<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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,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="-0.1545"
                        y3="0.3855"
                        z3="0.0544"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.1740"
                        y3="-0.1056"
                        z3="0.0083"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2395"
                        y3="-0.5178"
                        z3="0.1382"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3946"
                        y3="1.7788"
                        z3="0.0168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4142"
                        y3="-1.4989"
                        z3="0.0459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2591"
                        y3="0.7977"
                        z3="-0.0755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5484"
                        y3="-0.0161"
                        z3="0.1830"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9823"
                        y3="-1.8949"
                        z3="0.1744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3267"
                        y3="-2.3788"
                        z3="0.1290"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6929"
                        y3="2.6587"
                        z3="-0.0662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0018"
                        y3="2.1748"
                        z3="-0.1117"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7151"
                        y3="2.2492"
                        z3="0.0633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7347"
                        y3="-1.9693"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5680"
                        y3="0.2960"
                        z3="-0.1203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7831"
                        y3="1.3574"
                        z3="0.1458"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8027"
                        y3="-1.0775"
                        z3="-0.0832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7271"
                        y3="-0.8756"
                        z3="0.2685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4293"
                        y3="-1.3634"
                        z3="-0.7698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7826"
                        y3="-2.6279"
                        z3="0.2416"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4876"
                        y3="-3.4547"
                        z3="0.1600"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5325"
                        y3="3.7345"
                        z3="-0.0965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8207"
                        y3="2.8886"
                        z3="-0.1760"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9238"
                        y3="3.3166"
                        z3="0.0358"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9436"
                        y3="-3.0367"
                        z3="0.0270"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4182"
                        y3="0.9718"
                        z3="-0.1848"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.7950"
                        y3="1.7554"
                        z3="0.1811"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8210"
                        y3="-1.4539"
                        z3="-0.1186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.0419"
                        y3="-1.1297"
                        z3="1.2779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.2926"
                        y3="-1.9970"
                        z3="-0.5983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.1541"
                        y3="-1.1397"
                        z3="-1.7949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 18 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/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-797.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=000146322.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000146322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 12 9 13 11 14 15 17 9 19 20 11 21 22 15 23 16 24 16 25 26 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4171 1.4143 1.4143 1.4144 1.4144 1.4025 1.4014 1.4013 1.4026 1.4014 1.4026 1.4014 1.4025 1.3939 1.4613 1.3963 1.0873 1.0883 1.3962 1.0881 1.0882 1.3938 1.088 1.3938 1.088 1.3939 1.088 1.0879 1.0862 1.345 1.0875 1.0845 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 3 1 1 5 1 1 7 1 1 10 2 2 9 2 2 11 3 3 15 3 3 9 5 5 8 4 4 11 6 6 10 4 4 15 5 5 16 6 6 16 7 7 12 13 13 14 7 7 18 17 17 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 4 5 6 6 7 8 8 10 12 12 9 13 13 11 14 14 15 17 17 9 19 19 8 20 20 11 21 21 10 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 18 28 28 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.9859 119.9786 120.0355 119.9825 119.9885 120.029 119.3013 119.2329 121.4659 119.2348 119.2978 121.4674 119.2308 119.3017 121.4674 119.2263 119.3038 121.4699 120.5825 122.9741 116.4434 120.7816 121.9352 117.2829 120.7862 120.5103 118.7035 120.785 120.5336 118.6814 120.7868 120.5253 118.6879 120.5829 120.5851 118.8321 120.5829 120.5951 118.822 120.5827 120.5973 118.82 120.2001 121.079 118.7208 120.1999 119.9037 119.8964 126.1042 115.1664 118.7293 120.3575 121.4855 118.1571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 8 8 1 1 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 9 9 2 2 14 14 2 2 11 11 3 3 17 17 3 3 15 15 3 3 19 19 4 4 21 21 4 4 23 23 5 5 24 24 6 6 25 25 7 7 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 6 5 6 7 8 7 8 10 12 10 12 9 13 9 13 11 14 11 14 15 17 15 17 9 19 9 19 11 21 11 21 15 23 15 23 8 20 8 20 16 24 16 24 10 22 10 22 16 25 16 25 12 26 12 26 18 28 18 28 5 20 5 20 6 22 6 22 7 26 7 26 14 27 14 27 13 27 13 27 29 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.0102 -179.9998 179.9998 -0.0102 179.9995 -0.0109 0.0099 179.9995 0.006 -179.9975 179.9956 -0.008 -0.0104 179.9975 179.9995 0.0075 0.0105 -179.9995 -179.9995 -0.0095 -0.0081 179.9427 -179.9975 -0.0467 0.0121 179.8117 -179.9985 -0.1989 -0.0021 179.9955 -179.9985 -0.0009 0.0042 179.9925 -179.9994 -0.0111 0.0116 -179.9519 -179.9965 0.0399 -0.0087 -179.999 179.9994 0.0092 -0.0067 179.9955 -179.9965 0.0057 0.0126 -179.9982 -179.9975 -0.0084 0.0043 -179.9372 -179.9496 0.1089 -91.0259 88.852 88.9268 -91.1954 -0.0126 179.9516 -179.8213 0.143 0.0025 -179.9996 -179.9952 0.0026 -0.0023 179.9406 -179.9909 -0.048 0.0119 -179.9985 -179.9977 -0.0081 -0.0139 179.9965 179.9968 0.0072 179.9176 -0.033 0.0437 -179.9069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 8102 LenP2D= 27603.</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= 204 RedAO= T EigKep= 1.91D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 14 out of a maximum of 180</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="84">0.00186 0.01540 0.01894 0.01909 0.01942 0.01965 0.01997 0.02002 0.02015 0.02044 0.02052 0.02082 0.02087 0.02092 0.02095 0.02105 0.02109 0.02110 0.02113 0.02116 0.02140 0.02143 0.02169 0.02173 0.02203 0.02783 0.02910 0.13137 0.15603 0.15967 0.15999 0.16000 0.16000 0.16001 0.16004 0.16024 0.16034 0.16119 0.16143 0.22136 0.22394 0.22536 0.22734 0.23005 0.23535 0.24504 0.24596 0.24681 0.24884 0.25133 0.30391 0.32727 0.34968 0.35014 0.35028 0.35046 0.35048 0.35057 0.35082 0.35187 0.35252 0.35441 0.35490 0.35701 0.36892 0.37987 0.39588 0.40792 0.41247 0.41602 0.43120 0.43543 0.44178 0.44613 0.44710 0.45255 0.45490 0.45686 0.45843 0.46199 0.46455 0.48541 0.51490 0.56333</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63629957D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048080 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.72105 2.73587 2.72623 2.72479 2.72984 2.72248 2.74010 2.73044 2.68671 2.72954 2.68576 2.73287 2.68711 2.69144 2.79326 2.61424 2.06634 2.07213 2.61408 2.07177 2.07174 2.64847 2.07169 2.66623 2.07160 2.66606 2.07176 2.06905 2.07000 2.57741 2.07292 2.06922 2.07114 2.10445 2.08009 2.09864 2.09864 2.10085 2.08370 2.08674 2.05182 2.14455 2.08515 2.07389 2.12413 2.06460 2.08681 2.13176 2.07547 2.08194 2.12577 2.06868 2.11801 2.09636 2.12661 2.08492 2.07156 2.12012 2.06674 2.09631 2.11514 2.06476 2.10328 2.10966 2.06849 2.10504 2.10798 2.07947 2.09563 2.10481 2.08041 2.09796 2.10813 2.07876 2.09630 2.13041 2.07432 2.07807 2.10097 2.09126 2.09095 2.21042 2.03469 2.03804 2.10877 2.14388 2.03039 0.00413 -3.13844 -3.13414 0.00647 3.13919 -0.01487 -0.00575 3.12337 -0.00626 3.14094 3.13864 0.00265 0.00681 -3.13955 -3.13382 0.00301 -0.00288 3.13911 3.13774 -0.00346 0.00265 -3.12148 -3.12577 0.03328 0.01526 -3.11138 -3.13925 0.01729 0.00250 -3.13968 3.13832 -0.00386 0.00360 3.13004 -3.13226 -0.00582 -0.00671 3.13026 3.13977 -0.00644 -0.00047 -3.14150 3.13617 -0.00486 -0.00099 -3.14115 3.14020 0.00004 0.00137 -3.14065 -3.13981 0.00135 0.00364 -3.10828 3.12799 0.01608 -2.85462 0.29517 0.30471 -2.82869 -0.00455 -3.14145 3.12220 -0.01469 0.00117 3.14130 -3.13983 0.00030 -0.00688 3.10497 -3.13318 -0.02133 -0.00166 3.14114 3.13936 -0.00102 0.00120 3.14158 -3.13996 0.00042 -3.11844 0.04215 0.01495 -3.10765</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00006 0.00008 0.00007 0.00010 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00009 -0.00006 -0.00011 -0.00009 -0.00015 -0.00007 -0.00012 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00002 -0.00005 -0.00002 0.00004 0.00007 0.00002 0.00004 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00003 -0.00007 -0.00015 -0.00023 -0.00021 -0.00029 0.00003 0.00000 0.00009 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00015 0.00002 0.00012 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00015 -0.00017 -0.00007 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00011 0.00006 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00012 -0.00007 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00001 0.00004 -0.00005 -0.00003 -0.00007 0.00002 -0.00002 0.00019 0.00015 0.00014 0.00010 -0.00007 -0.00005 -0.00002 0.00000 -0.00011 -0.00009 -0.00007 -0.00005 0.00009 0.00010 0.00005 0.00005 -0.00019 -0.00034 -0.00015 -0.00031 -0.00014 -0.00028 -0.00018 -0.00031 0.00009 0.00010 0.00007 0.00009 -0.00008 -0.00013 -0.00007 -0.00011 0.00013 0.00018 0.00010 0.00016 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00008 -0.00008 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00022 0.00026 0.00037 -0.00102 -0.00123 -0.00117 -0.00138 0.00000 -0.00005 0.00014 0.00008 -0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00008 0.00008 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00006 0.00022 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00006 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00013 -0.00009 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00008 -0.00007 -0.00002 0.00001 0.00001 0.00014 -0.00008 -0.00006 0.00000 0.00010 -0.00009 -0.00004 -0.00008 0.00000 -0.00004 0.00025 0.00023 0.00021 0.00020 -0.00006 -0.00009 -0.00003 -0.00005 -0.00016 -0.00012 -0.00012 -0.00007 0.00012 0.00012 0.00007 0.00008 -0.00022 -0.00043 -0.00021 -0.00042 -0.00023 -0.00042 -0.00025 -0.00044 0.00010 0.00012 0.00013 0.00014 -0.00009 -0.00011 -0.00011 -0.00013 0.00017 0.00025 0.00012 0.00020 0.00002 0.00002 0.00007 0.00007 -0.00008 -0.00009 -0.00008 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00010 0.00029 0.00030 -0.00117 -0.00146 -0.00138 -0.00167 0.00003 -0.00005 0.00022 0.00014 -0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00006 0.00009 0.00008 0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00014 -0.00011 0.00015 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.72105 2.73587 2.72620 2.72475 2.72980 2.72245 2.74008 2.73044 2.68672 2.72953 2.68577 2.73287 2.68712 2.69145 2.79317 2.61430 2.06634 2.07212 2.61412 2.07175 2.07173 2.64848 2.07168 2.66625 2.07159 2.66607 2.07175 2.06905 2.06999 2.57743 2.07291 2.06921 2.07113 2.10446 2.08006 2.09866 2.09862 2.10085 2.08371 2.08673 2.05185 2.14454 2.08519 2.07389 2.12408 2.06462 2.08682 2.13173 2.07551 2.08194 2.12574 2.06869 2.11799 2.09638 2.12657 2.08505 2.07147 2.12012 2.06677 2.09628 2.11512 2.06477 2.10329 2.10962 2.06852 2.10505 2.10797 2.07951 2.09561 2.10481 2.08045 2.09793 2.10813 2.07879 2.09627 2.13041 2.07440 2.07800 2.10095 2.09127 2.09096 2.21057 2.03461 2.03799 2.10877 2.14398 2.03029 0.00410 -3.13852 -3.13415 0.00643 3.13944 -0.01464 -0.00554 3.12357 -0.00632 3.14085 3.13861 0.00260 0.00664 -3.13966 -3.13394 0.00294 -0.00276 3.13923 3.13782 -0.00338 0.00243 -3.12191 -3.12598 0.03287 0.01502 -3.11181 -3.13950 0.01686 0.00260 -3.13956 3.13845 -0.00372 0.00351 3.12993 -3.13237 -0.00595 -0.00654 3.13051 3.13989 -0.00624 -0.00045 -3.14148 3.13624 -0.00479 -0.00107 -3.14124 3.14012 -0.00006 0.00135 -3.14067 -3.13983 0.00133 0.00372 -3.10818 3.12828 0.01638 -2.85579 0.29371 0.30333 -2.83036 -0.00452 -3.14150 3.12242 -0.01455 0.00114 3.14128 -3.13987 0.00027 -0.00680 3.10504 -3.13309 -0.02125 -0.00162 3.14118 3.13940 -0.00099 0.00117 3.14155 -3.14000 0.00039 -3.11857 0.04204 0.01510 -3.10747</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">0.000030 0.000007 0.004151 0.000481</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.311563e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 12 9 13 11 14 15 17 9 19 20 11 21 22 15 23 16 24 16 25 26 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4399 1.4478 1.4427 1.4419 1.4446 1.4407 1.45 1.4449 1.4217 1.4444 1.4212 1.4462 1.422 1.4242 1.4781 1.3834 1.0935 1.0965 1.3833 1.0963 1.0963 1.4015 1.0963 1.4109 1.0962 1.4108 1.0963 1.0949 1.0954 1.3639 1.0969 1.095 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 3 1 1 5 1 1 7 1 1 10 2 2 9 2 2 11 3 3 15 3 3 9 5 5 8 4 4 11 6 6 10 4 4 15 5 5 16 6 6 16 7 7 12 13 13 14 7 7 18 17 17 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 4 5 6 6 7 8 8 10 12 12 9 13 13 11 14 14 15 17 17 9 19 19 8 20 20 11 21 21 10 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 18 28 28 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">120.5763 119.1802 120.2432 120.243 120.3696 119.3873 119.5614 117.5608 122.8737 119.4703 118.8252 121.7037 118.2931 119.5655 122.1408 118.9157 119.2863 121.7979 118.5266 121.3532 120.1127 121.8457 119.4572 118.6917 121.4741 118.4156 120.1098 121.1886 118.3022 120.5092 120.8745 118.5156 120.6098 120.7783 119.1451 120.0709 120.597 119.1986 120.2044 120.7867 119.1042 120.1091 122.0638 118.8499 119.0649 120.3769 119.8205 119.8026 126.6479 116.5793 116.7713 120.8238 122.8354 116.3325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 8 8 1 1 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 9 9 2 2 14 14 2 2 11 11 3 3 17 17 3 3 15 15 3 3 19 19 4 4 21 21 4 4 23 23 5 5 24 24 6 6 25 25 7 7 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">5 6 5 6 7 8 7 8 10 12 10 12 9 13 9 13 11 14 11 14 15 17 15 17 9 19 9 19 11 21 11 21 15 23 15 23 8 20 8 20 16 24 16 24 10 22 10 22 16 25 16 25 12 26 12 26 18 28 18 28 5 20 5 20 6 22 6 22 7 26 7 26 14 27 14 27 13 27 13 27 29 30 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">0.2369 -179.8191 -179.5732 0.3707 179.8624 -0.8522 -0.3295 178.9559 -0.3586 179.9625 179.8307 0.1518 0.39 -179.8828 -179.5545 0.1727 -0.165 179.8576 179.7794 -0.198 0.1521 -178.8475 -179.0936 1.9069 0.8742 -178.2691 -179.8659 0.9907 0.1431 -179.8903 179.8124 -0.221 0.2063 179.3382 -179.4651 -0.3332 -0.3846 179.3505 179.8956 -0.3692 -0.0268 -179.9948 179.6895 -0.2785 -0.0566 -179.9745 179.9202 0.0023 0.0786 -179.9459 -179.8981 0.0774 0.2083 -178.0912 179.2206 0.9211 -163.5576 16.9121 17.4585 -162.0718 -0.2609 -179.9916 178.8888 -0.8419 0.0669 179.9831 -179.8989 0.0173 -0.3941 177.9018 -179.5181 -1.2221 -0.0953 179.9741 179.8723 -0.0582 0.0689 179.9995 -179.9064 0.0242 -178.6732 2.415 0.8563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.1545"
                                 y3="0.3855"
                                 z3="0.0544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.1740"
                                 y3="-0.1056"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2395"
                                 y3="-0.5178"
                                 z3="0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3946"
                                 y3="1.7788"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4142"
                                 y3="-1.4989"
                                 z3="0.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2591"
                                 y3="0.7977"
                                 z3="-0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5484"
                                 y3="-0.0161"
                                 z3="0.1830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9823"
                                 y3="-1.8949"
                                 z3="0.1744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3267"
                                 y3="-2.3788"
                                 z3="0.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6929"
                                 y3="2.6587"
                                 z3="-0.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0018"
                                 y3="2.1748"
                                 z3="-0.1117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7151"
                                 y3="2.2492"
                                 z3="0.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7347"
                                 y3="-1.9693"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5680"
                                 y3="0.2960"
                                 z3="-0.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7831"
                                 y3="1.3574"
                                 z3="0.1458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8027"
                                 y3="-1.0775"
                                 z3="-0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7271"
                                 y3="-0.8756"
                                 z3="0.2685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4293"
                                 y3="-1.3634"
                                 z3="-0.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7826"
                                 y3="-2.6279"
                                 z3="0.2416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4876"
                                 y3="-3.4547"
                                 z3="0.1600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5325"
                                 y3="3.7345"
                                 z3="-0.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.8207"
                                 y3="2.8886"
                                 z3="-0.1760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.9238"
                                 y3="3.3166"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9436"
                                 y3="-3.0367"
                                 z3="0.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4182"
                                 y3="0.9718"
                                 z3="-0.1848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7950"
                                 y3="1.7554"
                                 z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.8210"
                                 y3="-1.4539"
                                 z3="-0.1186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0419"
                                 y3="-1.1297"
                                 z3="1.2779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.2926"
                                 y3="-1.9970"
                                 z3="-0.5983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.1541"
                                 y3="-1.1397"
                                 z3="-1.7949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.417116 0.000000 1.414284 2.451890 0.000000 1.414336 2.451845 2.450095 0.000000 2.451909 1.414353 2.830760 3.743784 0.000000 2.451989 1.414360 3.743850 2.830760 2.450095 0.000000 2.430757 3.727572 1.402473 2.808584 4.233166 4.882740 0.000000 2.428966 2.806922 1.401380 3.723748 2.432394 4.221282 2.445942 0.000000 2.806862 2.428976 2.432363 4.221197 1.401351 3.723727 3.721756 1.396317 0.000000 2.429006 2.806842 3.723721 1.401346 4.221194 2.432363 4.209832 4.857927 5.054563 0.000000 2.806922 2.428966 4.221205 2.432295 3.723732 1.401399 5.058776 5.054618 4.857898 1.396227 0.000000 2.430829 3.727601 2.808575 1.402554 4.882732 4.233247 2.416671 4.209858 5.058819 2.446002 3.721761 0.000000 3.727678 2.430893 4.233247 4.882732 1.402554 2.808575 5.635587 3.721861 2.446007 5.058818 4.209875 6.131928 0.000000 3.727672 2.430855 4.882740 4.233166 2.808584 1.402473 6.131863 5.058866 4.209837 3.721757 2.446006 5.635587 2.416671 0.000000 2.804012 4.221127 2.428813 2.428817 5.077968 5.077994 1.393905 3.717681 4.861104 3.717647 4.861041 1.393821 6.444725 6.444676 0.000000 4.221224 2.804109 5.077998 5.077970 2.428822 2.428814 6.444680 4.861144 3.717659 4.861104 3.717729 6.444727 1.393827 1.393902 7.025236 0.000000 3.794691 4.968036 2.516576 4.267874 5.183726 6.225179 1.461295 2.929463 4.325779 5.669189 6.501522 3.722180 6.559227 7.398804 2.427443 7.540712 0.000000 4.691681 5.795211 3.422620 5.174067 5.901713 7.063080 2.502165 3.613283 4.945545 6.550517 7.369600 4.594760 7.230607 8.193428 3.309237 8.265530 1.345028 0.000000 3.430209 3.893316 2.181323 4.625590 3.395949 5.307601 2.722386 1.087329 2.126941 5.845595 6.124739 4.880825 4.571478 6.108116 4.110084 5.805584 2.617701 3.102726 0.000000 3.894943 3.422080 3.407159 5.309266 2.167201 4.612654 4.587134 2.143313 1.088306 6.121027 5.835914 6.115203 2.698456 4.861603 5.818418 4.086577 4.942391 5.423465 2.417450 0.000000 3.422067 3.894724 4.612713 2.167283 5.309063 3.406814 4.861797 5.835936 6.120918 1.088114 2.142834 2.698770 6.114918 4.586732 4.086871 5.818052 6.287324 7.145724 6.778948 7.193914 0.000000 3.894921 3.422108 5.309191 3.406902 4.612769 2.167339 6.115014 6.121067 5.835972 2.142999 1.088229 4.586892 4.861826 2.698728 5.818136 4.086916 7.565743 8.425829 7.196981 6.767105 