<?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">000037477</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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="2.0708"
                        y3="-0.7862"
                        z3="-0.3354"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.0999"
                        y3="-2.0077"
                        z3="-0.2729"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1446"
                        y3="0.3947"
                        z3="-0.1906"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1607"
                        y3="-0.0076"
                        z3="-0.0749"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2507"
                        y3="-1.3737"
                        z3="-0.1138"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2505"
                        y3="0.8551"
                        z3="0.0657"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.1318"
                        y3="-0.8414"
                        z3="0.7567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4323"
                        y3="1.7502"
                        z3="-0.1768"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4948"
                        y3="-1.9724"
                        z3="-0.0101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9561"
                        y3="2.2306"
                        z3="0.0842"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5153"
                        y3="0.2475"
                        z3="0.1718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3771"
                        y3="2.6668"
                        z3="-0.0372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6283"
                        y3="-1.1557"
                        z3="0.1333"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.5526"
                        y3="-0.7540"
                        z3="-1.3204"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3203"
                        y3="-2.6703"
                        z3="0.5706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1470"
                        y3="-2.5813"
                        z3="-1.2048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.6819"
                        y3="-0.8513"
                        z3="1.7560"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7456"
                        y3="-1.7421"
                        z3="0.6515"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7974"
                        y3="0.0268"
                        z3="0.7028"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4528"
                        y3="2.1062"
                        z3="-0.2735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5994"
                        y3="-3.0521"
                        z3="-0.0380"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7511"
                        y3="2.9640"
                        z3="0.1901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4110"
                        y3="0.8530"
                        z3="0.2836"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5929"
                        y3="3.7322"
                        z3="-0.0241"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6106"
                        y3="-1.6141"
                        z3="0.2160"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.13909999999998</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/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/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-16507.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=000037477.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">000037477</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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="25">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="25">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="25">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 3 7 14 5 15 16 4 8 5 6 9 10 11 17 18 19 12 20 13 21 12 22 13 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.5616 1.5078 1.5236 1.097 1.5005 1.095 1.0953 1.3708 1.3858 1.3696 1.397 1.3846 1.4068 1.4072 1.096 1.095 1.0953 1.4047 1.0851 1.4044 1.0851 1.408 1.0868 1.4083 1.0869 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 3 7 1 1 1 5 5 15 1 1 4 3 3 5 2 2 4 4 4 10 1 1 1 17 17 18 3 3 12 5 5 13 6 6 12 6 6 13 8 8 10 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 7 14 7 14 14 5 15 16 15 16 16 4 8 8 5 6 6 4 9 9 10 11 11 17 18 19 18 19 19 12 20 20 13 21 21 12 22 22 13 23 23 10 24 24 11 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">103.1129 112.0815 109.3879 112.787 109.4533 109.8049 103.4954 112.2718 110.4169 110.8036 110.4997 109.2592 111.2963 129.757 118.9421 110.6651 124.756 124.5788 111.427 129.3491 119.2239 116.2233 116.2383 127.5385 111.5939 110.5653 111.0497 108.0758 107.5472 107.8564 118.9023 121.0152 120.0824 118.7777 120.994 120.2283 119.996 120.5323 119.4716 120.0193 120.5244 119.4563 121.1793 119.4446 119.376 121.162 119.4606 119.3774</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">3 3 3 7 7 7 14 14 14 2 2 7 7 14 14 2 2 2 3 3 3 14 14 14 1 1 15 15 16 16 1 1 8 8 1 1 4 4 3 3 6 6 3 3 5 5 2 2 4 4 4 4 11 11 4 4 10 10 3 3 20 20 5 5 21 21 6 6 22 22 6 6 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 15 16 5 15 16 5 15 16 4 8 4 8 4 8 17 18 19 17 18 19 17 18 19 4 9 4 9 4 9 5 6 5 6 12 20 12 20 2 9 2 9 10 11 10 11 13 21 13 21 12 22 12 22 13 23 13 23 10 24 10 24 11 25 11 25 8 24 8 24 9 25 9 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.4895 -119.0476 118.7592 122.0673 2.5302 -119.663 -115.9011 124.5618 2.3685 -0.5945 -179.7996 -121.6939 59.101 115.7496 -63.4555 -59.5128 60.8124 -179.497 56.3348 176.6601 -63.6494 178.6941 -60.9807 58.7098 -0.2657 179.666 120.2735 -59.7947 -118.4779 61.4538 0.4601 -179.6402 179.7617 -0.3385 179.5033 -0.3848 0.3496 -179.5385 -0.106 179.9545 179.9941 0.0546 0.116 -179.9104 -179.9979 -0.0244 -179.9797 0.0416 -0.0526 179.9688 0.0828 179.9805 -179.8873 0.0104 -0.0057 -179.9948 179.9643 -0.0248 -0.1644 179.9292 179.7248 -0.1817 0.0246 -179.9815 -179.9965 -0.0026 -0.0559 179.8506 -179.9547 -0.0482 0.0049 -179.9891 179.9941 0.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 5048 LenP2D= 17963.</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= 154 RedAO= T EigKep= 4.11D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 8 out of a maximum of 150</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="69">0.00068 0.00442 0.01505 0.01580 0.01843 0.01986 0.01991 0.02006 0.02009 0.02010 0.02026 0.02077 0.02112 0.02156 0.02169 0.02338 0.03782 0.03907 0.04531 0.05568 0.05618 0.05750 0.05965 0.08365 0.09065 0.12719 0.14185 0.15995 0.15998 0.16000 0.16000 0.16001 0.16014 0.16058 0.16162 0.20356 0.22065 0.22215 0.22629 0.23441 0.24885 0.25156 0.26757 0.29807 0.30419 0.33006 0.33968 0.34138 0.34171 0.34207 0.34225 0.34314 0.35136 0.35148 0.35178 0.35210 0.35383 0.35418 0.36638 0.40361 0.41768 0.42101 0.42856 0.44565 0.45974 0.46325 0.47145 0.48632 0.53826</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.04407360D-09.</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">0.00007079 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.99241 2.89872 2.92490 2.09579 2.88703 2.09313 2.09001 2.69185 2.63879 2.69364 2.70120 2.63880 2.71419 2.71412 2.08904 2.08959 2.08924 2.71904 2.07127 2.71943 2.07096 2.65251 2.07212 2.65223 2.07209 2.07214 2.07214 1.81803 1.97228 1.90414 1.97978 1.90302 1.88461 1.84114 1.92452 1.94640 1.93719 1.95416 1.86184 1.90676 2.30401 2.07238 1.96158 2.16126 2.16035 1.89586 2.31468 2.07254 2.03047 2.03125 2.22147 1.93085 1.93508 1.94215 1.88903 1.88221 1.88248 2.07237 2.12503 2.08578 2.07223 2.12417 2.08678 2.09447 2.09263 2.09609 2.09422 2.09260 2.09636 2.13541 2.06910 2.07867 2.13575 2.06841 2.07902 0.04896 -2.04384 2.17425 2.20540 0.11260 -1.95250 -1.98119 2.20919 0.14410 -0.03961 3.11092 -2.19117 0.95936 1.99133 -1.14133 -1.02721 1.06874 -3.11925 1.03715 3.13311 -1.05488 -3.13495 -1.03899 1.05620 -0.04294 3.11408 2.04149 -1.08468 -2.16320 0.99382 0.01420 -3.12735 -3.13497 0.00667 3.12952 -0.00907 -0.00246 -3.14104 0.01924 -3.13530 -3.12240 0.00624 -0.00535 3.13425 3.13630 -0.00729 3.12473 -0.01527 -0.00019 -3.14018 -0.00003 3.14119 -3.13938 0.00184 0.00240 -3.13852 -3.14144 0.00083 -0.00273 -3.14048 3.13592 -0.00183 -0.00451 3.13936 3.13552 -0.00379 0.00400 -3.14146 -3.13722 0.00051 0.00333 -3.14055 -3.13894 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00004 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00005 -0.00003 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00004 0.00002 0.00006 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00002 -0.00002 -0.00002 0.00000 -0.00008 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00006 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00008 0.00002 0.00008 -0.00002 -0.00004 -0.00005 -0.00006 -0.00006 -0.00008 0.00011 0.00010 0.00010 0.00013 