 2.158017 7.733493 2.191377 6.397712 1.096398 4.634747 2.685013 4.872586 4.079463 4.781130 5.154683 7.536470 7.884489 6.895047 7.323005 2.495656 8.093053 8.184651 8.323147 6.082770 6.952537 7.241710 0.000000 5.192577 5.174354 6.676150 6.649664 7.355099 4.216383 4.191757 2.821838 2.860575 2.190879 4.955063 4.962526 3.444876 2.373584 4.671645 1.089427 3.898216 2.140686 3.423941 6.986474 7.213021 7.189965 6.935665 7.507072 8.393308 6.029694 5.296175 4.654279 5.950144 2.095583 2.118252 3.421621 5.603571 0.000000 6.287450 7.288096 7.128435 8.654750 8.521317 4.894987 7.190396 4.700994 6.017744 3.480018 4.047976 8.567640 2.176078 6.486578 2.675995 3.908281 1.096832 3.429710 2.170026 6.901505 7.281609 9.176888 9.386868 8.744983 9.357618 4.743876 8.862856 8.771519 9.363566 5.884863 6.843781 7.442566 2.412406 4.993869 0.000000 7.169773 7.426326 8.555273 8.933693 9.457280 5.940779 6.569283 4.735002 5.180764 3.467567 6.177094 7.396049 3.922976 4.657393 5.358401 2.164269 3.422532 1.095854 2.185425 8.681014 9.009383 9.479328 9.293257 9.580919 10.487633 7.244192 7.644333 7.072314 8.396775 3.993306 4.412327 5.606557 5.947059 2.451231 4.338361 0.000000 7.636099 8.306263 8.778683 9.798088 9.981874 6.232453 7.795944 5.462912 6.422578 3.986527 5.871034 8.927088 3.460118 6.337767 4.649718 3.445557 2.173022 2.190355 1.095402 8.693989 9.072571 10.338783 10.360957 10.145869 10.933532 6.784120 9.173403 8.847714 9.868865 5.581551 6.400994 7.315318 4.771190 4.322403 2.511704 2.523058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7361196 0.2741004 0.2038351</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= 221 221 221 221 221 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="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= 10322 LenP2D= 33859.</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= 1.36D-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= 221 221 221 221 221 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">-733.479482220501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.606959540999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127477320498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.800956786904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193997245905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.798385738935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002571047969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.810483458844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012097719909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811211290834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727831990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811235249065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023958231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811243079829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007830763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811159599997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083479832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811159457538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160029145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160231460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160253487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160254293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160254324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160254346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.811160254378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-733.811160254</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">7.313278839395e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.403332596737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.588360216749e+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=   498073600 MDV=   168899311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   168899311 LenY=   168847794</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">-4.91243744e-01 2.69308961e-01 2.70098989e-02</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">6 6 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">-0.009044405 0.002364423 0.001165986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004460728 -0.019328666 0.001735379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756698 0.000421063 -0.005336490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699401 -0.006342699 -0.007085014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015371978 -0.010828171 -0.001153557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010641321 0.007471733 -0.000275969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785844 0.006016378 0.000697477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005152318 0.017446156 -0.000453029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004589044 0.024026118 0.000121462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901658 0.017936737 -0.000322604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027397650 -0.027319078 0.000266811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012339109 0.005013009 0.001836419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013886856 0.004573589 -0.000172039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011720652 0.011100976 -0.001525610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033381085 -0.028422963 0.000990694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022094896 0.007818698 -0.000659583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017035726 -0.000165554 -0.000210804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007471406 0.009547846 -0.000126249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015801914 -0.018653959 0.000274702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462329 -0.008869859 -0.000077434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203402 -0.007111250 0.006744339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673505 0.003689890 0.006684660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005132297 0.007193994 0.000481524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094383 0.000069844 -0.004741727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006079590 -0.003776660 0.001864076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005456041 -0.002624415 0.000130828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357159 0.007833480 0.001238290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719529 0.008075043 -0.002076546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005243118 -0.005302878 -0.000334371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013235510 0.001749778 -0.000517909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013565748 0.001740854 0.000213177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013912304 -0.004263113 0.000539046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005157456 -0.003133914 0.000040064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014176257 0.003823750 0.000086993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021991 -0.006388049 0.000141363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082180 0.006015931 -0.000148423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007181875 -0.001398061 -0.000035933</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033381085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009358767</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839004834891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839124725213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119890322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839123739261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000985952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839125069003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001329742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197898091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072829088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198380987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198236625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198440280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198447860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198448087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198448099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839198448125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-733.839198448</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.298944609054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.356613535410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.565817633351e+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=   498073600 MDV=   168899311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   168899311 LenY=   168847794</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">
                  <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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.298944609054D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10373.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T07:52:13.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C 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">0.028149 0.114448 -0.536912 -0.555729 -0.471240 0.309440 0.071421 0.074857 0.285142 0.154670 -0.501482 -0.889074 0.484576 -0.965635 -0.545155 -0.318349 -0.476129 -0.330655 -0.248166 0.223285 0.236038 0.235903 0.220715 0.222989 0.224154 0.246670 0.240018 0.240006 0.256524 0.240737 0.239426 0.291122 0.239463 0.253144 0.243524 0.230546 0.231556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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">1.17436 0.81368 0.75011 0.44225 0.92013 0.90266 0.77243 -0.04460 0.01510 0.21245 1.17438 0.81372 0.75169 0.44330 0.89072 0.92974 0.77027 -0.00695 -0.08584 0.21629 1.17426 0.81418 0.72155 0.65136 0.85386 0.90198 0.91674 0.10584 0.17189 0.22088 1.17427 0.81418 0.72185 0.64789 0.87982 0.87343 0.91810 0.14232 0.14739 0.22238 1.17432 0.81422 0.72329 0.63953 0.88318 0.84662 0.91654 0.15360 0.08646 0.22056 1.17431 0.81374 0.74745 0.50044 0.92365 0.91040 0.78304 -0.07850 -0.24009 0.21462 1.17437 0.81381 0.74719 0.45598 0.91081 0.89772 0.77391 -0.10497 -0.01892 0.21564 1.17434 0.81373 0.74414 0.51457 0.90006 0.91011 0.78568 -0.10064 -0.08852 0.23005 1.17438 0.81381 0.74563 0.46120 0.90847 0.88748 0.77748 -0.02482 -0.10227 0.20018 1.17435 0.81374 0.74711 0.50496 0.90626 0.90679 0.78174 -0.09587 -0.07687 0.18649 1.17436 0.81394 0.74880 0.57246 0.93862 0.92050 0.76142 0.11987 0.14963 0.25171 1.17418 0.81427 0.72060 0.73904 0.91846 0.89662 0.91784 0.24172 0.19782 0.23714 1.17435 0.81381 0.75407 0.45335 0.92281 0.90974 0.77301 -0.12794 -0.28237 0.19343 1.17418 0.81423 0.71957 0.76125 0.93581 0.88437 0.91242 0.25605 0.18615 0.24389 1.17436 0.81395 0.74868 0.57468 0.93629 0.91593 0.76749 0.19158 0.13051 0.25274 1.17436 0.81395 0.75227 0.55089 0.92401 0.92061 0.77384 0.03011 0.18485 0.23632 1.17438 0.81398 0.75115 0.56750 0.91487 0.92980 0.76975 0.08740 0.19568 0.25000 1.17440 0.81411 0.75247 0.53365 0.92455 0.91097 0.77323 0.04787 0.09942 0.24090 1.17440 0.81413 0.75273 0.54036 0.93883 0.90338 0.76737 0.14680 -0.00903 0.22796 0.51367 0.26428 0.51103 0.26132 0.51114 0.26298 0.51376 0.26654 0.51487 0.26229 0.51540 0.26716 0.51821 0.23848 0.50787 0.25712 0.51002 0.25360 0.51422 0.24232 0.51067 0.22591 0.50889 0.26705 0.51390 0.24288 0.51628 0.24882 0.52141 0.22152 0.51690 0.24372 0.51672 0.25833 0.51639 0.25589</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">C C 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">0.041425 0.102648 -0.532553 -0.541635 -0.458319 0.250933 0.134460 0.116481 0.158466 0.151291 -0.451307 -0.857687 0.415732 -0.887915 -0.506216 -0.361218 -0.454503 -0.271569 -0.256929 0.222047 0.227653 0.225881 0.219699 0.222836 0.217441 0.243306 0.235008 0.236383 0.243461 0.263426 0.224064 0.243215 0.234898 0.257065 0.239377 0.224945 0.227713</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">-5.15378114e-01 1.77351078e-01 1.82722501e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3100 0.4508 0.0464</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3861</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.3536 -100.0017 -116.8676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2517 -0.9354 -1.9094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0540 5.4060 -11.4600 -0.2517 -0.9354 -1.9094</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.0107 -20.3387 2.0839 12.2826 -10.2504 -3.2776 -5.5647 -2.4942 1.7940 -8.0659</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4758.0824 -1923.7311 -215.6341 -10.8730 -26.3784 -17.5230 -8.9047 8.7747 19.9783 -1118.9549 -929.1105 -371.5684 -29.5140 -6.7319 7.8074</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">-733.8391984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.37E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.767E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5009944,4.0191989,-8.5201933,-0.1871113,-0.6954692,-1.4195779</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5153781 0.1773511 0.0182723</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.89425286"
                        y3="-0.91052481"