2.440845 0.000000 3.423758 4.616121 3.896328 2.168788 5.859299 4.884045 3.393918 5.297675 6.124624 2.700066 4.090941 1.087959 7.045828 6.269630 2.142186 7.219077 4.569527 5.369257 5.949737 7.188935 2.495106 4.768472 0.000000 4.616322 3.423913 4.884214 5.859413 2.168928 3.896366 6.269803 4.091225 2.700260 6.124697 5.297731 7.045959 1.088000 3.393886 7.219233 2.142116 7.016189 7.602268 4.748698 2.494865 7.188728 5.930050 8.003504 0.000000 4.616335 3.423874 5.859420 4.884151 3.896357 2.168864 7.045902 6.124736 5.297675 4.091156 2.700285 6.269822 3.393843 1.087983 7.219190 2.142147 8.364465 9.169168 7.182589 5.929790 4.768540 2.495237 6.765184 4.276374 0.000000 3.891776 5.308874 3.420506 3.404447 6.143656 6.134750 2.166155 4.608255 5.838042 4.584578 5.819323 2.140958 7.519534 7.512287 1.087930 8.112966 2.633327 3.321665 4.823560 6.744349 4.766671 6.721544 2.441280 8.270230 8.258606 0.000000 5.307440 3.890325 6.137743 6.137684 3.411066 3.410996 7.514405 5.827403 4.595158 5.827301 4.595150 7.514429 2.152257 2.152246 8.111452 1.086216 8.576380 9.273635 6.716811 4.781127 6.731361 4.781402 8.262798 2.459896 2.459807 9.199178 0.000000 4.347949 5.465005 3.086549 4.832447 5.605636 6.726750 2.160892 3.341316 4.686671 6.211031 7.026878 4.278576 6.947071 7.867538 3.008637 7.961976 1.087453 2.097086 2.902233 5.212648 6.817225 8.084296 5.079246 7.348375 8.839066 3.096406 8.978102 0.000000 5.701087 6.764782 4.376995 6.214935 6.756054 8.069191 3.473475 4.380203 5.679020 7.601637 8.417183 5.591640 8.049569 9.164964 4.254794 9.156161 2.111793 1.084504 3.663819 6.009211 8.187410 9.480140 6.323388 8.325081 10.162893 4.114702 10.139525 2.415903 0.000000 4.662933 5.719226 3.552257 5.092518 5.875673 6.916574 2.784392 3.809040 5.031335 6.396066 7.191257 4.570150 7.166820 8.030962 3.446950 8.139069 2.123605 1.084715 3.462092 5.543125 6.971844 8.215587 5.308890 7.569364 8.974140 3.523511 9.135706 3.074864 1.860913 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8477140 0.3681299 0.2607797</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.90821 -9.90813 -9.90613 -9.90163 -9.90127 -9.90108 -9.90069 -9.90035 -9.89995 -9.89988 -9.89975 -9.89919 -9.89560 -0.82646 -0.78793 -0.76570 -0.73909 -0.71560 -0.69044 -0.67798 -0.66728 -0.63898 -0.57889 -0.57353 -0.57202 -0.55666 -0.51692 -0.48975 -0.47242 -0.46192 -0.45908 -0.44213 -0.42774 -0.40457 -0.39545 -0.39107 -0.38971 -0.37754 -0.37262 -0.36044 -0.35380 -0.34546 -0.33245 -0.32856 -0.32617 -0.31242 -0.30873 -0.28624 -0.28198 -0.26660 -0.25108 -0.23654 -0.22780 -0.21483 -0.17515</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.08437 -0.04894 -0.03981 -0.02817 -0.00969 0.01842 0.06667 0.09722 0.10904 0.11020 0.11548 0.11866 0.12407 0.13192 0.13377 0.13698 0.14956 0.16724 0.17328 0.17788 0.18132 0.18719 0.19572 0.20717 0.21408 0.21847 0.22381 0.23294 0.23449 0.25068 0.25429 0.25580 0.26636 0.27096 0.27661 0.27935 0.28431 0.30351 0.31292 0.31582 0.32049 0.32746 0.33327 0.34093 0.34165 0.34518 0.35426 0.35702 0.36724 0.37212 0.37367 0.37818 0.38261 0.39053 0.39631 0.39758 0.40818 0.41116 0.41452 0.41920 0.43379 0.43857 0.44355 0.44807 0.45288 0.46850 0.47533 0.49100 0.49405 0.49951 0.52728 0.53427 0.54914 0.55383 0.55736 0.57039 0.57519 0.59813 0.60812 0.62383 0.64997 0.65722 0.66414 0.66590 0.66852 0.69701 0.70518 0.71394 0.73124 0.73552 0.75895 0.76712 0.83143 0.85846 0.86047 0.88087 0.92035 0.94445 0.95178 0.95656 0.97912 0.98466 0.98939 1.00607 1.01035 1.01214 1.03556 1.04101 1.08243 1.10877 1.13619 1.15749 1.17164 1.19073 1.19480 1.20609 1.22245 1.24679 1.25486 1.29431 1.29920 1.37921 1.41545 1.43857 1.45675 1.48949 22.25266 22.48109 22.50360 22.52753 22.52920 22.61320 22.61874 22.62595 22.64666 22.69606 22.69776 22.72006 22.73877 22.77678 22.80029 22.81145 22.82277 22.86835</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-9.90950 -9.90899 -9.90888 -9.90876 -9.90849 -9.90821 -9.90813 -9.90613 -9.90163 -9.90127 -9.90108 -9.90069 -9.90035 -9.89995 -9.89988 -9.89975 -9.89919 -9.89560 -0.82646 -0.78793 -0.76570 -0.73909 -0.71560 -0.69044 -0.67798 -0.66728 -0.63898 -0.57889 -0.57353 -0.57202 -0.55666 -0.51692 -0.48975 -0.47242 -0.46192 -0.45908 -0.44213 -0.42774 -0.40457 -0.39545 -0.39107 -0.38971 -0.37754 -0.37262 -0.36044 -0.35380 -0.34546 -0.33245 -0.32856 -0.32617 -0.31242 -0.30873 -0.28624 -0.28198 -0.26660 -0.25108 -0.23654 -0.22780 -0.21483 -0.17515 -0.08437 -0.04894 -0.03981 -0.02817 -0.00969 0.01842 0.06667 0.09722 0.10904 0.11020 0.11548 0.11866 0.12407 0.13192 0.13377 0.13698 0.14956 0.16724 0.17328 0.17788 0.18132 0.18719 0.19572 0.20717 0.21408 0.21847 0.22381 0.23294 0.23449 0.25068 0.25429 0.25580 0.26636 0.27096 0.27661 0.27935 0.28431 0.30351 0.31292 0.31582 0.32049 0.32746 0.33327 0.34093 0.34165 0.34518 0.35426 0.35702 0.36724 0.37212 0.37367 0.37818 0.38261 0.39053 0.39631 0.39758 0.40818 0.41116 0.41452 0.41920 0.43379 0.43857 0.44355 0.44807 0.45288 0.46850 0.47533 0.49100 0.49405 0.49951 0.52728 0.53427 0.54914 0.55383 0.55736 0.57039 0.57519 0.59813 0.60812 0.62383 0.64997 0.65722 0.66414 0.66590 0.66852 0.69701 0.70518 0.71394 0.73124 0.73552 0.75895 0.76712 0.83143 0.85846 0.86047 0.88087 0.92035 0.94445 0.95178 0.95656 0.97912 0.98466 0.98939 1.00607 1.01035 1.01214 1.03556 1.04101 1.08243 1.10877 1.13619 1.15749 1.17164 1.19073 1.19480 1.20609 1.22245 1.24679 1.25486 1.29431 1.29920 1.37921 1.41545 1.43857 1.45675 1.48949 22.25266 22.48109 22.50360 22.52753 22.52920 22.61320 22.61874 22.62595 22.64666 22.69606 22.69776 22.72006 22.73877 22.77678 22.80029 22.81145 22.82277 22.86835</array>
                     <matrix cols="204"
                             dataType="xsd:double"
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                            dictRef="x:label"
                            size="204">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.17422 0.81358 0.75054 0.44074 0.93472 0.93486 0.78693 -0.04007 -0.00889 0.21402 1.17422 0.81358 0.75001 0.46017 0.93372 0.93436 0.78837 -0.04346 -0.00058 0.21146 1.17424 0.81368 0.75556 0.40597 0.93175 0.93969 0.79053 -0.15677 -0.14682 0.21310 1.17425 0.81375 0.75832 0.38343 0.94282 0.93354 0.78295 -0.09117 -0.39605 0.19516 1.17426 0.81374 0.75918 0.37710 0.94368 0.93423 0.77873 -0.08502 -0.39690 0.19655 1.17426 0.81375 0.75921 0.37103 0.93822 0.93916 0.77942 -0.25777 -0.21486 0.19764 1.17427 0.81377 0.75702 0.39723 0.92513 0.93361 0.77850 -0.18281 -0.01770 0.20801 1.17432 0.81390 0.74889 0.57559 0.94694 0.93406 0.75537 0.16192 0.09777 0.23954 1.17433 0.81393 0.74930 0.56789 0.93165 0.94315 0.75839 0.15261 0.17935 0.25276 1.17433 0.81393 0.74930 0.56693 0.93087 0.94375 0.75918 0.14604 0.17789 0.25021 1.17433 0.81394 0.74908 0.57199 0.94305 0.93022 0.76112 0.22223 0.09658 0.25017 1.17433 0.81393 0.75093 0.55344 0.92764 0.94514 0.76155 0.10499 0.21034 0.25117 1.17433 0.81396 0.75114 0.55008 0.92575 0.94537 0.76439 0.08862 0.21199 0.25075 1.17433 0.81396 0.75108 0.55128 0.93293 0.93785 0.76445 0.12216 0.17433 0.25066 1.17435 0.81396 0.75088 0.55441 0.94801 0.92494 0.76383 0.21543 0.02000 0.24533 1.17436 0.81409 0.75335 0.52395 0.94566 0.92941 0.75615 0.13117 -0.02309 0.24257 1.17439 0.81397 0.75753 0.47449 0.86229 0.80918 0.94631 0.10669 0.19027 0.10031 1.17445 0.81420 0.75975 0.55868 0.87239 0.80922 0.93758 0.21481 0.24035 0.15973 0.51819 0.22766 0.51980 0.23898 0.51990 0.23696 0.51972 0.23866 0.51997 0.23505 0.52008 0.23397 0.51998 0.23529 0.51911 0.22696 0.52091 0.24694 0.51948 0.24403 0.51788 0.26049 0.51625 0.24571</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1326 -0.0756 0.0788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.1418 -90.7754 -108.3370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1725 -1.2289 -0.8001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2763 5.6427 -11.9189 1.1725 -1.2289 -0.8001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.9389 11.8043 0.7419 8.2294 -8.1019 1.0310 -8.9493 -1.5971 1.5441 -0.5923</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3530.4043 -1535.8164 -164.1334 40.0178 -31.0811 -48.0756 -11.5588 2.1849 1.8783 -824.6769 -691.6012 -347.7629 -0.8202 -7.3992 8.4690</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="-0.117727"
                                 y3="0.313523"
                                 z3="-0.031808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.250565"
                                 y3="-0.132321"
                                 z3="0.016824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.205325"
                                 y3="-0.641068"
                                 z3="0.011757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3942"
                                 y3="1.726112"
                                 z3="-0.128889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.553232"
                                 y3="-1.539357"
                                 z3="0.104607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.332257"
                                 y3="0.824303"
                                 z3="-0.023015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.566223"
                                 y3="-0.170664"
                                 z3="-0.035293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.860895"
                                 y3="-2.047602"
                                 z3="0.086139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.453768"
                                 y3="-2.475673"
                                 z3="0.133065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.703933"
                                 y3="2.664364"
                                 z3="-0.167478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.017147"
                                 y3="2.232667"
                                 z3="-0.115951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.747924"
                                 y3="2.157911"
                                 z3="-0.177207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.90887"
                                 y3="-1.96329"
                                 z3="0.154276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.674828"
                                 y3="0.358774"
                                 z3="0.02947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.798413"
                                 y3="1.231515"
                                 z3="-0.127288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.957929"
                                 y3="-1.020518"
                                 z3="0.117879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.70685"
                                 y3="-1.108382"
                                 z3="0.031967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.000442"
                                 y3="-0.842617"
                                 z3="-0.308966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.657427"
                                 y3="-2.796706"
                                 z3="0.091827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.681857"
                                 y3="-3.546759"
                                 z3="0.188882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.471907"