0.00011 0.00011 0.00010 0.00008 0.00008 0.00002 0.00001 0.00008 0.00006 0.00004 0.00002 0.00004 0.00000 0.00006 0.00001 0.00003 -0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00007 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00010 0.00001 -0.00015 -0.00003 -0.00010 0.00004 -0.00006 0.00009 -0.00009 -0.00002 -0.00003 0.00004 -0.00011 -0.00007 -0.00007 -0.00003 0.00014 0.00007 0.00002 -0.00005 0.00015 0.00011 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00005 0.00000 -0.00005 0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00010 -0.00006 0.00004 0.00002 -0.00002 -0.00005 0.00007 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00009 0.00001 0.00009 0.00001 0.00011 0.00009 0.00002 0.00012 -0.00002 -0.00005 -0.00005 -0.00007 -0.00012 -0.00014 0.00005 0.00002 0.00002 0.00008 0.00006 0.00005 0.00009 0.00007 0.00006 0.00004 0.00002 0.00006 0.00003 0.00007 0.00005 0.00005 0.00000 0.00007 0.00002 0.00002 -0.00004 0.00000 -0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00008 -0.00002 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00012 0.00001 -0.00017 -0.00004 -0.00010 0.00005 -0.00005 0.00010 -0.00008 -0.00002 -0.00002 0.00005 -0.00011 -0.00007 -0.00007 -0.00003 0.00015 0.00008 0.00002 -0.00005 0.00015 0.00010 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.99247 2.89872 2.92485 2.09581 2.88696 2.09313 2.09002 2.69188 2.63878 2.69364 2.70125 2.63882 2.71417 2.71409 2.08904 2.08959 2.08925 2.71902 2.07128 2.71939 2.07097 2.65249 2.07213 2.65223 2.07209 2.07214 2.07214 1.81801 1.97227 1.90410 1.97988 1.90296 1.88465 1.84116 1.92449 1.94635 1.93726 1.95420 1.86180 1.90676 2.30401 2.07238 1.96158 2.16125 2.16035 1.89586 2.31470 2.07253 2.03044 2.03123 2.22152 1.93088 1.93506 1.94221 1.88900 1.88219 1.88245 2.07237 2.12501 2.08581 2.07224 2.12413 2.08681 2.09449 2.09261 2.09608 2.09425 2.09262 2.09632 2.13541 2.06911 2.07865 2.13575 2.06846 2.07898 0.04895 -2.04393 2.17426 2.20549 0.11261 -1.95238 -1.98110 2.20921 0.14421 -0.03963 3.11088 -2.19122 0.95929 1.99121 -1.14147 -1.02717 1.06877 -3.11923 1.03723 3.13316 -1.05483 -3.13486 -1.03892 1.05626 -0.04290 3.11410 2.04154 -1.08464 -2.16313 0.99387 0.01425 -3.12734 -3.13489 0.00670 3.12954 -0.00911 -0.00246 -3.14111 0.01918 -3.13534 -3.12241 0.00625 -0.00531 3.13433 3.13628 -0.00726 3.12478 -0.01525 -0.00016 -3.14020 -0.00015 3.14120 -3.13955 0.00179 0.00229 -3.13848 -3.14149 0.00093 -0.00282 -3.14050 3.13590 -0.00178 -0.00461 3.13930 3.13545 -0.00382 0.00415 -3.14138 -3.13720 0.00047 0.00348 -3.14045 -3.13894 0.00032</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">0.000018 0.000004 0.000304 0.000071</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">-8.128579e-09</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 3 7 14 5 15 16 4 8 5 6 9 10 11 17 18 19 12 20 13 21 12 22 13 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.5835 1.5339 1.5478 1.109 1.5278 1.1076 1.106 1.4245 1.3964 1.4254 1.4294 1.3964 1.4363 1.4363 1.1055 1.1058 1.1056 1.4389 1.0961 1.4391 1.0959 1.4036 1.0965 1.4035 1.0965 1.0965 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 3 7 1 1 1 5 5 15 1 1 4 3 3 5 2 2 4 4 4 10 1 1 1 17 17 18 3 3 12 5 5 13 6 6 12 6 6 13 8 8 10 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 7 14 7 14 14 5 15 16 15 16 16 4 8 8 5 6 6 4 9 9 10 11 11 17 18 19 18 19 19 12 20 20 13 21 21 12 22 22 13 23 23 10 24 24 11 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">104.1653 113.0034 109.0994 113.4333 109.0352 107.9804 105.4897 110.2666 111.5208 110.9929 111.9654 106.6753 109.2494 132.0102 118.7386 112.3902 123.831 123.7788 108.6248 132.6217 118.7481 116.3371 116.3819 127.2808 110.6297 110.8717 111.2769 108.2335 107.8428 107.8584 118.7381 121.7553 119.5064 118.7302 121.7059 119.5639 120.0041 119.8986 120.0973 119.9902 119.8972 120.1127 122.35 118.5505 119.0991 122.3693 118.5114 119.1192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">3 3 3 7 7 7 14 14 14 2 2 7 7 14 14 2 2 2 3 3 3 14 14 14 1 1 15 15 16 16 1 1 8 8 1 1 4 4 3 3 6 6 3 3 5 5 2 2 4 4 4 4 11 11 4 4 10 10 3 3 20 20 5 5 21 21 6 6 22 22 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 15 16 5 15 16 5 15 16 4 8 4 8 4 8 17 18 19 17 18 19 17 18 19 4 9 4 9 4 9 5 6 5 6 12 20 12 20 2 9 2 9 10 11 10 11 13 21 13 21 12 22 12 22 13 23 13 23 10 24 10 24 11 25 11 25 8 24 8 24 9 25 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">2.8051 -117.1036 124.5753 126.3602 6.4515 -111.8697 -113.5139 126.5774 8.2562 -2.2693 178.2427 -125.5448 54.9672 114.0945 -65.3934 -58.855 61.2345 -178.7196 59.4242 179.5138 -60.4404 -179.6195 -59.5299 60.5159 -2.46 178.4239 116.9687 -62.1474 -123.9422 56.9417 0.8136 -179.1837 -179.6203 0.3824 179.308 -0.5196 -0.1407 -179.9683 1.1022 -179.6397 -178.9005 0.3577 -0.3065 179.5796 179.6965 -0.4175 179.0337 -0.8747 -0.0109 -179.9193 -0.0017 179.9769 -179.8734 0.1052 0.1373 -179.8241 -179.991 0.0476 -0.1566 -179.9365 179.675 -0.1048 -0.2583 179.8722 179.6521 -0.2174 0.2292 -179.9921 -179.7494 0.0293 0.1909 -179.9404 -179.8478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.0708"
                                 y3="-0.7862"
                                 z3="-0.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.0999"
                                 y3="-2.0077"
                                 z3="-0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.1446"
                                 y3="0.3947"
                                 z3="-0.1906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1607"
                                 y3="-0.0076"
                                 z3="-0.0749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2507"
                                 y3="-1.3737"
                                 z3="-0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2505"
                                 y3="0.8551"
                                 z3="0.0657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.1318"
                                 y3="-0.8414"
                                 z3="0.7567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4323"
                                 y3="1.7502"
                                 z3="-0.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4948"
                                 y3="-1.9724"
                                 z3="-0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9561"
                                 y3="2.2306"
                                 z3="0.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5153"
                                 y3="0.2475"
                                 z3="0.1718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3771"
                                 y3="2.6668"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6283"
                                 y3="-1.1557"
                                 z3="0.1333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.5526"
                                 y3="-0.7540"
                                 z3="-1.3204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3203"
                                 y3="-2.6703"
                                 z3="0.5706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.1470"
                                 y3="-2.5813"
                                 z3="-1.2048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.6819"
                                 y3="-0.8513"
                                 z3="1.7560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7456"
                                 y3="-1.7421"
                                 z3="0.6515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7974"
                                 y3="0.0268"
                                 z3="0.7028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4528"
                                 y3="2.1062"
                                 z3="-0.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.5994"
                                 y3="-3.0521"
                                 z3="-0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.7511"
                                 y3="2.9640"
                                 z3="0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4110"
                                 y3="0.8530"
                                 z3="0.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5929"
                                 y3="3.7322"
                                 z3="-0.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6106"
                                 y3="-1.6141"