                        z3="0.01529258">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039690 -0.000013868 0.000025971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042517 0.000067526 0.000067829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012967 0.000021693 -0.000075783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041977 -0.000033663 -0.000051756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014428 -0.000003364 0.000021208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032909 0.000006614 0.000024061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010232 -0.000036019 0.000011544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001386 0.000017489 -0.000066149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040257 -0.000062425 -0.000049729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027315 -0.000003412 -0.000034790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024989 0.000000362 -0.000013078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032962 0.000013816 -0.000070851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000367 0.000010832 0.000016032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000103443 0.000053896 -0.000049138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002998 -0.000001657 -0.000013926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013695 -0.000013717 0.000029279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011314 0.000007878 -0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000020858 -0.000019052 0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013584 0.000017351 -0.000012015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008067 0.000018616 0.000022615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013214 -0.000001779 0.000017057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012425 -0.000001167 0.000018577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003958 -0.000015437 0.000024849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004706 -0.000000349 -0.000007728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000019445 0.000016728 0.000009091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004190 0.000014214 0.000006868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000025864 -0.000005345 0.000028202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003830 -0.000014616 0.000045335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010145 0.000001982 -0.000017883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000032386 -0.000005599 0.000027798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000775 -0.000020264 0.000023910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000015664 -0.000016355 -0.000003445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008867 0.000011370 0.000010522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000032907 -0.000015536 0.000035532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005081 0.000001710 0.000000216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007868 -0.000000845 -0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008495 0.000002390 -0.000000753</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.59585908"
                        y3="0.30107613"
                        z3="-0.05914521"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.85373128"
                        y3="-2.09497247"
                        z3="0.02793354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.09839144"
                        y3="0.04765122"
                        z3="-0.13558386"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.18981122"
                        y3="-1.47102306"
                        z3="-0.48195784"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.47453583"
                        y3="-0.92894561"
                        z3="0.09686967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91226354"
                        y3="1.54550785"
                        z3="0.03747639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26010861"
                        y3="0.32279307"
                        z3="0.04731689"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.48972942"
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                        z3="0.11826259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73122218"
                        y3="0.23391398"
                        z3="-0.05329545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2213778"
                        y3="-2.18431301"
                        z3="0.27086964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71759261"
                        y3="2.8364461"
                        z3="0.084158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38393286"
                        y3="-1.04043026"
                        z3="0.171442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.16862443"
                        y3="2.90871228"
                        z3="0.39472587"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.59527453"
                        y3="-2.23412774"
                        z3="0.36647563"/>
                  <atom elementType="C"
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                        x3="2.57896002"
                        y3="1.32049849"
                        z3="-0.44875855"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.80880877"
                        y3="-1.14128428"
                        z3="0.12920545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.97522362"
                        y3="1.19491454"
                        z3="-0.5133649"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.60656025"
                        y3="-0.03696104"
                        z3="-0.18959246"/>
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                        id="a20"
                        x3="-2.52051278"
                        y3="-2.9372821"
                        z3="-0.60597575"/>
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                        id="a21"
                        x3="-2.96660726"
                        y3="-2.49267879"
                        z3="1.05795456"/>
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                        x3="-4.57859761"
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                        z3="0.84072998"/>
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                        x3="-4.61073055"
                        y3="0.67515364"
                        z3="-0.88828167"/>
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                        id="a24"
                        x3="-4.2500323"
                        y3="-1.59009813"
