<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-3.4795"
                        y3="2.2840"
                        z3="-2.2135"/>
                  <atom elementType="N" id="a2" x3="2.2628" y3="2.0283" z3="0.3216"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1722"
                        y3="0.6731"
                        z3="0.3948"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1611"
                        y3="2.9450"
                        z3="0.5127"/>
                  <atom elementType="C" id="a5" x3="1.3480" y3="0.9286" z3="0.7474"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0983"
                        y3="1.4717"
                        z3="0.9803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3533"
                        y3="3.0359"
                        z3="-0.9338"/>
                  <atom elementType="C" id="a8" x3="0.8099" y3="3.7487" z3="1.3968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8237"
                        y3="2.5925"
                        z3="-0.9756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2061"
                        y3="3.1101"
                        z3="1.3319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4734"
                        y3="-0.2851"
                        z3="-0.1844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6588"
                        y3="-1.4921"
                        z3="0.2620"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9231"
                        y3="-0.6540"
                        z3="-0.4685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4741"
                        y3="1.1949"
                        z3="0.7820"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1729"
                        y3="-2.3585"
                        z3="-0.6951"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2373"
                        y3="-1.2382"
                        z3="-1.6781"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4319"
                        y3="-1.6812"
                        z3="1.6095"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8779"
                        y3="-0.3930"
                        z3="0.4926"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6000"
                        y3="0.3861"
                        z3="0.1947"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.5734"
                        y3="-3.4638"
                        z3="-0.2862"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.5654"
                        y3="-1.5762"
                        z3="-1.9384"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.3141"
                        y3="-2.7866"
                        z3="2.0184"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.2060"
                        y3="-0.7309"
                        z3="0.2324"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.1540"
                        y3="0.6861"
                        z3="-1.0436"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.0719"
                        y3="-0.6856"
                        z3="0.9436"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.8168"
                        y3="-3.6779"
                        z3="1.0705"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.5498"
                        y3="-1.3225"
                        z3="-0.9831"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.1958"
                        y3="-0.0968"
                        z3="-1.5410"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.1135"
                        y3="-1.4686"
                        z3="0.4462"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.6756"
                        y3="-1.1741"
                        z3="-0.7960"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1379"
                        y3="3.4209"
                        z3="0.5983"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7064"
                        y3="0.6398"
                        z3="1.7429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2542"
                        y3="1.4663"
                        z3="2.0697"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2707"
                        y3="4.0673"