                                 z3="0.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.13909999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.561607 0.000000 1.507759 2.404225 0.000000 2.377745 2.372492 1.370781 0.000000 2.404917 1.500463 2.253885 1.369614 0.000000 3.726363 3.719496 2.452379 1.397027 2.449361 0.000000 1.523631 2.559092 2.524735 3.496761 3.533047 4.749752 0.000000 2.620336 3.773796 1.385764 2.374425 3.548973 2.838561 3.236682 0.000000 3.771789 2.608214 3.549954 2.375807 1.384551 2.839046 4.824165 4.738508 0.000000 4.294097 4.724176 2.803388 2.380654 3.678012 1.406774 5.157554 2.450175 4.238431 0.000000 4.728435 4.284082 3.680743 2.381193 2.799691 1.407179 5.780791 4.238299 2.449993 2.524176 0.000000 3.857558 4.735921 2.403128 2.728198 4.089699 2.437607 4.530576 1.404667 5.002691 1.407988 3.776595 0.000000 4.736850 3.845826 4.091873 2.729566 2.400326 2.438487 5.802255 5.002888 1.404416 3.776995 1.408269 4.865491 0.000000 1.096993 2.186174 2.139725 3.077398 3.114226 4.355921 2.158114 2.972190 4.425249 4.815778 5.377106 4.252208 5.395955 0.000000 2.221243 1.095038 3.162992 3.114483 2.148864 4.392309 2.580899 4.484637 2.957882 5.425625 4.835745 5.453777 4.251669 2.960853 0.000000 2.198101 1.095296 3.144071 3.100110 2.145261 4.378473 3.288490 4.460950 2.962630 5.407304 4.827999 5.431260 4.251557 2.308268 1.786057 0.000000 2.179825 2.820713 2.775799 3.484882 3.516987 4.607894 1.095951 3.473474 4.671274 5.052531 5.543279 4.572165 5.560939 3.080653 2.562789 3.757014 0.000000 2.166257 2.815100 3.469906 4.335358 4.085562 5.661239 1.095024 4.270082 5.287017 6.181437 6.586918 5.591020 6.421760 2.507585 2.598111 3.301943 1.773387 0.000000 2.172551 3.516772 2.823271 4.033926 4.360659 5.154927 1.095308 3.055733 5.701965 5.275904 6.338837 4.383566 6.558373 2.500503 3.664403 4.179204 1.767662 1.770402 0.000000 2.918173 4.330648 2.155804 3.367191 4.409549 3.923613 3.195418 1.085130 5.682245 3.429872 5.323070 2.163017 6.051699 3.047409 4.980965 4.954300 3.594185 4.163697 2.661769 0.000000 4.323554 2.903820 4.408316 3.367521 2.154475 3.924117 5.282329 5.680894 1.085114 5.323128 3.430780 6.050816 2.164327 4.915782 3.006795 3.020892 5.137264 5.546218 6.257305 6.563828 0.000000 5.380248 5.749815 3.889899 3.380829 4.599913 2.171068 6.216496 3.426655 4.947102 1.086791 2.822004 2.160840 4.212438 5.884468 6.428345 6.410545 6.054754 7.250792 6.298877 4.315498 6.022334 0.000000 5.755021 5.370430 4.603085 3.381361 3.886337 2.171462 6.775179 4.947170 3.426509 2.822069 1.086926 4.212183 2.161038 6.381206 5.906032 5.897891 6.495847 7.621471 7.267693 6.022045 4.316842 2.687067 0.000000 4.764140 5.767617 3.386887 3.815311 5.175898 3.418171 5.288996 2.157831 6.074632 2.160077 4.673587 1.087115 5.855977 5.064268 6.471073 6.446810 5.342392 6.353260 4.952494 2.483003 7.129733 2.475954 4.941223 0.000000 5.767822 4.752132 5.178082 3.816710 3.384596 3.419007 6.808038 6.074837 2.157802 4.673913 2.160368 5.855934 1.087144 6.409784 5.055203 5.058548 6.522961 7.370191 7.603157 7.130572 2.485415 4.941398 2.476084 6.805144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2050427 0.9300855 0.5461005</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.17427 0.81405 0.72281 0.58963 0.88884 0.84966 0.90746 0.05875 0.08063 0.13762 1.17422 0.81412 0.72306 0.65337 0.86274 0.90243 0.93311 0.11122 0.16340 0.25585 1.17433 0.81366 0.76224 0.33855 0.92646 0.93767 0.75875 -0.22793 -0.09835 0.18568 1.17418 0.81348 0.75907 0.40238 0.95184 0.95290 0.79615 0.05750 0.10102 0.22191 1.17433 0.81368 0.76243 0.33001 0.92742 0.93573 0.76011 -0.09327 -0.14189 0.18467 1.17427 0.81376 0.76140 0.35414 0.93536 0.93863 0.78149 -0.23253 -0.20451 0.18547 1.17423 0.81428 0.72804 0.68513 0.89973 0.92766 0.89448 0.19459 0.23918 0.17985 1.17430 0.81403 0.74800 0.54665 0.93789 0.93140 0.78193 0.23199 0.05188 0.24944 1.17430 0.81403 0.74775 0.54679 0.92451 0.94375 0.78212 0.03117 0.22770 0.24750 1.17434 0.81402 0.74956 0.55392 0.93014 0.92573 0.77361 0.18993 0.09588 0.25447 1.17434 0.81402 0.74956 0.54828 0.92962 0.92546 0.77453 0.12571 0.16185 0.25498 1.17440 0.81412 0.75591 0.50872 0.91752 0.94213 0.75516 -0.03065 0.15175 0.24740 1.17440 0.81413 0.75639 0.50620 0.93668 0.92279 0.75463 0.12321 -0.00450 0.24788 0.51959 0.23742 0.51544 0.24713 0.51613 0.24778 0.51330 0.25742 0.51568 0.26292 0.51601 0.26201 0.52181 0.23369 0.52164 0.23387 0.52002 0.23864 0.51998 0.23936 0.52054 0.25372 0.52055 0.25340</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8319 -0.6148 -0.1325</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0429</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9591 -68.8929 -80.1461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7120 -1.5373 0.5575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7069 3.7731 -7.4801 -0.7120 -1.5373 0.5575</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.7811 11.8750 -4.8636 -7.5536 4.1926 -0.7881 1.3103 -3.0066 -1.1363 -0.6679</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1473.9830 -1101.6705 -147.5897 27.8843 -27.7546 25.1170 4.0888 -8.1737 3.4394 -422.7380 -303.4874 -242.3417 0.4927 -6.9943 -3.6784</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="2.097138"
                                 y3="-0.803887"
                                 z3="-0.329244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.111508"
                                 y3="-2.039667"
                                 z3="-0.234856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.182035"
                                 y3="0.418282"
                                 z3="-0.181439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.169835"
                                 y3="-0.017547"
                                 z3="-0.073704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.287346"
                                 y3="-1.437541"
                                 z3="-0.113727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.283468"
                                 y3="0.868626"
                                 z3="0.059485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.232094"
                                 y3="-0.853757"
                                 z3="0.721963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.45043"
                                 y3="1.788246"
                                 z3="-0.148813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.558424"
                                 y3="-2.008997"
                                 z3="-0.025944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.98083"
                                 y3="2.272358"
                                 z3="0.088901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.579655"
                                 y3="0.256114"
                                 z3="0.146349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.350561"
                                 y3="2.705591"
                                 z3="-0.010743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.699532"
                                 y3="-1.141545"
                                 z3="0.101712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.563034"
                                 y3="-0.787333"
                                 z3="-1.33555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.355381"
                                 y3="-2.658143"
                                 z3="0.651074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.202755"
                                 y3="-2.699747"
                                 z3="-1.117562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.814433"
                                 y3="-0.878591"
                                 z3="1.745197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.85917"
                                 y3="-1.753743"
                                 z3="0.58229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.888893"
                                 y3="0.032291"
                                 z3="0.645577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.471774"
                                 y3="2.17802"
                                 z3="-0.228179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.704693"
                                 y3="-3.094821"
                                 z3="-0.050441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.791209"
                                 y3="3.00423"
                                 z3="0.188908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.474311"
                                 y3="0.882055"
                                 z3="0.246853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.564731"
                                 y3="3.780729"
                                 z3="0.013467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.696137"
                                 y3="-1.594023"