                                 y3="3.733433"
                                 z3="-0.239558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.843131"
                                 y3="2.952912"
                                 z3="-0.146168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.964202"
                                 y3="3.230826"
                                 z3="-0.239952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.132117"
                                 y3="-3.034491"
                                 z3="0.220887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.493428"
                                 y3="1.087439"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.830515"
                                 y3="1.596951"
                                 z3="-0.131512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.998208"
                                 y3="-1.361343"
                                 z3="0.157337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.490622"
                                 y3="-2.118618"
                                 z3="0.400678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.777482"
                                 y3="-1.606469"
                                 z3="-0.200671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.321129"
                                 y3="0.122648"
                                 z3="-0.717175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.439919 0.000000 1.447760 2.508036 0.000000 1.442660 2.486012 2.506241 0.000000 2.498775 1.441896 2.902616 3.809238 0.000000 2.502678 1.444567 3.829230 2.873679 2.491998 0.000000 2.495912 3.817336 1.440673 2.885169 4.343133 4.998521 0.000000 2.478129 2.851556 1.450001 3.808538 2.467117 4.296042 2.538855 0.000000 2.851912 2.477841 2.476505 4.294492 1.444409 3.800384 3.802862 1.383396 0.000000 2.493990 2.855559 3.821422 1.444888 4.297279 2.461327 4.329985 4.971482 5.154889 0.000000 2.871913 2.489668 4.319605 2.464013 3.806840 1.446175 5.175885 5.161848 4.967356 1.383311 0.000000 2.465857 3.778061 2.857342 1.421743 4.964558 4.295365 2.472249 4.306102 5.139437 2.503635 3.766311 0.000000 3.791938 2.474129 4.323792 4.960054 1.421246 2.852120 5.764207 3.771323 2.508089 5.136190 4.298168 6.227351 0.000000 3.793320 2.473537 4.981555 4.295541 2.847756 1.421960 6.263802 5.134846 4.291858 3.765734 2.506098 5.717154 2.448315 0.000000 2.835119 4.274931 2.462484 2.454561 5.164138 5.147860 1.424247 3.814726 4.938390 3.784322 4.918542 1.401510 6.546688 6.533689 0.000000 4.291042 2.851127 5.178265 5.152270 2.460068 2.462930 6.581054 4.927167 3.794318 4.924253 3.795329 6.538061 1.410910 1.410818 7.126002 0.000000 3.861046 5.052612 2.544881 4.362783 5.278208 6.341065 1.478130 2.997420 4.380690 5.807615 6.629376 3.814422 6.671849 7.526069 2.515102 7.665763 0.000000 5.025374 6.299663 3.813974 5.277146 6.603570 7.525215 2.540048 4.329428 5.710575 6.697673 7.664280 4.427122 8.001732 8.764599 3.030506 8.970298 1.363909 0.000000 3.472677 3.944743 2.203992 4.701100 3.448104 5.389107 2.781756 1.093459 2.135862 5.955379 6.232196 4.962741 4.642149 6.196280 4.192424 5.889630 2.655966 3.892922 0.000000 3.948394 3.465750 3.469275 5.390923 2.189991 4.677062 4.690235 2.153628 1.096525 6.221377 5.939503 6.211370 2.732793 4.923055 5.919809 4.137582 5.023052 6.312588 2.458506 0.000000 3.476581 3.951720 4.691751 2.189002 5.393518 3.459889 4.951155 5.941617 6.220303 1.096331 2.157625 2.722831 6.208586 4.660408 4.119126 5.905943 6.401477 7.133840 6.876525 7.295810 0.000000 3.968140 3.475844 5.415868 3.462029 4.680514 2.192518 6.247410 6.227272 5.937724 2.158676 1.096319 4.659482 4.925813 2.729858 5.898354 4.135292 7.708962 8.715170 7.305462 6.857776 2.498126 0.000000 3.458822 4.659551 3.953582 2.177477 5.936810 4.929297 3.460411 5.402354 6.208852 2.728566 4.106438 1.096293 7.133097 6.334029 2.169296 7.298876 4.683960 5.080990 6.044446 7.288428 2.487417 4.816272 0.000000 4.672745 3.464747 4.958388 5.934694 2.177573 3.948362 6.382650 4.115368 2.737434 6.206759 5.394402 7.136828 1.096243 3.441718 7.313769 2.179143 7.107535 8.439406 4.797180 2.503441 7.286531 6.005601 8.089440 0.000000 4.675757 3.464716 5.955137 4.930862 3.944079 2.177252 7.170964 6.205214 5.388166 4.107918 2.730740 6.334963 3.441161 1.096326 7.294373 2.178107 8.489240 9.692992 7.275166 6.003296 4.819883 2.494958 6.808277 4.346527 0.000000 3.929621 5.369335 3.452663 3.438743 6.235136 6.211966 2.175351 4.706249 5.917039 4.658528 5.882137 2.157302 7.627339 7.608494 1.094896 8.220292 2.713087 2.711404 4.906772 6.849957 4.804901 6.810022 2.482828 8.369749 8.340558 0.000000 5.386441 3.946526 6.246904 6.220319 3.449975 3.452082 7.659990 5.899586 4.679130 5.895135 4.677426 7.616256 2.174324 2.174048 8.221388 1.095399 8.709635 10.022950 6.808968 4.838174 6.826541 4.832108 8.349910 2.507142 2.505216 9.315648 0.000000 4.180762 5.154763 2.748999 4.964899 5.085634 6.538059 2.199798 2.649423 3.969549 6.387018 7.038189 4.653993 6.406117 7.590714 3.461400 7.534368 1.096941 2.100316 1.978837 4.415205 7.096340 8.132397 5.599724 6.688185 8.613039 3.768846 8.526014 0.000000 5.978939 7.184279 4.677793 6.331744 7.337375 8.468062 3.521516 4.944662 6.300426 7.762078 8.689211 5.514386 8.700920 9.657189 4.115142 9.758229 2.142365 1.094983 4.298496 6.755704 8.220154 9.752225 6.159714 9.033156 10.620215 3.749314 10.784422 2.419431 0.000000 5.251814 6.617471 4.249052 5.214576 7.120002 7.716767 2.853156 5.024836 6.389336 6.562305 7.659239 4.147488 8.534837 9.029976 2.818093 9.386429 2.163919 1.095998 4.753927 7.093753 6.842891 8.659768 4.599725 9.072202 9.887901 2.176809 10.462108 3.102196 1.861419 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8649281 0.3398101 0.2442320</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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 8049 LenP2D= 27294.</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= 204 RedAO= T EigKep= 1.87D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</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">-691.944204167357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.027982665907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083778498550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.170035205002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142052539094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.159141331291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010893873711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.172127769798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012986438507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.172890715650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000762945852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.172916965948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026250299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.172923789748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006823799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173013904553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090114806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173013976461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014026844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014132614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014144717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014145480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014145574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.173014145592</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">-692.173014146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.897834128825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.941919974249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392541019724e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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">-5.21820904e-02 -2.97269676e-02 3.10077505e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007881787 -0.003323025 0.000003278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008957196 0.003319681 0.000289058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008858457 0.007671141 0.000921083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014042439 0.002893539 0.000524757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015554739 -0.002850630 -0.000867067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012962467 -0.007709830 -0.000367009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013646119 0.005340404 -0.003931022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022899474 -0.038320922 0.000756032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037153672 -0.011714441 0.002365535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038457394 0.013345137 -0.002290717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020395747 0.035563369 -0.000267795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007861403 0.008988853 0.000438855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008955330 -0.009749496 -0.000100341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013047074 0.001627366 -0.000702831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341376 0.014221943 -0.000129206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008077948 -0.003000419 -0.000230477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164833 -0.012510946 0.006617975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721774 -0.001176068 -0.002233159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007081026 0.000941941 -0.000328243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243511 -0.004681351 0.000078859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320913 0.004857419 -0.000006299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617569 0.001504184 -0.000315373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875134 0.006062623 -0.000450817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001861616 -0.005984462 0.000293497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506980 0.005782907 -0.000313561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005454151 -0.001688534 0.000054833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005905472 -0.002171275 -0.000209119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004481238 -0.003859417 0.008850032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107086 -0.003937803 -0.000814060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464165 0.000558113 -0.007636695</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038457394</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010365860</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195481855911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493698189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011842278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493699770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493732009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493742749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493744030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493744124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493744132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195493744154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-692.195493744</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.885365690181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.896317199443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370364405038e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-9.922089 -9.921054 -9.919610 -9.919521 -9.918878 -9.918819 -9.918539 -9.911660 -9.909943 -9.909875 -9.909869 -9.909535 -9.909212 -9.908707 -9.908620 -9.908345 -9.907618 -9.898881 -0.814230 -0.778049 -0.757888 -0.733054 -0.710070 -0.686005 -0.677438 -0.661729 -0.639581 -0.576851 -0.570308 -0.567515 -0.554281 -0.518933 -0.488130 -0.470361 -0.461948 -0.457550 -0.438981 -0.427785 -0.403236 -0.394400 -0.391653 -0.380277 -0.371876 -0.365901 -0.359560 -0.355090 -0.352255 -0.334221 -0.329052 -0.326597 -0.311378 -0.308004 -0.290293 -0.281055 -0.278766 -0.258021 -0.233924 -0.229446 -0.210715 -0.177843 -0.092575 -0.060742 -0.045468 -0.035221 -0.006794 0.024005 0.060147 0.092337 0.097519 0.100593 0.104640 0.107518 0.113851 0.119156 0.128166 0.136392 0.149343 0.164094 0.166498 0.169794 0.177122 0.178707 0.199869 0.204060 0.212761 0.217382 0.223779 0.228211 0.239416 0.246157 0.250424 0.258455 0.260190 0.270465 0.276157 0.279778 0.289216 0.301814 0.306681 0.318355 0.320853 0.323917 0.328684 0.334911 0.336272 0.340683 0.347032 0.350990 0.352474 0.358830 0.360234 0.365744 0.380015 0.381649 0.384518 0.387782 0.390233 0.399396 0.403171 0.414618 0.415782 0.421848 0.439739 0.442103 0.448068 0.452331 0.464833 0.467355 0.472010 0.475795 0.493140 0.507873 0.526502 0.541042 0.542768 0.563569 0.575914 0.577033 0.592687 0.624707 0.626376 0.634849 0.647734 0.656376 0.666982 0.670722 0.687413 0.700238 0.714143 0.719729 0.742282 0.759631 0.822896 0.857348 0.875766 0.887273 0.917577 0.936325 0.942136 0.954371 0.969340 0.985108 0.992121 1.000724 1.005283 1.010421 1.025934 1.031648 1.107346 1.121505 1.126562 1.156341 1.171920 1.192755 1.201004 1.211716 1.236194 1.247401 1.267664 1.283815 1.290052 1.367040 1.413687 1.425902 1.444205 1.470372 22.237492 22.473019 22.500792 22.519372 22.525001 22.601679 22.607530 22.620517 22.651210 22.687125 22.693766 22.708304 22.747334 22.759826 22.778474 22.781730 22.788088 22.825783</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">15.953467 15.954083 15.952057 15.953036 15.952732 15.952840 15.952490 15.955126 15.953423 15.953790 15.955166 15.954363 15.954026 15.954323 15.954472 15.953735 15.953856 15.956129 1.468597 1.496458 1.516717 1.532037 1.567159 1.610137 1.650399 1.667325 1.646852 1.513178 1.563062 1.436183 1.407161 1.427200 1.478624 1.231860 1.304801 1.289875 1.327807 1.159736 1.306822 1.307512 1.357098 1.365415 1.001337 1.274226 1.356473 1.348764 1.364100 1.365904 0.974372 1.425334 1.219361 1.102284 1.589408 1.305767 1.262803 1.096244 1.146577 1.172304 1.210775 1.251122 1.386029 1.394885 1.379205 1.444388 1.477349 1.548048 1.581471 1.268072 1.628016 1.250252 1.213234 1.194267 1.128728 1.173060 1.223650 1.146377 1.137169 1.362170 1.145843 1.879162 1.164251 1.332796 1.359666 1.459727 1.146316 1.246922 1.025613 1.190654 1.033304 1.160533 1.396437 1.372467 1.212778 1.339098 1.319490 1.364372 1.458520 1.425620 1.736234 1.654170 1.644633 1.854855 1.889658 1.734645 1.639469 1.819440 1.546419 1.542659 1.770718 1.608858 1.955732 1.791247 1.952528 1.584540 1.730908 1.518941 2.089480 1.576145 2.115997 1.974618 2.215780 1.768789 1.575801 2.127514 1.702298 1.933451 2.016430 1.663940 1.948658 1.748061 2.011947 1.686760 1.908743 2.408567 1.756806 2.507170 2.119869 2.548255 2.007812 2.832345 2.760183 2.875420 2.425516 1.701878 3.097403 3.029599 2.511654 2.331904 2.386908 2.570655 2.255113 1.866866 2.097524 2.303403 2.325946 2.474642 2.908547 2.936462 2.732686 2.964766 2.880015 2.937072 2.901745 2.942958 2.858529 2.784966 2.966689 2.950077 2.651031 2.891805 2.758756 2.728280 2.609743 3.027907 2.682945 3.045709 2.761520 2.678365 2.944279 3.204171 3.028092 2.825935 2.886188 2.843877 2.875953 2.867156 57.413292 57.404830 57.402256 57.403721 57.402924 57.402648 57.409300 57.409903 57.413590 57.403138 57.410807 57.398142 57.404491 57.396132 57.395100 57.388866 57.386658 57.382466</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.885365690181D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3453.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T02:00:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.000647 -0.021851 0.279081 0.503017 0.504458 0.499946 0.212964 -0.448294 -0.523360 -0.512418 -0.512706 -0.493465 -0.476385 -0.473029 -0.411139 -0.247623 -0.235420 -0.541159 0.254151 0.241214 0.243144 0.241621 0.244979 0.245952 0.244730 0.253928 0.232148 0.236492 0.221624 0.238045</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.91882 -9.91854 -9.91166 -9.90994 -9.90988 -9.90987 -9.90954 -9.90921 -9.90871 -9.90862 -9.90835 -9.90762 -9.89888 -0.81423 -0.77805 -0.75789 -0.73305 -0.71007 -0.68601 -0.67744 -0.66173 -0.63958 -0.57685 -0.57031 -0.56751 -0.55428 -0.51893 -0.48813 -0.47036 -0.46195 -0.45755 -0.43898 -0.42778 -0.40324 -0.39440 -0.39165 -0.38028 -0.37188 -0.36590 -0.35956 -0.35509 -0.35225 -0.33422 -0.32905 -0.32660 -0.31138 -0.30800 -0.29029 -0.28106 -0.27877 -0.25802 -0.23392 -0.22945 -0.21071 -0.17784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09257 -0.06074 -0.04547 -0.03522 -0.00679 0.02400 0.06015 0.09234 0.09752 0.10059 0.10464 0.10752 0.11385 0.11916 0.12817 0.13639 0.14934 0.16409 0.16650 0.16979 0.17712 0.17871 0.19987 0.20406 0.21276 0.21738 0.22378 0.22821 0.23942 0.24616 0.25042 0.25845 0.26019 0.27046 0.27616 0.27978 0.28922 0.30181 0.30668 0.31836 0.32085 0.32392 0.32868 0.33491 0.33627 0.34068 0.34703 0.35099 0.35247 0.35883 0.36023 0.36574 0.38001 0.38165 0.38452 0.38778 0.39023 0.39940 0.40317 0.41462 0.41578 0.42185 0.43974 0.44210 0.44807 0.45233 0.46483 0.46736 0.47201 0.47579 0.49314 0.50787 0.52650 0.54104 0.54277 0.56357 0.57591 0.57703 0.59269 0.62471 0.62638 0.63485 0.64773 0.65638 0.66698 0.67072 0.68741 0.70024 0.71414 0.71973 0.74228 0.75963 0.82290 0.85735 0.87577 0.88727 0.91758 0.93633 0.94214 0.95437 0.96934 0.98511 0.99212 1.00072 1.00528 1.01042 1.02593 1.03165 1.10735 1.12150 1.12656 1.15634 1.17192 1.19275 1.20100 1.21172 1.23619 1.24740 1.26766 1.28382 1.29005 1.36704 1.41369 1.42590 1.44420 1.47037 22.23749 22.47302 22.50079 22.51937 22.52500 22.60168 22.60753 22.62052 22.65121 22.68713 22.69377 22.70830 22.74733 22.75983 22.77847 22.78173 22.78809 22.82578</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-9.92209 -9.92105 -9.91961 -9.91952 -9.91888 -9.91882 -9.91854 -9.91166 -9.90994 -9.90988 -9.90987 -9.90954 -9.90921 -9.90871 -9.90862 -9.90835 -9.90762 -9.89888 -0.81423 -0.77805 -0.75789 -0.73305 -0.71007 -0.68601 -0.67744 -0.66173 -0.63958 -0.57685 -0.57031 -0.56751 -0.55428 -0.51893 -0.48813 -0.47036 -0.46195 -0.45755 -0.43898 -0.42778 -0.40324 -0.39440 -0.39165 -0.38028 -0.37188 -0.36590 -0.35956 -0.35509 -0.35225 -0.33422 -0.32905 -0.32660 -0.31138 -0.30800 -0.29029 -0.28106 -0.27877 -0.25802 -0.23392 -0.22945 -0.21071 -0.17784 -0.09257 -0.06074 -0.04547 -0.03522 -0.00679 0.02400 0.06015 0.09234 0.09752 0.10059 0.10464 0.10752 0.11385 0.11916 0.12817 0.13639 0.14934 0.16409 0.16650 0.16979 0.17712 0.17871 0.19987 0.20406 0.21276 0.21738 0.22378 0.22821 0.23942 0.24616 0.25042 0.25845 0.26019 0.27046 0.27616 0.27978 0.28922 0.30181 0.30668 0.31836 0.32085 0.32392 0.32868 0.33491 0.33627 0.34068 0.34703 0.35099 0.35247 0.35883 0.36023 0.36574 0.38001 0.38165 0.38452 0.38778 0.39023 0.39940 0.40317 0.41462 0.41578 0.42185 0.43974 0.44210 0.44807 0.45233 0.46483 0.46736 0.47201 0.47579 0.49314 0.50787 0.52650 0.54104 0.54277 0.56357 0.57591 0.57703 0.59269 0.62471 0.62638 0.63485 0.64773 0.65638 0.66698 0.67072 0.68741 0.70024 0.71414 0.71973 0.74228 0.75963 0.82290 0.85735 0.87577 0.88727 0.91758 0.93633 0.94214 0.95437 0.96934 0.98511 0.99212 1.00072 1.00528 1.01042 1.02593 1.03165 1.10735 1.12150 1.12656 1.15634 1.17192 1.19275 1.20100 1.21172 1.23619 1.24740 1.26766 1.28382 1.29005 1.36704 1.41369 1.42590 1.44420 1.47037 22.23749 22.47302 22.50079 22.51937 22.52500 22.60168 22.60753 22.62052 22.65121 22.68713 22.69377 22.70830 22.74733 22.75983 22.77847 22.78173 22.78809 22.82578</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="204">0.02656 -0.00755 0.58508 -0.05162 -0.08046 -0.06278 -0.06548 0.00018 0.00060 0.00040 0.00036 0.00017 0.00035 0.00006 0.00011 0.00054 0.00020 0.00007 -0.05883 -0.02262 -0.00733 0.03563 -0.00456 0.03831 -0.04524 0.03928 0.00674 -0.03487 0.02407 0.02567 -0.01234 -0.01621 -0.02953 0.00791 -0.01197 0.01628 0.01828 -0.01980 0.01005 -0.00326 -0.00302 -0.00011 -0.00031 0.00001 0.01814 -0.01987 0.00489 -0.00842 0.00091 -0.00618 0.00200 0.00098 0.00108 0.00126 0.00018 -0.00029 0.00044 0.00063 -0.00012 0.00002 0.00033 -0.00036 0.00020 -0.00037 0.00077 -0.00071 0.00068 -0.00655 -0.00365 -0.02268 0.00232 -0.02163 0.00354 0.00137 -0.00137 0.00160 -0.00564 0.01198 0.00970 -0.00080 0.00431 0.01300 0.00572 -0.02003 -0.00953 0.02690 0.01090 -0.02379 -0.00622 -0.01148 -0.03256 -0.05628 -0.03985 -0.01801 -0.00690 0.00802 0.00217 -0.00107 -0.00872 -0.00486 0.00426 0.00522 -0.00600 0.01716 0.00149 0.01946 0.00000 -0.00758 0.01266 -0.00028 0.00726 -0.01378 0.00272 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                                rows="204">1.17430 0.81364 0.74585 0.51106 0.91907 0.91786 0.77856 -0.06164 -0.02824 0.21893 1.17430 0.81364 0.74635 0.51520 0.91898 0.91882 0.77915 -0.04420 -0.02715 0.21843 1.17434 0.81375 0.74943 0.48633 0.91779 0.91358 0.77327 -0.18648 -0.17199 0.21972 1.17434 0.81381 0.75492 0.44047 0.92750 0.91493 0.77002 -0.08346 -0.40971 0.20168 1.17434 0.81380 0.75519 0.43792 0.92761 0.91565 0.76981 -0.09173 -0.40071 0.20473 1.17434 0.81381 0.75505 0.43748 0.92368 0.91709 0.76960 -0.24847 -0.22339 0.20626 1.17436 0.81381 0.75193 0.46896 0.90877 0.91509 0.77352 -0.19836 -0.11902 0.21799 1.17435 0.81396 0.74831 0.56305 0.94259 0.91670 0.75997 0.18037 0.09279 0.25021 1.17437 0.81395 0.74954 0.57147 0.92463 0.93317 0.75665 0.17648 0.15934 0.25115 1.17437 0.81397 0.74975 0.56877 0.92443 0.93283 0.75893 0.14658 0.16700 0.25152 1.17437 0.81397 0.74979 0.57324 0.94292 0.91393 0.75791 0.20813 0.10050 0.25067 1.17436 0.81396 0.74926 0.57154 0.91811 0.94063 0.75967 0.11608 0.21286 0.25466 1.17437 0.81400 0.75078 0.56565 0.91480 0.93892 0.75999 0.08704 0.20905 0.25424 1.17437 0.81400 0.75077 0.56722 0.92310 0.93001 0.75977 0.11424 0.17730 0.25410 1.17436 0.81396 0.74901 0.57959 0.94430 0.91635 0.75680 0.18169 0.07494 0.24351 1.17440 0.81413 0.75308 0.53541 0.93926 0.91737 0.75357 0.13129 -0.02075 0.24547 1.17442 0.81403 0.75848 0.48302 0.91735 0.91339 0.77056 -0.01375 0.13994 0.22558 1.17442 0.81421 0.75179 0.60790 0.92536 0.91533 0.76845 0.13397 0.21613 0.26638 0.51815 0.26031 0.51574 0.24889 0.51588 0.24403 0.51556 0.24679 0.51592 0.24438 0.51598 0.24098 0.51589 0.24281 0.51703 0.25585 0.51620 0.25653 0.51919 0.27843 0.51273 0.27387 0.51444 0.27198</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.010593 -0.013516 0.310268 0.495507 0.493389 0.474543 0.292960 -0.442306 -0.510746 -0.488129 -0.485423 -0.511134 -0.468834 -0.464887 -0.434518 -0.243241 -0.183028 -0.573940 0.221548 0.235361 0.240094 0.237649 0.239692 0.243048 0.241304 0.227122 0.227267 0.202381 0.213395 0.213580</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">9.47410779e-02 1.50214691e-02 1.00206370e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2408 0.0382 0.0255</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2451</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0645 -88.3237 -112.5202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1126 0.7293 -2.1837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5717 8.3124 -15.8841 -0.1126 0.7293 -2.1837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.3931 10.5450 9.0606 3.4689 2.9754 -1.3546 1.8573 4.4576 3.8701 3.0539</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3748.5656 -1514.8374 -141.9579 6.0592 -15.3127 -14.4925 23.7493 -65.9051 50.9104 -868.2418 -810.5358 -346.8661 -9.9841 -22.4041 -3.5886</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">-692.1954937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.254E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.67E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6293392,6.1800735,-11.8094127,-0.0837261,0.5422514,-1.6235333</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0947411 0.0150215 0.0100206</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="-0.11772737"