                        z3="-1.5796618"/>
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                        x3="-5.08044789"
                        y3="-1.95432237"
                        z3="-0.04389287"/>
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                        x3="-0.37232713"
                        y3="-3.10088674"
                        z3="0.35303601"/>
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                        x3="-2.71401995"
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                        z3="1.09719303"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31745736"
                        y3="3.60045128"
                        z3="-0.60698678"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.77050708"
                        y3="2.65633498"
                        z3="-0.18620906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.09713844"
                        y3="2.79695859"
                        z3="0.976491"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41287492"
                        y3="3.47189164"
                        z3="-0.52870406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.51042001"
                        y3="3.55048969"
                        z3="0.98085893"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.11503171"
                        y3="-3.18403074"
                        z3="0.53859511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1387842"
                        y3="2.26629368"
                        z3="-0.76271508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.26842322"
                        y3="-2.11748508"
                        z3="0.32625099"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.57973184"
                        y3="2.05233992"
                        z3="-0.83004703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6977498"
                        y3="-0.12668749"
                        z3="-0.22366546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2032999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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(C19H18)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.89425"
                        y3="-0.91053"
                        z3="0.01529"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.59586"
                        y3="0.30108"
                        z3="-0.05915"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.85373"
                        y3="-2.09497"
                        z3="0.02793"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.09839"
                        y3="0.04765"
                        z3="-0.13558"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.18981"
                        y3="-1.47102"
                        z3="-0.48196"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.47454"
                        y3="-0.92895"
                        z3="0.09687"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91226"
                        y3="1.54551"
                        z3="0.03748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26011"
                        y3="0.32279"
                        z3="0.04732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.48973"
                        y3="1.56083"
                        z3="0.11826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73122"
                        y3="0.23391"
                        z3="-0.0533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.22138"
                        y3="-2.18431"
                        z3="0.27087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71759"
                        y3="2.83645"
                        z3="0.08416"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38393"
                        y3="-1.04043"
                        z3="0.17144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.16862"
                        y3="2.90871"
                        z3="0.39473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.59528"
                        y3="-2.23413"
                        z3="0.36648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.57896"
                        y3="1.3205"
                        z3="-0.44876"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.80881"
                        y3="-1.14128"
                        z3="0.12921"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.97522"
                        y3="1.19491"
                        z3="-0.51337"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.60656"
                        y3="-0.03696"
                        z3="-0.18959"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.52051"
                        y3="-2.93728"
                        z3="-0.60598"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96661"
                        y3="-2.49268"
                        z3="1.05795"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5786"
                        y3="0.26596"
                        z3="0.84073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61073"
                        y3="0.67515"
                        z3="-0.88828"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.25003"
                        y3="-1.5901"
                        z3="-1.57966"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.08045"
                        y3="-1.95432"
                        z3="-0.04389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.37233"
                        y3="-3.10089"
                        z3="0.35304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.71402"
                        y3="3.28634"
                        z3="1.09719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31746"
                        y3="3.60045"
                        z3="-0.60699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.77051"
                        y3="2.65634"
                        z3="-0.18621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.09714"
                        y3="2.79696"
                        z3="0.97649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41288"
                        y3="3.47189"
                        z3="-0.5287"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.51042"
                        y3="3.55049"
                        z3="0.98086"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.11503"
                        y3="-3.18403"
                        z3="0.5386"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.13878"
                        y3="2.26629"