                                 z3="0.168224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.13909999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.583517 0.000000 1.533936 2.459542 0.000000 2.413048 2.399329 1.424467 0.000000 2.476636 1.527750 2.368068 1.425410 0.000000 3.791690 3.778984 2.517849 1.429413 2.518069 0.000000 1.547788 2.611277 2.576230 3.592416 3.664101 4.878093 0.000000 2.677674 3.843851 1.396388 2.427300 3.664259 2.891935 3.303446 0.000000 3.861013 2.678269 3.664148 2.428237 1.396391 2.891992 4.984277 4.846375 0.000000 4.371729 4.803775 2.861584 2.434711 3.779594 1.436286 5.284136 2.490361 4.321667 0.000000 4.818940 4.363555 3.779425 2.435271 2.861955 1.436250 5.944709 4.321589 2.490648 2.573864 0.000000 3.932991 4.811107 2.439727 2.773131 4.193218 2.459558 4.637785 1.438853 5.086433 1.403646 3.822405 0.000000 4.827814 3.929877 4.192827 2.773718 2.439810 2.459229 5.970907 5.086121 1.439061 3.822151 1.403501 4.910822 0.000000 1.109047 2.210610 2.166250 3.106992 3.168641 4.414058 2.164582 3.046283 4.493768 4.893847 5.452711 4.341736 5.466790 0.000000 2.224745 1.107636 3.191790 3.134379 2.184797 4.444278 2.604398 4.518764 3.061046 5.484866 4.922616 5.497028 4.363965 2.984130 0.000000 2.239565 1.105984 3.255589 3.188705 2.195734 4.505556 3.302991 4.598032 3.048422 5.562861 4.963991 5.582917 4.375211 2.356948 1.775696 0.000000 2.196224 2.858087 2.838755 3.599396 3.659106 4.763107 1.105471 3.543980 4.851458 5.203443 5.739342 4.690453 5.759688 3.092335 2.548087 3.756262 0.000000 2.199517 2.880820 3.531010 4.435943 4.216398 5.796282 1.105761 4.345368 5.457603 6.314944 6.759293 5.705058 6.604720 2.508392 2.663012 3.292562 1.791569 0.000000 2.204508 3.575198 2.856576 4.122271 4.491984 5.272218 1.105577 3.108139 5.855857 5.389062 6.491643 4.482977 6.714241 2.520823 3.695559 4.217586 1.786991 1.787403 0.000000 3.007048 4.431620 2.182267 3.438382 4.549519 3.987369 3.266883 1.096069 5.815024 3.468417 5.417649 2.196624 6.153922 3.166689 5.040624 5.118009 3.654380 4.247409 2.715847 0.000000 4.447475 3.013030 4.548874 3.438888 2.181618 3.987283 5.476390 5.814535 1.095905 5.417564 3.468869 6.153896 2.197304 5.018914 3.169678 3.122192 5.344015 5.758074 6.446044 6.728842 0.000000 5.467127 5.834916 3.957835 3.439324 4.699204 2.198944 6.356240 3.478634 5.023225 1.096518 2.859300 2.171687 4.245009 5.971545 6.494389 6.573130 6.221758 7.397286 6.426860 4.362294 6.104359 0.000000 5.849388 5.458777 4.698944 3.439710 3.958193 2.198881 6.943677 5.023028 3.478969 2.859255 1.096501 4.245149 2.171706 6.460681 6.001860 6.046973 6.700240 7.799994 7.422793 6.104188 4.362966 2.709210 0.000000 4.846073 5.851294 3.424193 3.869636 5.288908 3.449391 5.394001 2.186501 6.166868 2.160933 4.725222 1.096528 5.906944 5.165293 6.518492 6.609301 5.456125 6.465854 5.049792 2.502775 7.240687 2.486802 4.977011 0.000000 5.868034 4.845051 5.288497 3.870221 3.424009 3.449266 6.989635 6.166636 2.186257 4.725260 2.161022 5.907155 1.096531 6.487627 5.184913 5.184112 6.736929 7.568330 7.772094 7.240757 2.503209 4.977259 2.487238 6.860532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1694940 0.8872072 0.5222459</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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 5031 LenP2D= 17816.</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= 154 RedAO= T EigKep= 4.30D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25.</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">-501.672887625764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.757942661798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085055036034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.884843964276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126901302478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.882749464241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002094500035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891158658265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008409194024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891743019350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584361085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891780033668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037014318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784899465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004865797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891783686862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001212603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891783976406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891783949309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784065661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784071724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784072020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784072092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.891784072103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-501.891784072</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">5.001749534529e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.646617845014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.037847751985e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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">3.27296619e-01 -2.41877339e-01 -5.21100520e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">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">-0.001078235 -0.005752393 0.001800327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488491 0.002878270 -0.004937246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039152451 0.024206291 -0.005544318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007411432 0.007135999 0.001696243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016046684 -0.047502915 -0.000262193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009359488 0.006824848 0.001531391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007606270 0.001196297 0.001071225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016618465 -0.004864991 -0.001615493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006645192 -0.014295901 -0.000985631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007800714 0.021470884 -0.000142787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018847180 -0.012461451 0.001444912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020378642 0.008262788 0.002520581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013156818 0.018142086 0.001896377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387709 0.000207364 -0.005039012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004022355 -0.005340122 0.003124485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258457 -0.007436888 -0.003207511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003689088 -0.000262741 0.004893194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004715084 -0.005457807 -0.000051457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933350 0.005144707 0.000622683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007100290 0.003176512 -0.000592483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353557 -0.007523747 -0.000090921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005194267 0.004091257 0.000634673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072468 0.004085834 0.000640923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615591 0.006045092 0.000103430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005756559 -0.001969273 0.000488609</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047502915</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010469828</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">-501.905128242363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156405988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028163625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156259712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000146276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156467587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156478623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156480701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156480959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156480965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905156480971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-501.905156481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.991958255960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.618031173397e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.900792266266e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-9.912863 -9.910122 -9.908576 -9.905994 -9.903822 -9.903736 -9.901332 -9.900243 -9.900114 -9.900093 -9.900016 -9.898093 -9.887216 -0.803513 -0.742278 -0.739139 -0.673770 -0.665992 -0.652481 -0.610386 -0.568787 -0.548693 -0.523637 -0.507683 -0.454285 -0.441968 -0.429248 -0.409877 -0.396368 -0.390214 -0.363986 -0.359089 -0.354046 -0.349263 -0.339221 -0.332644 -0.315882 -0.302884 -0.292542 -0.285327 -0.279196 -0.275246 -0.243055 -0.216099 -0.181977 -0.060813 -0.036616 -0.003369 0.051124 0.086303 0.102594 0.107960 0.111815 0.114294 0.123917 0.132302 0.142861 0.144189 0.149270 0.164446 0.166470 0.173768 0.181971 0.195405 0.200459 0.213423 0.215608 0.226751 0.236924 0.244554 0.257021 0.267262 0.274437 0.286556 0.293072 0.304262 0.313800 0.315074 0.333044 0.339070 0.346919 0.349124 0.360661 0.361595 0.366891 0.370034 0.378017 0.385080 0.397505 0.401853 0.404124 0.422104 0.433006 0.436134 0.442668 