                        z3="-1.2972"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.2400"
                        y3="2.4119"
                        z3="-1.6073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4551"
                        y3="3.7667"
                        z3="2.4340"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.8573"
                        y3="4.7888"
                        z3="1.0517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.9847"
                        y3="1.8849"
                        z3="-1.7961"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4596"
                        y3="3.4513"
                        z3="-1.2285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.9549"
                        y3="3.8767"
                        z3="1.0963"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.4911"
                        y3="2.7202"
                        z3="2.3172"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.0411"
                        y3="0.0212"
                        z3="-1.1492"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.0950"
                        y3="0.6793"
                        z3="-0.6212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.6489"
                        y3="2.2443"
                        z3="0.5486"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.5612"
                        y3="1.1503"
                        z3="1.8772"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.3404"
                        y3="-2.1984"
                        z3="-1.7551"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.4862"
                        y3="-1.4289"
                        z3="-2.4377"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.8219"
                        y3="-1.0387"
                        z3="2.3884"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.6616"
                        y3="0.0195"
                        z3="1.4706"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.9683"
                        y3="-4.1556"
                        z3="-1.0244"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.8337"
                        y3="-2.0344"
                        z3="-2.8859"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.4993"
                        y3="-2.9569"
                        z3="3.0749"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.9713"
                        y3="-0.5435"
                        z3="0.9799"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.6420"
                        y3="-0.9312"
                        z3="1.9111"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.3980"
                        y3="-4.5383"
                        z3="1.3887"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.5835"
                        y3="-1.5872"
                        z3="-1.1852"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.6497"
                        y3="0.1118"
                        z3="-2.5065"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.4860"
                        y3="-2.3086"
                        z3="1.0252"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.4863"
                        y3="-1.7843"
                        z3="-1.1833"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C 27 H 29 I 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.2067699999996</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/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59INNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/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-29393.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=000132629.