                        y3="0.31352277"
                        z3="-0.03180838">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025330 0.000007360 0.000002746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029122 -0.000000326 0.000001647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023263 0.000009707 0.000006154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010228 -0.000032918 0.000009592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011710 0.000034748 -0.000008428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031748 -0.000014272 0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009705 -0.000051983 0.000013551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000054904 0.000013936 -0.000012851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042507 -0.000020756 -0.000009814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027843 0.000024384 0.000003242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026848 0.000014424 0.000004466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004864 0.000021039 -0.000000324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002740 -0.000006708 -0.000010543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003171 0.000028336 -0.000005903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029314 -0.000008443 -0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020574 0.000002637 -0.000005775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015345 0.000021525 -0.000005878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006647 -0.000021040 0.000005120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010764 -0.000015684 0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003665 0.000004395 -0.000009621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008094 0.000000126 0.000014927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012539 0.000008221 0.000008706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013907 -0.000006771 0.000016095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013640 0.000010156 -0.000013342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000410 0.000006881 -0.000000191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001525 -0.000003955 0.000018244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001430 0.000013503 -0.000010659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000018331 -0.000019996 -0.000011260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002079 -0.000006923 0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002483 -0.000011604 -0.000000784</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.25056512"
                        y3="-0.13232059"
                        z3="0.01682428"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.20532493"
                        y3="-0.64106807"
                        z3="0.01175656"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.39419973"
                        y3="1.72611178"
                        z3="-0.12888884"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.55323226"
                        y3="-1.539357"
                        z3="0.10460671"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.33225669"
                        y3="0.82430301"
                        z3="-0.02301485"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56622297"
                        y3="-0.17066353"
                        z3="-0.0352927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.86089531"
                        y3="-2.04760223"
                        z3="0.08613902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45376796"
                        y3="-2.4756727"
                        z3="0.1330646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70393271"
                        y3="2.66436356"
                        z3="-0.16747788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01714716"
                        y3="2.23266721"
                        z3="-0.11595054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74792364"
                        y3="2.15791116"
                        z3="-0.17720703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.90886971"
                        y3="-1.96328973"
                        z3="0.15427606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67482784"
                        y3="0.35877382"
                        z3="0.02947036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79841264"
                        y3="1.23151468"
                        z3="-0.12728832"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.95792863"
                        y3="-1.02051806"
                        z3="0.11787877"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.70684979"
                        y3="-1.10838181"
                        z3="0.031967"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00044204"
                        y3="-0.84261729"
                        z3="-0.30896621"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65742733"
                        y3="-2.79670581"
                        z3="0.0918268"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.68185715"
                        y3="-3.54675939"
                        z3="0.18888156"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47190746"
                        y3="3.7334334"
                        z3="-0.23955848"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8431308"
                        y3="2.95291235"
                        z3="-0.14616768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.96420173"
                        y3="3.23082595"
                        z3="-0.23995155"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13211687"
                        y3="-3.03449148"
                        z3="0.22088719"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4934276"
                        y3="1.08743873"
                        z3="-0.00006352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83051547"
                        y3="1.59695065"
                        z3="-0.13151211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.99820805"
                        y3="-1.36134276"
                        z3="0.15733738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.49062227"
                        y3="-2.11861767"
                        z3="0.4006778"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77748214"
                        y3="-1.60646888"
                        z3="-0.20067074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.32112868"
                        y3="0.12264794"
                        z3="-0.71717524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H12)]</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="-0.11773"
                        y3="0.31352"
                        z3="-0.03181"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.25057"
                        y3="-0.13232"
                        z3="0.01682"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.20533"
                        y3="-0.64107"
                        z3="0.01176"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3942"
                        y3="1.72611"
                        z3="-0.12889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.55323"
                        y3="-1.53936"
                        z3="0.10461"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.33226"
                        y3="0.8243"
                        z3="-0.02302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56622"
                        y3="-0.17066"
                        z3="-0.03529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8609"
                        y3="-2.0476"
                        z3="0.08614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45377"
                        y3="-2.47567"
                        z3="0.13307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70393"
                        y3="2.66436"
                        z3="-0.16748"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01715"
                        y3="2.23267"
                        z3="-0.11595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74792"
                        y3="2.15791"
                        z3="-0.17721"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.90887"
                        y3="-1.96329"
                        z3="0.15428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67483"
                        y3="0.35877"
                        z3="0.02947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79841"
                        y3="1.23152"
                        z3="-0.12729"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.95793"
                        y3="-1.02052"
                        z3="0.11788"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.70685"
                        y3="-1.10838"
                        z3="0.03197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00044"
                        y3="-0.84262"
                        z3="-0.30897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65743"
                        y3="-2.79671"
                        z3="0.09183"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.68186"
                        y3="-3.54676"
                        z3="0.18888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47191"
                        y3="3.73343"
                        z3="-0.23956"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.84313"
                        y3="2.95291"
                        z3="-0.14617"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9642"
                        y3="3.23083"