                        z3="-0.76272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.26842"
                        y3="-2.11748"
                        z3="0.32625"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.57973"
                        y3="2.05234"
                        z3="-0.83005"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.69775"
                        y3="-0.12669"
                        z3="-0.22367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2032999999999</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/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;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-26658.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=000173887-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">000173887</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">12 12 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">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 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">0.000088 0.000029 0.040025 0.006307</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">-2.156398e-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">1327.0622352850</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">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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="C"
                                 id="a1"
                                 x3="-1.894253"
                                 y3="-0.910525"
                                 z3="0.015293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.595859"
                                 y3="0.301076"
                                 z3="-0.059145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.853731"
                                 y3="-2.094972"
                                 z3="0.027934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.098391"
                                 y3="0.047651"
                                 z3="-0.135584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.189811"
                                 y3="-1.471023"
                                 z3="-0.481958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.474536"
                                 y3="-0.928946"
                                 z3="0.09687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.912264"
                                 y3="1.545508"
                                 z3="0.037476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.260109"
                                 y3="0.322793"
                                 z3="0.047317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.489729"
                                 y3="1.560825"
                                 z3="0.118263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.731222"
                                 y3="0.233914"
                                 z3="-0.053295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.221378"
                                 y3="-2.184313"
                                 z3="0.27087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.717593"
                                 y3="2.836446"
                                 z3="0.084158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.383933"
                                 y3="-1.04043"
                                 z3="0.171442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.168624"
                                 y3="2.908712"
                                 z3="0.394726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.595275"
                                 y3="-2.234128"
                                 z3="0.366476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.57896"
                                 y3="1.320498"
                                 z3="-0.448759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.808809"
                                 y3="-1.141284"
                                 z3="0.129205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.975224"
                                 y3="1.194915"
                                 z3="-0.513365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.60656"
                                 y3="-0.036961"
                                 z3="-0.189592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.520513"
                                 y3="-2.937282"
                                 z3="-0.605976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.966607"
                                 y3="-2.492679"
                                 z3="1.057955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.578598"
                                 y3="0.265959"
                                 z3="0.84073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.610731"
                                 y3="0.675154"
                                 z3="-0.888282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.250032"
                                 y3="-1.590098"
                                 z3="-1.579662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.080448"
                                 y3="-1.954322"
                                 z3="-0.043893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.372327"
                                 y3="-3.100887"
                                 z3="0.353036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.71402"
                                 y3="3.286343"
                                 z3="1.097193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.317457"
                                 y3="3.600451"
                                 z3="-0.606987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.770507"
                                 y3="2.656335"
                                 z3="-0.186209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.097138"
                                 y3="2.796959"
                                 z3="0.976491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.412875"
                                 y3="3.471892"
                                 z3="-0.528704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.51042"
                                 y3="3.55049"
                                 z3="0.980859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.115032"
                                 y3="-3.184031"
                                 z3="0.538595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.138784"
                                 y3="2.266294"
                                 z3="-0.762715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.268423"