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">000132629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">5 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">24 5 9 10 6 14 43 6 7 8 31 6 11 32 33 9 34 35 10 36 37 38 39 40 41 12 13 42 15 17 16 18 19 44 45 20 46 21 47 22 48 23 49 24 25 26 50 27 51 26 52 27 53 28 29 54 55 56 30 57 30 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">2.0921 1.4925 1.4812 1.4813 1.4608 1.455 1.0189 1.547 1.5379 1.5396 1.0899 1.5624 1.5353 1.0968 1.1005 1.5364 1.0967 1.0932 1.5367 1.0964 1.0969 1.0954 1.0981 1.0972 1.0973 1.5231 1.5226 1.1007 1.3794 1.3795 1.3795 1.3797 1.5056 1.0892 1.0996 1.3949 1.085 1.3949 1.0851 1.3949 1.0824 1.3949 1.0832 1.3894 1.39 1.3949 1.086 1.395 1.0861 1.3949 1.086 1.3949 1.0861 1.3949 1.3948 1.0868 1.086 1.086 1.3949 1.0871 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 9 6 6 14 6 6 6 7 7 8 2 2 2 6 6 11 3 3 3 4 4 5 4 4 4 9 9 34 4 4 4 10 10 36 2 2 2 7 7 38 2 2 2 8 8 40 5 5 5 12 12 13 11 11 15 11 11 16 3 3 3 19 19 44 12 12 20 13 13 21 12 12 22 13 13 23 14 14 24 15 15 26 16 16 27 17 17 26 18 18 27 1 1 19 19 19 29 20 20 22 21 21 23 24 24 30 25 25 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 10 10 14 43 43 7 8 31 8 31 31 6 11 32 11 32 32 4 5 33 5 33 33 9 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 12 13 42 13 42 42 15 17 17 16 18 18 19 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 25 25 26 50 50 27 51 51 26 52 52 27 53 53 19 28 28 29 54 54 22 55 55 23 56 56 30 57 57 30 58 58 29 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">110.4152 108.6669 107.9264 110.7979 109.9154 109.3263 109.0871 107.3359 115.3708 107.3553 110.354 106.989 110.7201 111.0557 104.6363 116.1608 104.9949 108.4234 111.6946 115.5157 106.8546 108.8793 107.3455 106.081 109.1866 110.0027 111.3588 109.542 109.751 106.9668 109.3802 110.3482 109.9732 109.9263 109.9687 107.2211 111.7052 111.4927 109.143 110.3336 109.559 104.3344 111.5356 109.7354 110.0589 109.8028 110.226 105.2965 113.8863 112.4912 106.2556 111.8335 105.5083 106.1295 118.8679 118.8752 122.2569 118.8843 118.8874 122.2283 111.8799 115.6008 108.7466 108.2995 107.9093 103.8754 118.865 122.0584 119.0699 118.886 122.0425 119.0651 118.8783 124.2138 116.8823 118.8908 124.2487 116.7934 121.9967 117.2521 120.7512 120.0053 120.0015 119.9927 120.0001 120.0127 119.987 119.9947 120.0425 119.9619 119.9978 120.0477 119.9512 122.3279 118.039 119.6329 119.6185 121.3032 119.0777 119.9998 119.9988 120.0014 119.997 119.9937 120.0092 119.9945 121.39 118.6155 119.9989 120.0126 119.9885 120.0041 120.0132 119.9827</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="183">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 14 43 43 43 6 6 6 43 43 43 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 6 7 7 7 31 31 31 2 2 2 11 11 11 32 32 32 2 2 2 6 6 6 32 32 32 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 13 13 42 42 5 5 12 12 42 42 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 3 3 44 44 45 45 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 14 14 25 25 14 14 24 24 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 1 1 19 19 19 19 54 54 24 24 57 57 25 25 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="183">6 11 32 6 11 32 7 38 39 7 38 39 8 40 41 8 40 41 4 5 33 4 5 33 19 44 45 19 44 45 3 5 33 3 5 33 3 5 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 3 4 33 3 4 33 3 4 33 12 13 42 12 13 42 12 13 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 17 15 17 15 17 16 18 16 18 16 18 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 26 52 26 52 27 53 27 53 1 28 1 28 29 54 29 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 30 57 30 57 30 58 30 58 29 59 29 59 28 59 28 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="183">-62.8717 67.7251 -175.4962 55.3187 -174.0846 -57.3059 54.0871 -69.8783 175.3918 -64.5558 171.4789 56.7489 -64.4389 173.6563 58.2288 55.3144 -66.5904 177.9821 -60.4284 174.4179 56.6874 60.5118 -64.6419 177.6276 -179.8154 55.6012 -60.7216 58.8965 -65.687 177.9902 -75.513 53.243 167.668 168.467 -62.777 51.648 49.337 178.093 -67.4819 -62.4402 177.3228 58.9106 53.5674 -66.6696 174.9182 169.8279 49.5909 -68.8213 54.8234 -66.2267 175.6896 -62.3356 176.6143 58.5306 179.206 58.1559 -59.9278 134.0301 7.4371 -107.8083 6.1675 -120.4255 124.3291 -113.5743 119.8328 4.5873 174.8771 46.2983 -69.4185 -57.4256 173.9957 58.2788 60.4442 -68.1346 176.1485 8.1495 132.7644 -112.9138 128.669 -106.7161 7.6057 -114.1723 10.4426 124.7643 7.2048 129.0707 -115.3671 128.5105 -109.6236 5.9386 -113.6641 8.2018 123.764 149.9906 -29.9917 -81.0968 98.9208 33.8488 -146.1336 -150.0206 29.9951 80.3361 -99.6483 -34.2278 145.7878 -179.9871 -0.9385 -0.0054 179.0432 -179.9986 -1.898 0.0197 178.1203 -179.9987 0.9279 -0.0149 -179.0883 -179.9989 3.0817 0.0173 -176.9021 -89.969 90.0 38.5848 -141.4461 150.4437 -29.5873 -0.0097 179.7497 -179.0872 0.6723 0.0044 -179.8264 179.1058 -0.725 -0.0189 179.6456 -178.2579 1.4066 -0.0092 -179.3508 177.1383 -2.2033 0.1067 179.9809 -179.8613 0.0129 -179.9733 -0.2649 -0.0038 179.7045 0.0102 179.9865 -179.7493 0.227 0.0031 179.8984 179.834 -0.2708 0.0043 -179.972 -179.6605 0.3632 -0.0007 -179.8959 179.3415 -0.5537 179.8737 -0.0792 -0.0059 -179.9588 -0.0124 179.8905 -179.7272 0.1757 -0.0102 -179.9581 179.944 -0.0038 0.0194 179.9672 -179.8836 0.0643</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="183">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 28203 NPrTT= 141948 LenC2= 24805 LenP2D= 76219.