0.444580 0.465416 0.487530 0.503724 0.519030 0.527957 0.535584 0.540298 0.570043 0.583823 0.604185 0.607209 0.618541 0.623235 0.646152 0.678594 0.721904 0.733109 0.761810 0.785957 0.804599 0.841407 0.896558 0.929061 0.953103 0.957378 0.967582 0.995905 1.009265 1.014383 1.016395 1.082666 1.085820 1.096851 1.132019 1.152136 1.163860 1.185798 1.213179 1.217330 1.255259 1.265195 1.304119 1.434109 1.454917 1.532300 22.281943 22.496339 22.554072 22.586983 22.609401 22.622311 22.640740 22.672894 22.704435 22.707565 22.732604 22.781762 22.822648</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">15.958826 15.953421 15.953294 15.952828 15.956308 15.956503 15.956906 15.954993 15.954850 15.955261 15.955229 15.949660 15.957114 1.451555 1.446664 1.495842 1.515625 1.620365 1.601451 1.491356 1.502595 1.485351 1.346319 1.381885 1.366422 1.195889 1.169154 1.049998 1.195099 1.224632 1.358246 1.243078 1.196978 1.191296 1.197100 1.014427 1.156733 1.390547 1.360872 1.489174 1.439689 1.056077 1.137712 1.168226 1.242365 1.407189 1.407163 1.422024 1.572587 1.074323 1.088225 1.175703 1.181433 1.172773 1.346292 1.169327 1.226776 1.109652 1.186377 1.185098 1.403952 1.406931 1.265773 1.221262 1.186581 1.180532 1.076120 1.138457 1.202008 1.085179 1.138184 1.352728 1.290045 1.320288 1.529007 1.513144 1.374484 1.931241 1.769810 1.555606 1.688117 1.708030 1.578801 1.603700 1.693854 2.073663 1.962370 1.901745 1.482656 1.730961 1.664103 2.239734 2.563507 1.786506 2.371177 1.558405 1.915242 1.553463 1.808354 1.795150 2.241007 1.678602 2.094319 1.947713 2.003296 1.608479 2.374348 2.329192 2.320584 3.353805 2.750908 2.537755 2.473529 2.221029 2.130862 2.622599 2.411784 2.932635 2.982836 2.990427 3.010518 3.034473 2.976480 2.897017 2.929522 2.965595 2.660089 2.640595 2.609138 2.673686 2.584675 2.591818 2.825871 2.917597 3.092355 2.853800 2.666238 2.739120 2.849709 2.907101 2.998704 57.411622 57.407704 57.411236 57.403698 57.408002 57.407142 57.396514 57.405390 57.401250 57.383088 57.397058 57.391649 57.384103</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.991958255960D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1074.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 23:58:53 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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="25">-0.223724 -0.593528 0.428938 -0.230434 0.346792 0.492516 -0.737178 -0.467502 -0.439623 -0.461615 -0.458358 -0.236444 -0.231796 0.242991 0.237432 0.236088 0.229274 0.221403 0.221984 0.244497 0.244493 0.241341 0.240660 0.225744 0.226049</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="40">-9.90374 -9.90133 -9.90024 -9.90011 -9.90009 -9.90002 -9.89809 -9.88722 -0.80351 -0.74228 -0.73914 -0.67377 -0.66599 -0.65248 -0.61039 -0.56879 -0.54869 -0.52364 -0.50768 -0.45429 -0.44197 -0.42925 -0.40988 -0.39637 -0.39021 -0.36399 -0.35909 -0.35405 -0.34926 -0.33922 -0.33264 -0.31588 -0.30288 -0.29254 -0.28533 -0.27920 -0.27525 -0.24306 -0.21610 -0.18198</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06081 -0.03662 -0.00337 0.05112 0.08630 0.10259 0.10796 0.11182 0.11429 0.12392 0.13230 0.14286 0.14419 0.14927 0.16445 0.16647 0.17377 0.18197 0.19540 0.20046 0.21342 0.21561 0.22675 0.23692 0.24455 0.25702 0.26726 0.27444 0.28656 0.29307 0.30426 0.31380 0.31507 0.33304 0.33907 0.34692 0.34912 0.36066 0.36159 0.36689 0.37003 0.37802 0.38508 0.39750 0.40185 0.40412 0.42210 0.43301 0.43613 0.44267 0.44458 0.46542 0.48753 0.50372 0.51903 0.52796 0.53558 0.54030 0.57004 0.58382 0.60419 0.60721 0.61854 0.62323 0.64615 0.67859 0.72190 0.73311 0.76181 0.78596 0.80460 0.84141 0.89656 0.92906 0.95310 0.95738 0.96758 0.99591 1.00926 1.01438 1.01639 1.08267 1.08582 1.09685 1.13202 1.15214 1.16386 1.18580 1.21318 1.21733 1.25526 1.26519 1.30412 1.43411 1.45492 1.53230 22.28194 22.49634 22.55407 22.58698 22.60940 22.62231 22.64074 22.67289 22.70444 22.70756 22.73260 22.78176 22.82265</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.17434 0.81406 0.72148 0.60733 0.87493 0.83606 0.90147 0.05827 0.08422 0.13969 1.17428 0.81414 0.72124 0.67706 0.84781 0.89292 0.92723 0.11667 0.17186 0.24099 1.17441 0.81375 0.75942 0.39409 0.90501 0.92572 0.75130 -0.20400 -0.10394 0.19420 1.17432 0.81360 0.75246 0.49900 0.92566 0.92462 0.77835 0.03124 0.06943 0.23325 1.17441 0.81377 0.75951 0.38800 0.91589 0.91244 0.75242 -0.10176 -0.13520 0.19530 1.17435 0.81382 0.75778 0.41793 0.91913 0.92194 0.76959 -0.24798 -0.21419 0.19597 1.17427 0.81431 0.72639 0.69618 0.88834 0.92069 0.89057 0.18922 0.23609 0.18828 1.17435 0.81407 0.74645 0.57195 0.92702 0.91808 0.77748 0.22217 0.05875 0.25544 1.17436 0.81409 0.74644 0.57019 0.90949 0.93406 0.77767 0.03962 0.21765 0.25476 1.17437 0.81404 0.75000 0.55923 0.92821 0.91391 0.77013 0.18329 0.09718 0.25674 1.17437 0.81405 0.75007 0.55413 0.91905 0.92302 0.77061 0.12283 0.15734 0.25695 1.17443 0.81415 0.75571 0.51659 0.91084 0.93267 0.75280 -0.03564 0.14863 0.25081 1.17443 0.81416 0.75609 0.51517 0.92582 0.91762 0.75246 0.12276 -0.01165 0.25128 0.51431 0.25090 0.51019 0.25832 0.51180 0.25717 0.50959 0.26376 0.51127 0.27083 0.51156 0.26937 0.51628 0.24425 0.51616 0.24423 0.51537 0.24876 0.51538 0.24906 0.51643 0.26532 0.51640 0.26509</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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="25">-0.211842 -0.584198 0.390041 -0.201925 0.325202 0.491647 -0.724356 -0.465766 -0.438329 -0.447117 -0.442427 -0.220984 -0.218132 0.234790 0.231487 0.231029 0.226650 0.217905 0.219072 0.239469 0.239605 0.235862 0.235562 0.218249 0.218507</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">3.22420314e-01 -2.29041563e-01 -3.45217658e-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">0.8195 -0.5822 -0.0877</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0091</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2895 -68.4846 -81.0574</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8230 -1.4505 0.6286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3210 4.1260 -8.4469 -0.8230 -1.4505 0.6286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.5908 12.0263 -4.3601 -7.1477 4.1386 -0.9152 2.2003 -3.0019 -1.1813 -0.5831</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1541.2703 -1135.2202 -145.1355 29.6358 -30.8934 27.5520 4.2117 -12.3463 -0.3775 -438.1664 -318.8631 -250.7114 0.5688 -8.5629 -3.5881</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">-501.9051565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.683E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.06E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.212531,3.0675447,-6.2800757,-0.6118664,-1.0783926,0.4673278</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3224203 -0.2290416 -0.0345218</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="2.09713836"
                        y3="-0.80388741"
                        z3="-0.32924382">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019893 0.000008550 0.000018401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038621 0.000012168 0.000007487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011703 0.000005286 -0.000007753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001535 -0.000006511 -0.000003817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028466 -0.000018399 -0.000004216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031082 0.000017999 0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014570 -0.000003123 -0.000016689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006461 -0.000002798 -0.000003401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024112 0.000018771 0.000006892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016720 -0.000006036 -0.000007544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018979 0.000002535 0.000013423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000119 -0.000001848 0.000009167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009017 -0.000011617 -0.000006071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004677 -0.000001049 -0.000006881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003994 -0.000005937 -0.000003888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002761 -0.000003379 -0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002570 -0.000003471 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001396 -0.000004310 -0.000001982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004259 -0.000003547 0.000002723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004509 -0.000002965 0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000808 -0.000001378 0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000123 0.000002808 0.000002504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003318 0.000002138 0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001826 -0.000001202 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002523 0.000007316 -0.000000071</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.11150837"
                        y3="-2.03966733"