                                 y3="-2.117485"
                                 z3="0.326251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.579732"
                                 y3="2.05234"
                                 z3="-0.830047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.69775"
                                 y3="-0.126687"
                                 z3="-0.223665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2032999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.402059 0.000000 1.524360 2.411457 0.000000 2.408130 1.525670 2.483294 0.000000 2.414747 2.420700 1.560260 1.560354 0.000000 1.422178 2.457093 2.650460 3.760333 3.798968 0.000000 2.456199 1.423112 3.760259 2.655688 3.815297 2.862431 0.000000 2.482614 2.858034 3.942330 4.371004 4.826976 1.452243 2.492856 0.000000 2.844444 2.460533 4.354482 3.921298 4.821097 2.489909 1.424909 1.449142 0.000000 3.802435 4.327606 5.143161 5.833168 6.176503 2.498031 3.873436 1.477226 2.592826 0.000000 2.482690 3.771325 3.085984 4.879270 4.531459 1.445863 4.303309 2.517351 3.815104 2.869239 0.000000 3.836981 2.542333 4.933617 3.119658 4.587178 4.382881 1.522253 3.896988 2.567440 5.155969 5.820690 0.000000 4.283005 5.162474 5.344696 6.580176 6.620155 2.861614 5.016207 2.526739 3.876505 1.449307 2.448469 6.408069 0.000000 4.357293 3.827288 5.857134 5.164718 6.240722 3.902562 2.513175 2.610755 1.525339 3.130013 5.094804 2.903777 4.533561 0.000000 3.748608 4.916708 4.464037 6.154382 5.896557 2.461769 5.166887 2.902133 4.337110 2.507174 1.378120 6.662676 1.443930 5.337128 0.000000 5.020203 5.288646 6.434812 6.804795 7.321882 3.831651 4.523068 2.572659 3.129876 1.433777 4.284829 5.534941 2.448809 3.007260 3.777249 0.000000 5.708865 6.567774 6.731212 8.000468 8.028709 4.288727 6.321229 3.839726 5.077297 2.498168 3.738668 7.643186 1.429065 5.451964 2.479988 2.811928 0.000000 6.258044 6.647134 7.599407 8.163467 8.589296 4.968253 5.923585 3.857077 4.524229 2.484096 5.111317 6.917041 2.828062 4.272228 4.265749 1.403388 2.428665 0.000000 6.562443 7.211527 7.742007 8.705530 8.917295 5.166743 6.711992 4.367744 5.349753 2.891283 4.904382 7.872396 2.465232 5.358516 3.768898 2.453778 1.399131 1.421595 0.000000 2.210412 3.285067 1.105605 3.408928 2.225276 2.951852 4.569399 4.334367 4.988143 5.332841 2.975531 5.818166 5.315639 6.512182 4.287167 6.645151 6.620152 7.699236 7.705868 0.000000 2.177223 3.031573 1.109890 3.026342 2.216155 3.095055 4.296507 4.399996 4.842400 5.544257 3.298157 5.423086 5.614553 6.280491 4.621229 6.896653 6.971019 8.016010 8.058522 1.779140 0.000000 3.044859 2.177674 3.034765 1.109705 2.217604 4.338715 3.064604 4.903654 4.349424 6.372922 5.419257 3.262383 7.115577 5.451530 6.677729 7.348841 8.534354 8.710017 9.247727 4.073012 3.202466 0.000000 3.272626 2.210681 3.405892 1.105806 2.224488 4.544422 2.982661 4.972382 4.333613 6.411885 5.733190 3.033281 7.279531 5.429284 6.967988 7.231964 8.673141 8.609840 9.271123 4.183109 4.065237 1.777064 0.000000 2.924961 2.936801 2.188360 2.188739 1.105785 4.183569 4.232295 5.162130 5.191449 6.436786 4.875558 4.971012 6.883167 6.607724 6.194339 7.509037 8.250247 8.749178 9.098558 2.398792 3.069015 3.067768 2.395720 0.000000 3.353335 3.355627 2.232310 2.231757 1.103953 4.720766 4.721527 5.806472 5.784225 7.154531 5.316139 5.343308 7.523201 7.168978 6.694174 8.339958 8.928039 9.599130 9.876013 2.799181 2.443813 2.442142 2.801387 1.783490 0.000000 2.688497 4.085014 2.697206 4.902611 4.234012 2.189382 4.905096 3.495000 4.669096 3.963700 1.095146 6.389405 3.446074 6.034041 2.150095 5.376022 4.622991 6.172987 5.871235 2.358214 2.756287 5.409826 5.810630 4.588507 4.861951 0.000000 4.410921 3.203576 5.488295 3.731668 5.225343 4.876945 2.190050 4.327853 2.980468 5.513721 6.263182 1.108449 6.750341 2.990937 7.041276 5.854071 7.942807 7.191241 8.141932 6.455365 5.784672 3.558812 3.789186 5.771011 5.862306 6.843537 0.000000 4.573318 3.356116 5.755741 4.002041 5.407512 4.940365 2.191416 4.220782 2.833135 5.294521 6.378073 1.105212 6.651827 2.768128 7.092208 5.403529 7.781848 6.737448 7.832432 6.540886 6.349776 4.281061 3.727680 5.623410 6.229502 7.043657 1.777683 0.000000 4.035272 2.634993 4.843682 2.629696 4.159131 4.878299 2.176474 4.663241 3.472225 6.012887 6.290941 1.101892 7.188262 3.989728 7.281051 6.493776 8.483362 7.889178 8.799381 5.746933 5.357849 2.724245 2.263617 4.494869 4.795243 6.707013 1.777694 1.783189 0.000000 4.859811 4.576046 6.359254 5.982385 6.949430 4.138389 3.391811 2.772270 2.186945 2.834029 5.106655 3.917906 4.126681 1.101398 5.092357 2.531219 4.856008 3.615189 4.659066 6.962264 6.670902 6.215977 6.368611 7.373765 7.859925 6.110042 3.844345 3.848696 5.006557 0.000000 4.982404 4.396253 6.478467 5.677278 6.754207 4.532793 3.072098 3.204990 2.210303 3.528251 5.715649 3.252571 4.973562 1.108852 5.895598 3.053983 5.765987 4.227906 5.478507 7.048989 7.036654 6.088363 5.760873 6.962109 7.736630 6.677981 3.529227 2.734478 4.275877 1.785879 0.000000 4.769483 3.998669 6.186309 5.137106 6.394790 4.565969 2.622039 3.447208 2.168702 4.134502 5.824738 2.487075 5.487165 1.102965 6.186536 4.069514 6.433801 5.282276 6.357928 6.974934 6.523702 5.230473 5.345446 6.853219 7.227602 6.682368 2.222422 2.406062 3.576273 1.775407 1.771280 0.000000 4.638646 5.890311 5.112282 7.035973 6.612637 3.462137 6.232076 3.997488 5.429099 3.489985 2.158017 7.733493 2.191377 6.397712 1.096398 4.634747 2.685013 4.872587 4.079463 4.781130 5.154683 7.536471 7.884490 6.895047 7.323005 2.495656 8.093053 8.184651 8.323148 6.082771 6.952537 7.241710 0.000000 5.192578 5.174354 6.676150 6.649663 7.355099 4.216383 4.191757 2.821838 2.860575 2.190879 4.955063 4.962526 3.444876 2.373584 4.671646 1.089428 3.898217 2.140687 3.423941 6.986474 7.213022 7.189965 6.935665 7.507072 8.393308 6.029694 5.296175 4.654279 5.950144 2.095583 2.118252 3.421621 5.603572 0.000000 6.287450 7.288095 7.128434 8.654749 8.521317 4.894987 7.190396 4.700994 6.017743 3.480017 4.047976 8.567640 2.176078 6.486578 2.675994 3.908280 1.096832 3.429711 2.170026 6.901505 7.281608 9.176888 9.386868 8.744982 9.357618 4.743876 8.862856 8.771519 9.363566 5.884864 6.843781 7.442566 2.412406 4.993869 0.000000 7.169773 7.426326 8.555273 8.933693 9.457280 5.940780 6.569284 4.735002 5.180764 3.467568 6.177095 7.396049 3.922976 4.657394 5.358401 2.164269 3.422531 1.095854 2.185425 8.681015 9.009383 9.479328 9.293258 9.580919 10.487633 7.244192 7.644334 7.072314 8.396775 3.993307 4.412327 5.606557 5.947059 2.451232 4.338361 0.000000 7.636099 8.306263 8.778683 9.798088 9.981874 6.232454 7.795944 5.462912 6.422578 3.986528 5.871034 8.927089 3.460118 6.337767 4.649718 3.445557 2.173021 2.190355 1.095403 8.693989 9.072571 10.338783 10.360958 10.145869 10.933532 6.784120 9.173403 8.847714 9.868865 5.581551 6.400994 7.315318 4.771191 4.322403 2.511705 2.523058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18</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="C"