                        z3="-0.23995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13212"
                        y3="-3.03449"
                        z3="0.22089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.49343"
                        y3="1.08744"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83052"
                        y3="1.59695"
                        z3="-0.13151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.99821"
                        y3="-1.36134"
                        z3="0.15734"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.49062"
                        y3="-2.11862"
                        z3="0.40068"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77748"
                        y3="-1.60647"
                        z3="-0.20067"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.32113"
                        y3="0.12265"
                        z3="-0.71718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 18 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/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-10762.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=000146322-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000072 0.000020 0.019360 0.003333</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">-2.309454e-07</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">1145.2206897113</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-0.117727"
                                 y3="0.313523"
                                 z3="-0.031808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.250565"
                                 y3="-0.132321"
                                 z3="0.016824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.205325"
                                 y3="-0.641068"
                                 z3="0.011757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3942"
                                 y3="1.726112"
                                 z3="-0.128889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.553232"
                                 y3="-1.539357"
                                 z3="0.104607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.332257"
                                 y3="0.824303"
                                 z3="-0.023015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.566223"
                                 y3="-0.170664"
                                 z3="-0.035293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.860895"
                                 y3="-2.047602"
                                 z3="0.086139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.453768"
                                 y3="-2.475673"
                                 z3="0.133065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.703933"
                                 y3="2.664364"
                                 z3="-0.167478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.017147"
                                 y3="2.232667"
                                 z3="-0.115951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.747924"
                                 y3="2.157911"
                                 z3="-0.177207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.90887"
                                 y3="-1.96329"
                                 z3="0.154276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.674828"
                                 y3="0.358774"
                                 z3="0.02947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.798413"
                                 y3="1.231515"
                                 z3="-0.127288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.957929"
                                 y3="-1.020518"
                                 z3="0.117879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.70685"
                                 y3="-1.108382"
                                 z3="0.031967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.000442"
                                 y3="-0.842617"
                                 z3="-0.308966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.657427"
                                 y3="-2.796706"
                                 z3="0.091827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.681857"
                                 y3="-3.546759"
                                 z3="0.188882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.471907"
                                 y3="3.733433"
                                 z3="-0.239558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.843131"
                                 y3="2.952912"
                                 z3="-0.146168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.964202"
                                 y3="3.230826"
                                 z3="-0.239952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.132117"
                                 y3="-3.034491"
                                 z3="0.220887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.493428"
                                 y3="1.087439"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.830515"
                                 y3="1.596951"
                                 z3="-0.131512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.998208"
                                 y3="-1.361343"
                                 z3="0.157337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.490622"
                                 y3="-2.118618"
                                 z3="0.400678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.777482"
                                 y3="-1.606469"
                                 z3="-0.200671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.321129"
                                 y3="0.122648"
                                 z3="-0.717175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.439918 0.000000 1.447761 2.508036 0.000000 1.442661 2.486012 2.506241 0.000000 2.498775 1.441896 2.902616 3.809239 0.000000 2.502678 1.444567 3.829231 2.873680 2.491998 0.000000 2.495913 3.817336 1.440672 2.885170 4.343133 4.998521 0.000000 2.478129 2.851556 1.450001 3.808538 2.467116 4.296042 2.538855 0.000000 2.851912 2.477841 2.476506 4.294493 1.444409 3.800385 3.802862 1.383396 0.000000 2.493990 2.855560 3.821423 1.444888 4.297279 2.461328 4.329986 4.971482 5.154890 0.000000 2.871912 2.489668 4.319605 2.464013 3.806840 1.446174 5.175885 5.161847 4.967356 1.383311 0.000000 2.465857 3.778061 2.857342 1.421743 4.964558 4.295365 2.472249 4.306102 5.139437 2.503636 3.766311 0.000000 3.791938 2.474129 4.323793 4.960055 1.421246 2.852120 5.764207 3.771323 2.508089 5.136191 4.298168 6.227352 0.000000 3.793320 2.473537 4.981555 4.295542 2.847756 1.421959 6.263802 5.134846 4.291858 3.765734 2.506098 5.717154 2.448316 0.000000 2.835120 4.274932 2.462485 2.454561 5.164138 5.147861 1.424248 3.814726 4.938391 3.784323 4.918542 1.401509 6.546689 6.533690 0.000000 4.291042 2.851127 5.178266 5.152271 2.460069 2.462930 6.581054 4.927167 3.794318 4.924254 3.795329 6.538061 1.410911 1.410818 7.126003 0.000000 3.861047 5.052612 2.544881 4.362784 5.278208 6.341065 1.478130 2.997420 4.380690 5.807615 6.629376 3.814422 6.671850 7.526070 2.515102 7.665764 0.000000 5.025374 6.299663 3.813974 5.277145 6.603570 7.525215 2.540047 4.329428 5.710575 6.697673 7.664280 4.427121 8.001732 8.764599 3.030505 8.970299 1.363909 0.000000 3.472677 3.944742 2.203992 4.701100 3.448104 5.389107 2.781756 1.093459 2.135862 5.955380 6.232195 4.962741 4.642149 6.196280 4.192425 5.889630 2.655966 3.892923 0.000000 3.948394 3.465750 3.469275 5.390923 2.189991 4.677061 4.690234 2.153628 1.096524 6.221377 5.939502 6.211370 2.732793 4.923056 5.919810 4.137582 5.023052 6.312587 2.458505 0.000000 3.476581 3.951720 4.691751 2.189001 5.393517 3.459889 4.951155 5.941616 6.220303 1.096330 2.157625 2.722831 6.208587 4.660408 4.119125 5.905943 6.401477 7.133839 6.876525 7.295809 0.000000 3.968140 3.475845 5.415868 3.462030 4.680514 2.192518 6.247410 6.227272 5.937724 2.158676 1.096319 4.659482 4.925813 2.729857 5.898354 4.135292 7.708962 8.715170 7.305462 6.857776 2.498127 0.000000 3.458822 4.659551 3.953583 2.177477 5.936810 4.929298 3.460412 5.402354 6.208853 2.728567 4.106439 1.096294 7.133098 6.334030 2.169296 7.298877 4.683961 5.080989 6.044446 7.288428 2.487417 4.816273 0.000000 4.672744 3.464747 4.958388 5.934694 2.177573 3.948361 6.382649 4.115368 2.737434 6.206759 5.394402 7.136828 1.096243 3.441718 7.313769 2.179143 7.107535 8.439406 4.797179 2.503441 7.286530 6.005600 8.089440 0.000000 4.675757 3.464716 5.955137 4.930863 3.944080 2.177252 7.170965 6.205215 5.388167 4.107918 2.730741 6.334964 3.441161 1.096326 7.294374 2.178108 8.489241 9.692993 7.275166 6.003296 4.819883 2.494958 6.808277 4.346527 0.000000 3.929621 5.369335 3.452662 3.438743 6.235135 6.211965 2.175352 4.706249 5.917039 4.658528 5.882136 2.157301 7.627339 7.608493 1.094895 8.220292 2.713088 2.711404 4.906772 6.849957 4.804900 6.810022 2.482827 8.369748 8.340558 0.000000 5.386441 3.946526 6.246904 6.220319 3.449975 3.452082 7.659990 5.899585 4.679130 5.895135 4.677427 7.616257 2.174324 2.174049 8.221388 1.095399 8.709635 10.022950 6.808967 4.838174 6.826542 4.832108 8.349911 2.507141 2.505217 9.315647 0.000000 4.180762 5.154762 2.748999 4.964899 5.085633 6.538059 2.199797 2.649423 3.969549 6.387019 7.038189 4.653993 6.406117 7.590714 3.461400 7.534369 1.096941 2.100317 1.978837 4.415204 7.096340 8.132397 5.599725 6.688185 8.613040 3.768847 8.526014 0.000000 5.978939 7.184279 4.677793 6.331743 7.337375 8.468062 3.521515 4.944662 6.300426 7.762078 8.689211 5.514385 8.700921 9.657190 4.115142 9.758229 2.142365 1.094983 4.298497 6.755704 8.220154 9.752225 6.159713 9.033156 10.620215 3.749315 10.784422 2.419431 0.000000 5.251814 6.617471 4.249052 5.214576 7.120002 7.716767 2.853157 5.024837 6.389336 6.562306 7.659239 4.147488 8.534837 9.029977 2.818093 9.386430 2.163919 1.095998 4.753927 7.093753 6.842891 8.659768 4.599725 9.072202 9.887902 2.176810 10.462109 3.102197 1.861419 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H12</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="0.094559"
                                 y3="0.349419"
                                 z3="-0.017849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.273501"
                                 y3="-0.09947"
                                 z3="-0.001274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.182732"
                                 y3="-0.605316"
                                 z3="-0.037113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.370338"
                                 y3="1.765459"
                                 z3="-0.01087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.57521"
                                 y3="-1.509445"
                                 z3="0.001455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.355881"
                                 y3="0.857083"
                                 z3="0.013985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.543298"