                        z3="-0.23485566"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18203498"
                        y3="0.4182825"
                        z3="-0.18143886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16983466"
                        y3="-0.01754674"
                        z3="-0.07370382"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28734552"
                        y3="-1.43754107"
                        z3="-0.11372686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.28346846"
                        y3="0.86862642"
                        z3="0.05948499"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.23209411"
                        y3="-0.85375693"
                        z3="0.72196303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.45043021"
                        y3="1.78824558"
                        z3="-0.14881273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5584244"
                        y3="-2.00899698"
                        z3="-0.0259441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.98082982"
                        y3="2.27235782"
                        z3="0.08890121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57965451"
                        y3="0.25611434"
                        z3="0.14634943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35056147"
                        y3="2.70559143"
                        z3="-0.01074276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.69953246"
                        y3="-1.14154498"
                        z3="0.10171167"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.563034"
                        y3="-0.78733338"
                        z3="-1.33554999"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.35538072"
                        y3="-2.6581433"
                        z3="0.65107351"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.20275509"
                        y3="-2.69974692"
                        z3="-1.1175618"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8144331"
                        y3="-0.87859078"
                        z3="1.74519729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.85917017"
                        y3="-1.75374326"
                        z3="0.58229041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.88889315"
                        y3="0.03229141"
                        z3="0.64557668"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47177446"
                        y3="2.1780196"
                        z3="-0.22817881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.70469309"
                        y3="-3.09482097"
                        z3="-0.05044068"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7912088"
                        y3="3.00422987"
                        z3="0.18890753"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.47431115"
                        y3="0.88205522"
                        z3="0.24685268"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5647314"
                        y3="3.78072853"
                        z3="0.01346736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.69613673"
                        y3="-1.59402269"
                        z3="0.16822411"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.13909999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000037477</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12)]</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="2.09714"
                        y3="-0.80389"
                        z3="-0.32924"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.11151"
                        y3="-2.03967"
                        z3="-0.23486"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18203"
                        y3="0.41828"
                        z3="-0.18144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16984"
                        y3="-0.01755"
                        z3="-0.0737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28735"
                        y3="-1.43754"
                        z3="-0.11373"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.28347"
                        y3="0.86863"
                        z3="0.05949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.23209"
                        y3="-0.85376"
                        z3="0.72196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.45043"
                        y3="1.78825"
                        z3="-0.14881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.55842"
                        y3="-2.0090"
                        z3="-0.02594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.98083"
                        y3="2.27236"
                        z3="0.0889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57966"
                        y3="0.25611"
                        z3="0.14635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35056"
                        y3="2.70559"
                        z3="-0.01074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.69953"
                        y3="-1.14155"
                        z3="0.10171"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.56303"
                        y3="-0.78733"
                        z3="-1.33555"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.35538"
                        y3="-2.65814"
                        z3="0.65107"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.20276"
                        y3="-2.69975"
                        z3="-1.11756"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81443"
                        y3="-0.87859"
                        z3="1.7452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.85917"
                        y3="-1.75374"
                        z3="0.58229"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.88889"
                        y3="0.03229"
                        z3="0.64558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47177"
                        y3="2.17802"
                        z3="-0.22818"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.70469"
                        y3="-3.09482"
                        z3="-0.05044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.79121"
                        y3="3.00423"
                        z3="0.18891"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.47431"
                        y3="0.88206"
                        z3="0.24685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.56473"
                        y3="3.78073"
                        z3="0.01347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.69614"
                        y3="-1.59402"
                        z3="0.16822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.13909999999998</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/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/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-17031.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=000037477-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000037477</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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="25">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="25">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="25">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">0.000177 0.000049 0.102107 0.034515</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.874469e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">726.8509963324</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="2.097138"
                                 y3="-0.803887"
                                 z3="-0.329244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.111508"
                                 y3="-2.039667"
                                 z3="-0.234856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.182035"
                                 y3="0.418282"
                                 z3="-0.181439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.169835"
                                 y3="-0.017547"
                                 z3="-0.073704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.287346"
                                 y3="-1.437541"
                                 z3="-0.113727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.283468"
                                 y3="0.868626"
                                 z3="0.059485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.232094"
                                 y3="-0.853757"
                                 z3="0.721963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.45043"
                                 y3="1.788246"
                                 z3="-0.148813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.558424"
                                 y3="-2.008997"
                                 z3="-0.025944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.98083"