                                 id="a1"
                                 x3="1.801135"
                                 y3="-0.968567"
                                 z3="-0.006422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.498263"
                                 y3="0.246444"
                                 z3="0.052985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.7649"
                                 y3="-2.149588"
                                 z3="-0.002315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.0016"
                                 y3="-0.000502"
                                 z3="0.134623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.098055"
                                 y3="-1.514159"
                                 z3="0.501014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3816"
                                 y3="-0.993208"
                                 z3="-0.089526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.810303"
                                 y3="1.487013"
                                 z3="-0.060816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.357625"
                                 y3="0.256399"
                                 z3="-0.057325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.387828"
                                 y3="1.496107"
                                 z3="-0.143576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.828536"
                                 y3="0.163511"
                                 z3="0.042605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.309548"
                                 y3="-2.253267"
                                 z3="-0.247904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.611024"
                                 y3="2.780141"
                                 z3="-0.12343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.476348"
                                 y3="-1.116032"
                                 z3="-0.166203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.275029"
                                 y3="2.837853"
                                 z3="-0.43853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.683131"
                                 y3="-2.309317"
                                 z3="-0.344567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.680706"
                                 y3="1.252106"
                                 z3="0.422713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.900904"
                                 y3="-1.221493"
                                 z3="-0.124429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.07659"
                                 y3="1.122316"
                                 z3="0.487215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.703052"
                                 y3="-0.115985"
                                 z3="0.178849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.433904"
                                 y3="-2.984712"
                                 z3="0.642178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.880549"
                                 y3="-2.560363"
                                 z3="-1.026886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.482282"
                                 y3="0.206718"
                                 z3="-0.843871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.510692"
                                 y3="0.638677"
                                 z3="0.879661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.15728"
                                 y3="-1.618602"
                                 z3="1.600261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.990999"
                                 y3="-1.999929"
                                 z3="0.070445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.28757"
                                 y3="-3.16868"
                                 z3="-0.31729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.607142"
                                 y3="3.216692"
                                 z3="-1.142286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.207234"
                                 y3="3.551691"
                                 z3="0.557127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.66423"
                                 y3="2.607415"
                                 z3="0.150595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.202377"
                                 y3="2.715108"
                                 z3="-1.019939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.522511"
                                 y3="3.41221"
                                 z3="0.477123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.402453"
                                 y3="3.474345"
                                 z3="-1.032186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.19923"
                                 y3="-3.263276"
                                 z3="-0.504853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.244357"
                                 y3="2.203531"
                                 z3="0.724778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.356733"
                                 y3="-2.201857"
                                 z3="-0.30922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.684602"
                                 y3="1.981623"
                                 z3="0.791859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.793954"
                                 y3="-0.209215"