                                 y3="-0.132005"
                                 z3="-0.05648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.839659"
                                 y3="-2.014041"
                                 z3="-0.019843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.474788"
                                 y3="-2.44505"
                                 z3="-0.004135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.728469"
                                 y3="2.703586"
                                 z3="0.004679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.04159"
                                 y3="2.268691"
                                 z3="0.015965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.72386"
                                 y3="2.200298"
                                 z3="-0.026526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.930703"
                                 y3="-1.936511"
                                 z3="0.015361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.698295"
                                 y3="0.388336"
                                 z3="0.02712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.774691"
                                 y3="1.273315"
                                 z3="-0.052703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.98053"
                                 y3="-0.993964"
                                 z3="0.027053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68376"
                                 y3="-1.071235"
                                 z3="-0.101889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.985934"
                                 y3="-0.785199"
                                 z3="0.185815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.63748"
                                 y3="-2.761644"
                                 z3="-0.004889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.701834"
                                 y3="-3.517732"
                                 z3="0.008859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.497018"
                                 y3="3.775202"
                                 z3="0.007918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.868081"
                                 y3="2.988887"
                                 z3="0.028007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.939294"
                                 y3="3.2752"
                                 z3="-0.032374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.153218"
                                 y3="-3.009931"
                                 z3="0.017451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.517444"
                                 y3="1.116904"
                                 z3="0.03778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.805621"
                                 y3="1.639114"
                                 z3="-0.099287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.020699"
                                 y3="-1.337245"
                                 z3="0.037283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.459482"
                                 y3="-2.101332"
                                 z3="-0.405004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.761373"
                                 y3="-1.553497"
                                 z3="0.099793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.315864"
                                 y3="0.202371"
                                 z3="0.52796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h2-11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,14,13,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s6s10;s4;s5;s6;s7s12;s13s14;s7;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8649280 0.3398101 0.2442320</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= 8778 NPrTT= 45564 LenC2= 8049 LenP2D= 27294.</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= 204 RedAO= T EigKep= 1.87D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</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">-691.990377119699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.065815256544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075438136845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.187983917559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122168661014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.181657106227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006326811331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195012533858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013355427630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195463065380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000450531522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195530327752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067262372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195537726667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007398915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195514805390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022921277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195514733905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195514972445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195515041396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195515049200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195515049605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195515049629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.195515049660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-692.195515050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.885363954505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.896316705536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370364105324e+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=223078615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146650 IEndB=      146650 NGot=  2818572288 MDV=  2599801134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2599801134 LenY=  2599759077</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 2818571780 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=222940937.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.29D-15 1.08D-09 XBig12= 2.13D+03 4.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.29D-15 1.08D-09 XBig12= 3.71D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.29D-15 1.08D-09 XBig12= 3.79D+00 1.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.29D-15 1.08D-09 XBig12= 1.43D-03 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.29D-15 1.08D-09 XBig12= 1.21D-07 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.29D-15 1.08D-09 XBig12= 2.50D-11 3.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.29D-15 1.08D-09 XBig12= 7.67D-15 7.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 444 with 93 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 224.34 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">377.489 6.235 221.570 2.594 1.017 73.950</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">973.194 50.985 515.454 6.588 2.796 113.861</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">PT1592.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T02:04:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.92209 -9.92106 -9.91962 -9.91953 -9.91888 -9.91882 -9.91854 -9.91166 -9.90995 -9.90988 -9.90987 -9.90954 -9.90922 -9.90871 -9.90862 -9.90835 -9.90762 -9.89888 -0.81423 -0.77805 -0.75789 -0.73306 -0.71007 -0.68601 -0.67744 -0.66173 -0.63958 -0.57685 -0.57031 -0.56752 -0.55428 -0.51893 -0.48813 -0.47036 -0.46195 -0.45755 -0.43898 -0.42779 -0.40324 -0.39440 -0.39165 -0.38028 -0.37188 -0.36590 -0.35956 -0.35509 -0.35226 -0.33422 -0.32906 -0.32660 -0.31138 -0.30801 -0.29030 -0.28106 -0.27877 -0.25802 -0.23392 -0.22945 -0.21072 -0.17784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09258 -0.06074 -0.04547 -0.03523 -0.00680 0.02400 0.06014 0.09233 0.09752 0.10059 0.10464 0.10751 0.11384 0.11915 0.12816 0.13638 0.14934 0.16409 0.16649 0.16979 0.17711 0.17870 0.19985 0.20406 0.21273 0.21736 0.22377 0.22820 0.23941 0.24615 0.25040 0.25840 0.26015 0.27043 0.27612 0.27975 0.28921 0.30180 0.30666 0.31834 0.32083 0.32392 0.32868 0.33489 0.33627 0.34069 0.34704 0.35098 0.35246 0.35882 0.36023 0.36572 0.38000 0.38163 0.38452 0.38777 0.39023 0.39937 0.40316 0.41459 0.41578 0.42183 0.43973 0.44208 0.44806 0.45234 0.46483 0.46735 0.47201 0.47579 0.49314 0.50788 0.52649 0.54105 0.54279 0.56358 0.57591 0.57704 0.59269 0.62472 0.62638 0.63486 0.64776 0.65638 0.66698 0.67073 0.68743 0.70024 0.71415 0.71973 0.74228 0.75965 0.82289 0.85738 0.87578 0.88729 0.91758 0.93631 0.94215 0.95437 0.96930 0.98511 0.99211 1.00071 1.00526 1.01043 1.02593 1.03166 1.10728 1.12143 1.12652 1.15633 1.17189 1.19273 1.20097 1.21170 1.23617 1.24739 1.26768 1.28380 1.29004 1.36703 1.41368 1.42590 1.44420 1.47037 22.23749 22.47302 22.50079 22.51937 22.52500 22.60167 22.60753 22.62051 22.65121 22.68712 22.69376 22.70830 22.74733 22.75982 22.77847 22.78173 22.78808 22.82578</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.010518 -0.013588 0.310387 0.495569 0.493432 0.474553 0.292818 -0.442328 -0.510769 -0.488145 -0.485419 -0.511166 -0.468849 -0.464877 -0.434461 -0.243229 -0.183012 -0.573941 0.221553 0.235371 0.240110 0.237660 0.239705 0.243061 0.241300 0.227118 0.227264 0.202390 0.213387 0.213586</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">0.010518 -0.013588 0.310387 0.495569 0.493432 0.474553 0.292818 -0.220775 -0.275398 -0.248035 -0.247760 -0.271461 -0.225788 -0.223576 -0.207343 -0.015965 0.019378 -0.146968</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">-9.49312799e-02 1.42890873e-02 -8.17551582e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77489473e+02 6.23497434e+00 2.21569593e+02 2.59380358e+00 1.01694292e+00 7.39498208e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3767 -0.0006 0.0004 0.0004 7.0946 13.6722 49.4043 81.7951 109.0540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-691.959027</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-691.946286</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-691.997990</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.635</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.920</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.088</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-209.201508</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2449</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1666 0.0505 0.7608</array>
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.978E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2364878</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0946476 0.0149649 0.010042</array>
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                         dictRef="cc:dipolederiv"
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                         delimiter="|"
                         dictRef="cc:polarizability"
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