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 359 RedAO= T EigKep= 6.13D-04 NBF= 359</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359</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 22 out of a maximum of 354</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="171">0.00114 0.00158 0.00221 0.00351 0.00656 0.00667 0.00781 0.00876 0.01177 0.01603 0.01673 0.01814 0.02100 0.02141 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02165 0.02175 0.02181 0.02202 0.02206 0.02220 0.02225 0.02240 0.02253 0.02277 0.02292 0.02304 0.02354 0.02397 0.02466 0.02735 0.02866 0.03520 0.03636 0.03973 0.04358 0.04441 0.04583 0.04623 0.04892 0.05006 0.05124 0.05318 0.05577 0.05659 0.05775 0.06105 0.06438 0.06679 0.06935 0.07431 0.07438 0.07526 0.07811 0.08001 0.08070 0.08804 0.09176 0.09263 0.09282 0.09890 0.11230 0.11709 0.11829 0.13157 0.13385 0.13909 0.15595 0.15825 0.15990 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16007 0.16008 0.16045 0.16056 0.16111 0.16909 0.18255 0.18971 0.19658 0.20657 0.21891 0.21985 0.21999 0.22007 0.22020 0.22570 0.22863 0.23110 0.23492 0.23780 0.23843 0.24673 0.24941 0.25209 0.25459 0.25650 0.27008 0.27212 0.27529 0.28220 0.29128 0.30609 0.31141 0.31658 0.32386 0.32846 0.32877 0.33636 0.33716 0.33806 0.33910 0.34010 0.34014 0.34041 0.34085 0.34108 0.34282 0.34328 0.34697 0.34777 0.34888 0.35159 0.35200 0.35264 0.35265 0.35270 0.35273 0.35276 0.35281 0.35283 0.35330 0.35440 0.35594 0.35704 0.35799 0.36964 0.39353 0.42361 0.42392 0.42409 0.43186 0.43326 0.43372 0.44234 0.46006 0.46344 0.46404 0.46458 0.46483 0.46581 0.47334 0.47511 0.48109 0.48483 0.48910 0.51492 0.55856</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.65606163D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142018 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000053 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="360">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="360">4.10957 2.83332 2.82195 2.82645 2.80677 2.80888 1.94684 2.97144 2.93967 2.93527 2.08977 3.00416 2.94754 2.09298 2.09388 2.97000 2.09128 2.08988 2.97066 2.09361 2.09138 2.08944 2.08769 2.08887 2.08998 2.91630 2.90256 2.08923 2.67711 2.68213 2.67879 2.68003 2.87572 2.10621 2.09123 2.67108 2.06998 2.67085 2.07455 2.66884 2.07255 2.66729 2.06865 2.67871 2.68892 2.67226 2.07283 2.67032 2.07154 2.67236 2.07162 2.67347 2.07182 2.67186 2.66324 2.07094 2.07108 2.07122 2.66922 2.06658 2.67127 2.06967 2.06979 1.94541 1.88666 1.90169 1.99971 1.96235 1.93418 1.90611 1.91032 1.91343 1.88930 1.92355 1.92087 1.92204 1.99240 1.82662 1.98908 1.85385 1.86590 1.98174 1.99359 1.84731 1.85537 1.89870 1.88388 1.87310 1.90076 1.94617 1.93537 1.95157 1.85715 1.87375 1.92044 1.92189 1.94048 1.93826 1.86959 1.93070 1.88497 1.89072 1.95082 1.94050 1.86338 1.93097 1.87976 1.89713 1.93991 1.94073 1.87309 1.91995 1.99553 1.89286 1.91585 1.85486 1.87893 2.10536 2.11351 2.06374 2.07052 2.14909 2.06211 1.94158 1.97867 1.86637 1.90552 1.90080 1.86775 2.11201 2.07563 2.09543 2.11686 2.07990 2.08640 2.11179 2.09337 2.07768 2.10969 2.09230 2.08071 2.17076 2.07247 2.03993 2.09858 2.09094 2.09366 2.09381 2.09296 2.09641 2.09862 2.09086 2.09362 2.10153 2.08973 2.09189 2.11857 2.03132 2.13327 2.12769 2.05589 2.09960 2.08157 2.10111 2.10048 2.08234 2.10066 2.10017 2.08377 2.10179 2.09762 2.09025 2.09477 2.09816 2.09142 2.08469 2.10707 -0.83742 1.42588 -2.82334 1.25209 -2.76779 -0.73382 1.18713 -0.95292 -2.96504 -0.89347 -3.03352 1.23755 -0.91651 -3.03990 1.21917 1.20033 -0.92306 -2.94717 -1.29873 2.85285 0.78283 0.93022 -1.20138 3.01178 -3.03249 1.09521 -0.95897 1.00751 -1.14798 3.08103 -0.99585 1.21070 -3.04780 -3.06136 -0.85480 1.16988 1.11332 -2.96331 -0.93862 -0.88902 -2.98526 1.25379 