                                 z3="0.212731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2032999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7361197 0.2741004 0.2038351</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= 10322 LenP2D= 33859.</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= 1.36D-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= 221 221 221 221 221 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">-733.541953287694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.655237199158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113283911464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.828055455652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172818256494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.824867404934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003188050718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.838262317926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013394912992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839079730855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000817412929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839101699876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021969021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839108462014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006762138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839196732593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088270579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839196612959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197164700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197374631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197391372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197391975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197392044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197392038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.839197392057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-733.839197392</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">7.298944719212e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.356613553873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.565817649275e+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=334859053.</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= 1.06D-14 1.00D-09 XBig12= 9.49D+02 2.10D+01.</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= 1.06D-14 1.00D-09 XBig12= 1.79D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 9.66D-01 7.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.00D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.46D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.41D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.06D-15 5.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 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 218.65 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">329.895 3.354 224.112 -3.028 8.148 101.948</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">646.599 12.640 466.861 -7.352 30.325 173.124</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">PT3486.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T08:09:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.91351 -9.91097 -9.90912 -9.90862 -9.90625 -9.90524 -9.90017 -9.89967 -9.89916 -9.89779 -9.89768 -9.89735 -9.89716 -9.89684 -9.89623 -9.89551 -9.89436 -9.88911 -9.88592 -0.79803 -0.77645 -0.74008 -0.73330 -0.69509 -0.68082 -0.65954 -0.65353 -0.63057 -0.62031 -0.59268 -0.55222 -0.54826 -0.53281 -0.51417 -0.49494 -0.46586 -0.45393 -0.44386 -0.41919 -0.41785 -0.40432 -0.39043 -0.38381 -0.37568 -0.36715 -0.36264 -0.35838 -0.35477 -0.35012 -0.34146 -0.33781 -0.33374 -0.32898 -0.31494 -0.31322 -0.29930 -0.29838 -0.29588 -0.28818 -0.27810 -0.27081 -0.26193 -0.23509 -0.22106 -0.18896 -0.17770</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.06308 -0.05258 -0.01727 0.00265 0.03604 0.07986 0.08486 0.09213 0.09646 0.09912 0.11146 0.11714 0.12227 0.12611 0.13042 0.13887 0.13999 0.14062 0.14711 0.15567 0.15814 0.16647 0.17403 0.18252 0.18510 0.19048 0.19366 0.19451 0.20600 0.21538 0.22476 0.22919 0.23594 0.23681 0.24270 0.24688 0.25055 0.26024 0.26541 0.27937 0.28661 0.29199 0.29310 0.30178 0.30321 0.30811 0.31544 0.31994 0.32317 0.33576 0.33895 0.34431 0.34678 0.35434 0.36222 0.36779 0.36935 0.37256 0.37756 0.38097 0.39078 0.39260 0.39860 0.40115 0.40633 0.41466 0.41791 0.42128 0.43208 0.43790 0.44308 0.45273 0.45409 0.46857 0.47457 0.48958 0.49516 0.49985 0.50591 0.51741 0.52677 0.55169 0.55929 0.57233 0.57453 0.58723 0.59084 0.59940 0.60608 0.62013 0.64224 0.64585 0.66450 0.67916 0.69683 0.70711 0.73324 0.73750 0.78485 0.79259 0.82597 0.85313 0.87681 0.89370 0.90602 0.91861 0.94151 0.95442 0.96261 0.97313 0.99377 0.99587 1.00551 1.01070 1.02090 1.03531 1.06613 1.07573 1.09420 1.10105 1.12459 1.13925 1.16612 1.17097 1.17325 1.18436 1.20169 1.20495 1.21811 1.23624 1.24358 1.26624 1.27460 1.28443 1.32530 1.34799 1.38174 1.41961 1.45043 1.47154 1.50893 22.28683 22.46828 22.52627 22.56959 22.58048 22.60679 22.61729 22.63348 22.65036 22.65846 22.66827 22.69004 22.69780 22.72760 22.76925 22.77614 22.79247 22.80354 22.88747</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">C C 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">0.041410 0.102663 -0.532549 -0.541634 -0.458311 0.250953 0.134470 0.116483 0.158430 0.151295 -0.451290 -0.857683 0.415717 -0.887901 -0.506211 -0.361222 -0.454502 -0.271570 -0.256930 0.222044 0.227653 0.225878 0.219697 0.222832 0.217439 0.243305 0.235005 0.236377 0.243457 0.263425 0.224061 0.243212 0.234898 0.257065 0.239375 0.224947 0.227712</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">C C 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">0.041410 0.102663 -0.082852 -0.096059 -0.018041 0.250953 0.134470 0.116483 0.158430 0.151295 -0.207985 -0.142844 0.415717 -0.157204 -0.271313 -0.104157 -0.215127 -0.046623 -0.029218</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">5.14769223e-01 1.78993325e-01 -1.99364949e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29895437e+02 3.35401337e+00 2.24111603e+02 -3.02811381e+00 8.14763959e+00 1.01948065e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.3295 -0.0003 -0.0001 0.0004 4.9312 10.8621 54.4845 78.4247 100.6817</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        y3="2.266294"
                        z3="-0.762715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.268423"
                        y3="-2.117485"
                        z3="0.326251"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.579732"
                        y3="2.05234"
                        z3="-0.830047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.69775"
                        y3="-0.126687"
                        z3="-0.223665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2032999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18/c1-12-13(2)19-16-7-4-3-6-14(16)10-11-18(19)17-9-5-8-15(12)17/h3-4,6-7,10-11H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,18,5,17,16,4,3,15,11,7,9,13,2,10,1,6,8/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3C3CCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s8;s6;s7;s10;s9;s11s13;s10;s13;s16;s17s18;s3;s3;s4;s4;s5;s5;s11;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