                                 y3="2.272358"
                                 z3="0.088901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.579655"
                                 y3="0.256114"
                                 z3="0.146349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.350561"
                                 y3="2.705591"
                                 z3="-0.010743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.699532"
                                 y3="-1.141545"
                                 z3="0.101712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.563034"
                                 y3="-0.787333"
                                 z3="-1.33555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.355381"
                                 y3="-2.658143"
                                 z3="0.651074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.202755"
                                 y3="-2.699747"
                                 z3="-1.117562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.814433"
                                 y3="-0.878591"
                                 z3="1.745197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.85917"
                                 y3="-1.753743"
                                 z3="0.58229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.888893"
                                 y3="0.032291"
                                 z3="0.645577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.471774"
                                 y3="2.17802"
                                 z3="-0.228179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.704693"
                                 y3="-3.094821"
                                 z3="-0.050441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.791209"
                                 y3="3.00423"
                                 z3="0.188908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.474311"
                                 y3="0.882055"
                                 z3="0.246853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.564731"
                                 y3="3.780729"
                                 z3="0.013467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.696137"
                                 y3="-1.594023"
                                 z3="0.168224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.13909999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.583518 0.000000 1.533935 2.459541 0.000000 2.413047 2.399329 1.424467 0.000000 2.476637 1.527750 2.368068 1.425410 0.000000 3.791689 3.778983 2.517848 1.429413 2.518068 0.000000 1.547788 2.611277 2.576230 3.592416 3.664101 4.878092 0.000000 2.677674 3.843851 1.396389 2.427301 3.664260 2.891935 3.303446 0.000000 3.861012 2.678268 3.664148 2.428237 1.396391 2.891991 4.984276 4.846375 0.000000 4.371729 4.803775 2.861585 2.434711 3.779594 1.436286 5.284136 2.490361 4.321667 0.000000 4.818940 4.363555 3.779425 2.435271 2.861955 1.436251 5.944710 4.321589 2.490648 2.573865 0.000000 3.932990 4.811106 2.439727 2.773131 4.193218 2.459558 4.637785 1.438853 5.086432 1.403646 3.822405 0.000000 4.827813 3.929876 4.192827 2.773718 2.439809 2.459229 5.970906 5.086121 1.439061 3.822150 1.403500 4.910822 0.000000 1.109047 2.210610 2.166250 3.106992 3.168641 4.414057 2.164582 3.046283 4.493768 4.893847 5.452711 4.341736 5.466790 0.000000 2.224745 1.107636 3.191789 3.134379 2.184798 4.444277 2.604397 4.518764 3.061046 5.484866 4.922616 5.497027 4.363965 2.984130 0.000000 2.239565 1.105984 3.255589 3.188705 2.195734 4.505555 3.302991 4.598032 3.048422 5.562861 4.963991 5.582917 4.375210 2.356948 1.775697 0.000000 2.196224 2.858087 2.838755 3.599396 3.659106 4.763107 1.105471 3.543980 4.851457 5.203443 5.739343 4.690453 5.759687 3.092334 2.548086 3.756262 0.000000 2.199518 2.880820 3.531009 4.435943 4.216399 5.796281 1.105761 4.345368 5.457603 6.314944 6.759293 5.705058 6.604719 2.508391 2.663011 3.292561 1.791569 0.000000 2.204508 3.575198 2.856576 4.122271 4.491984 5.272218 1.105577 3.108140 5.855857 5.389062 6.491644 4.482977 6.714240 2.520823 3.695558 4.217586 1.786990 1.787402 0.000000 3.007048 4.431620 2.182267 3.438383 4.549519 3.987368 3.266884 1.096069 5.815024 3.468417 5.417650 2.196623 6.153921 3.166689 5.040624 5.118010 3.654381 4.247410 2.715848 0.000000 4.447474 3.013030 4.548874 3.438887 2.181617 3.987283 5.476389 5.814535 1.095905 5.417564 3.468869 6.153895 2.197303 5.018914 3.169679 3.122192 5.344015 5.758073 6.446043 6.728842 0.000000 5.467127 5.834915 3.957836 3.439325 4.699204 2.198944 6.356240 3.478634 5.023226 1.096518 2.859301 2.171687 4.245009 5.971545 6.494389 6.573130 6.221758 7.397286 6.426860 4.362294 6.104359 0.000000 5.849387 5.458776 4.698944 3.439710 3.958193 2.198882 6.943676 5.023028 3.478969 2.859255 1.096500 4.245148 2.171706 6.460680 6.001860 6.046973 6.700240 7.799993 7.422793 6.104188 4.362966 2.709210 0.000000 4.846073 5.851294 3.424194 3.869636 5.288909 3.449391 5.394002 2.186501 6.166869 2.160933 4.725223 1.096529 5.906943 5.165293 6.518492 6.609302 5.456126 6.465854 5.049792 2.502775 7.240688 2.486802 4.977011 0.000000 5.868034 4.845051 5.288497 3.870221 3.424009 3.449266 6.989636 6.166637 2.186257 4.725260 2.161022 5.907155 1.096532 6.487627 5.184914 5.184112 6.736929 7.568330 7.772094 7.240758 2.503210 4.977259 2.487238 6.860532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12</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="2.074471"
                                 y3="-0.572921"
                                 z3="-0.37333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.211457"
                                 y3="-1.895559"
                                 z3="-0.257722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.050348"
                                 y3="0.558368"
                                 z3="-0.217405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.25257"
                                 y3="-0.002372"
                                 z3="-0.086712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.236046"
                                 y3="-1.427343"
                                 z3="-0.117983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.442803"
                                 y3="0.775605"
                                 z3="0.059301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.224588"
                                 y3="-0.508847"
                                 z3="0.660485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188632"
                                 y3="1.947722"
                                 z3="-0.195612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.446032"
                                 y3="-2.115606"
                                 z3="-0.007823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.27367"
                                 y3="2.201786"
                                 z3="0.077191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.673919"
                                 y3="0.044095"
                                 z3="0.169129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.009229"
                                 y3="2.75806"
                                 z3="-0.045083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.661929"
                                 y3="-1.358894"
                                 z3="0.133172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.521689"
                                 y3="-0.518843"
                                 z3="-1.386768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.525807"
                                 y3="-2.482658"
                                 z3="0.627353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.351478"
                                 y3="-2.549649"
                                 z3="-1.138495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.826419"
                                 y3="-0.56651"
                                 z3="1.690146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.9317"
                                 y3="-1.34652"
                                 z3="0.515558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.793571"
                                 y3="0.434715"
                                 z3="0.569655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.167309"
                                 y3="2.431609"
                                 z3="-0.292618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.48946"
                                 y3="-3.210519"
                                 z3="-0.024759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.14796"
                                 y3="2.854554"
                                 z3="0.186104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.62209"
                                 y3="0.583458"
                                 z3="0.280356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.121251"
                                 y3="3.84874"
                                 z3="-0.02943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.610251"
                                 y3="-1.902951"
                                 z3="0.217251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.13909999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-7,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,13,12,11,10,9,8,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:25CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2s4;s4;s1;s3;s5;s6;s6;s8s10;s9s11;s1;s2;s2;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1694941 0.8872073 0.5222459</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= 5253 NPrTT= 26874 LenC2= 5031 LenP2D= 17816.</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= 154 RedAO= T EigKep= 4.30D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25.</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">-501.709278220478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.786880605347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077602384868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.903111997007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116231391660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.902521859030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000590137976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.904676591212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002154732182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.904981553537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304962325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.904990674797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009121260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.904993159401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002484604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905138770268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145610867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139095424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905138997007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139189235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139198894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139199181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139199249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.905139199251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-501.905139199</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">4.991959286532e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.618031433282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.900793690967e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   939524096 MDV=   868204165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204165 LenY=   868180008</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=  11935 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523688 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=73097364.</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= 11935 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.29D-15 1.28D-09 XBig12= 4.41D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.29D-15 1.28D-09 XBig12= 9.31D+01 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.29D-15 1.28D-09 XBig12= 4.14D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.29D-15 1.28D-09 XBig12= 9.27D-05 8.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.29D-15 1.28D-09 XBig12= 1.36D-08 1.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.29D-15 1.28D-09 XBig12= 1.10D-12 8.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.29D-15 1.28D-09 XBig12= 1.20D-15 3.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 78 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 136.10 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">169.920 9.201 170.262 -6.389 0.893 68.122</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.414 31.745 367.497 -23.099 2.734 109.534</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">PT1120.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 00:03:59 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.91286 -9.91012 -9.90858 -9.90599 -9.90382 -9.90374 -9.90133 -9.90024 -9.90011 -9.90009 -9.90002 -9.89810 -9.88720 -0.80352 -0.74228 -0.73914 -0.67377 -0.66599 -0.65248 -0.61039 -0.56879 -0.54869 -0.52364 -0.50768 -0.45428 -0.44197 -0.42925 -0.40987 -0.39636 -0.39021 -0.36398 -0.35909 -0.35405 -0.34926 -0.33922 -0.33264 -0.31588 -0.30288 -0.29254 -0.28533 -0.27920 -0.27524 -0.24306 -0.21610 -0.18198</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06081 -0.03662 -0.00337 0.05112 0.08631 0.10259 0.10796 0.11182 0.11430 0.12392 0.13230 0.14286 0.14419 0.14928 0.16445 0.16648 0.17377 0.18197 0.19541 0.20046 0.21343 0.21561 0.22675 0.23694 0.24455 0.25703 0.26727 0.27446 0.28657 0.29308 0.30427 0.31381 0.31508 0.33303 0.33908 0.34694 0.34912 0.36066 0.36160 0.36689 0.37005 0.37802 0.38508 0.39753 0.40184 0.40414 0.42211 0.43300 0.43613 0.44267 0.44460 0.46542 0.48755 0.50373 0.51902 0.52796 0.53559 0.54029 0.57004 0.58385 0.60421 0.60721 0.61853 0.62324 0.64616 0.67859 0.72192 0.73310 0.76182 0.78595 0.80461 0.84141 0.89656 0.92907 0.95311 0.95738 0.96757 0.99594 1.00927 1.01438 1.01642 1.08267 1.08583 1.09685 1.13203 1.15213 1.16386 1.18581 1.21321 1.21736 1.25526 1.26520 1.30411 1.43411 1.45493 1.53230 22.28194 22.49634 22.55408 22.58699 22.60940 22.62232 22.64074 22.67290 22.70444 22.70757 22.73261 22.78176 22.82265</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">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="25">-0.211800 -0.584259 0.390299 -0.201970 0.325192 0.491672 -0.724328 -0.465966 -0.438279 -0.447114 -0.442393 -0.221003 -0.218159 0.234766 0.231464 0.231026 0.226630 0.217882 0.219056 0.239482 0.239605 0.235855 0.235573 0.218245 0.218521</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.022966 -0.121768 0.390299 -0.201970 0.325192 0.491672 -0.060759 -0.226483 -0.198674 -0.211259 -0.206821 -0.002758 0.000362</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">3.42061069e-01 -1.97894806e-01 -3.82895686e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69919725e+02 9.20080830e+00 1.70261698e+02 -6.38922381e+00 8.92990548e-01 6.81223899e+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">-12.8823 -9.4025 -0.0008 -0.0007 0.0006 5.8430 38.7716 159.5480 170.4883</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">38.6799 159.5425 170.4846 224.3993 241.0693 265.9122 358.6894 413.7427 459.1611 468.4089 485.2250 500.9221 536.3485 572.5429 619.2612 638.3784 654.5814 761.8803 777.1878 790.1668 795.2224 828.8105 871.2928 885.4342 905.2102 920.6693 960.0759 973.2199 982.8124 1015.2853 1034.2722 1043.4629 1068.5738 1094.8372 1111.7597 1172.2450 1180.2756 1183.0873 1212.2217 1227.2390 1243.7006 1258.9661 1281.1599 1301.4201 1375.0417 1385.9304 1393.6539 1414.3223 1451.7086 1466.7429 1468.1641 1475.8440 1476.3803 1504.8008 1602.1586 1608.6550 1629.7788 2974.0912 2975.3960 2986.6022 3038.3781 3071.7309 3077.6264 3117.9550 3118.6006 3131.3187 3132.8335 3150.7602 3152.4545</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.6697 2.9613 3.6581 2.9316 1.2568 2.0966 3.0912 4.0281 2.9759 3.2241 4.0645 4.6181 5.9880 4.1551 3.5404 5.1625 3.1839 1.2313 3.2597 2.0105 4.8275 1.9625 2.7533 1.5321 1.4769 1.4593 2.6795 1.3316 1.3638 3.2883 2.1704 1.9099 1.9434 2.1368 2.0061 1.1983 1.3484 1.2246 1.4689 1.2352 1.8230 2.2696 1.5234 1.6928 2.6509 1.3750 3.3687 1.8422 1.2333 2.8206 3.6389 1.0727 1.1097 4.3108 6.3192 8.1837 7.7800 1.0760 1.0409 1.0631 1.1007 1.0997 1.1003 1.0855 1.0855 1.0920 1.0920 1.0987 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0024 0.0444 0.0626 0.0870 0.0430 0.0873 0.2343 0.4063 0.3697 0.4168 0.5638 0.6827 1.0149 0.8025 0.7999 1.2396 0.8038 0.4211 1.1601 0.7396 1.7987 0.7943 1.2315 0.7077 0.7130 0.7288 1.4552 0.7431 0.7762 1.9971 1.3679 1.2252 1.3074 1.5091 1.4609 0.9702 1.1067 1.0099 1.2718 1.0961 1.6614 2.1195 1.4733 1.6893 2.9531 1.5561 3.8549 2.1711 1.5314 3.5752 4.6213 1.3766 1.4251 5.7513 9.5570 12.4774 12.1755 5.6075 5.4294 5.5872 5.9870 6.1137 6.1405 6.2177 6.2201 6.3085 6.3148 6.4264 6.4303</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0023 0.5409 6.3023 3.0329 0.0355 3.4690 1.0418 1.5924 0.6806 0.0921 0.5515 0.4023 1.1957 0.8320 0.3250 1.8248 2.0966 1.3988 16.4595 57.6639 3.2272 57.6206 2.7801 4.7360 4.6960 0.6093 3.7329 0.0253 4.0141 4.1382 3.0364 1.8372 3.4908 2.4993 0.9242 0.1897 0.0441 3.0001 2.1885 0.4517 3.0031 0.3556 0.6090 4.3202 21.2309 10.8520 4.6930 0.1109 10.8396 2.0051 0.4071 8.9306 6.0003 4.6975 9.3039 18.9010 10.1339 19.3324 31.9525 37.2697 20.7061 32.1677 40.7997 1.1140 1.2311 15.8503 26.5130 60.9163 20.4899</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">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>
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