1.18958 -0.90665 -2.95079 -2.99201 1.19494 -0.84921 1.17699 -0.93705 -2.99401 -0.89896 -3.01300 1.21323 -3.00222 1.16693 -0.89003 1.88824 -0.31115 -2.34579 -0.37685 -2.57623 1.67231 -2.42650 1.65730 -0.37735 2.85878 0.69392 -1.40256 -1.19499 2.92334 0.82686 0.84770 -1.31715 2.86955 -0.25751 1.84366 -2.35907 1.81656 -2.36546 -0.28500 -2.39698 -0.29581 1.78465 -0.24925 1.83832 -2.35924 1.85214 -2.34348 -0.25786 -2.35109 -0.26353 1.82210 2.09833 -1.08045 -1.97446 1.12994 0.05269 -3.12610 -2.58000 0.62100 1.53614 -1.54605 -0.47576 2.72524 3.10688 -0.05060 0.00144 3.12715 -3.11514 -0.00235 -0.00988 3.10291 -3.07882 0.05424 0.00636 3.13942 3.07384 -0.10151 -0.00862 3.09922 -1.68978 1.44461 0.50689 -2.64191 2.54065 -0.60814 0.00694 -3.12859 -3.11859 0.02907 0.00074 3.14111 -3.13228 0.00809 0.00998 3.13793 -3.10306 0.02489 0.00383 3.13725 -3.10423 0.02919 0.00935 -3.14101 -3.12516 0.00766 3.13863 -0.00673 -0.00963 3.12819 -0.00691 -3.14099 3.12861 -0.00547 -0.00569 3.14131 3.13713 0.00094 -0.00144 3.13264 -3.12937 0.00472 0.00345 3.13963 -3.12996 0.00623 3.13299 -0.01108 -0.00025 3.13886 0.00418 -3.13359 -3.13355 0.01187 -0.00557 3.13563 3.13850 -0.00349 0.00366 -3.13753 3.14141 0.00022</array>
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                     </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">0.000073 0.000009 0.007516 0.001420</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">-1.219060e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">24 5 9 10 6 14 43 6 7 8 31 6 11 32 33 9 34 35 10 36 37 38 39 40 41 12 13 42 15 17 16 18 19 44 45 20 46 21 47 22 48 23 49 24 25 26 50 27 51 26 52 27 53 28 29 54 55 56 30 57 30 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">2.1747 1.4993 1.4933 1.4957 1.4853 1.4864 1.0302 1.5724 1.5556 1.5533 1.1059 1.5897 1.5598 1.1076 1.108 1.5717 1.1067 1.1059 1.572 1.1079 1.1067 1.1057 1.1048 1.1054 1.106 1.5432 1.536 1.1056 1.4167 1.4193 1.4176 1.4182 1.5218 1.1146 1.1066 1.4135 1.0954 1.4134 1.0978 1.4123 1.0967 1.4115 1.0947 1.4175 1.4229 1.4141 1.0969 1.4131 1.0962 1.4142 1.0963 1.4147 1.0964 1.4139 1.4093 1.0959 1.096 1.096 1.4125 1.0936 1.4136 1.0952 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 9 6 6 14 6 6 6 7 7 8 2 2 2 6 6 11 3 3 3 4 4 5 4 4 4 9 9 34 4 4 4 10 10 36 2 2 2 7 7 38 2 2 2 8 8 40 5 5 5 12 12 13 11 11 15 11 11 16 3 3 3 19 19 44 12 12 20 13 13 21 12 12 22 13 13 23 14 14 24 15 15 26 16 16 27 17 17 26 18 18 27 1 1 19 19 19 29 20 20 22 21 21 23 24 24 30 25 25 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 10 10 14 43 43 7 8 31 8 31 31 6 11 32 11 32 32 4 5 33 5 33 33 9 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 12 13 42 13 42 42 15 17 17 16 18 18 19 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 25 25 26 50 50 27 51 51 26 52 52 27 53 53 19 28 28 29 54 54 22 55 55 23 56 56 30 57 57 30 58 58 29 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">111.4639 108.0979 108.9591 114.5751 112.4345 110.8204 109.2122 109.4535 109.6316 108.2489 110.2115 110.0577 110.1249 114.156 104.6576 113.9659 106.2178 106.9084 113.5451 114.2245 105.8433 106.3046 108.7876 107.9382 107.3208 108.9058 111.5075 110.8883 111.8169 106.4068 107.3579 110.0333 110.1163 111.1814 111.054 107.1196 110.6208 108.0007 108.33 111.7737 111.1827 106.7638 110.6366 107.7024 108.6974 111.1486 111.1957 107.3204 110.0051 114.3357 108.4528 109.7702 106.2759 107.6548 120.6283 121.095 118.2435 118.6321 123.1337 118.1499 111.2441 113.3694 106.9353 109.1782 108.9079 107.0141 121.0093 118.9251 120.0594 121.2869 119.1697 119.5417 120.9967 119.9411 119.0421 120.8761 119.88 119.2162 124.3755 118.7439 116.8793 120.2396 119.8018 119.9577 119.9666 119.9177 120.1157 120.242 119.7977 119.9557 120.4089 119.7329 119.8565 121.3852 116.3858 122.2271 121.9076 117.7937 120.2984 119.2653 120.3845 120.3488 119.3095 120.3588 120.3309 119.391 120.4239 120.185 119.7627 120.0213 120.2156 119.8296 119.4441 120.7262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="182">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="182">9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 14 43 43 43 6 6 6 43 43 43 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 6 7 7 7 31 31 31 2 2 2 11 11 11 32 32 32 2 2 2 6 6 6 32 32 32 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 13 13 42 42 5 5 12 12 42 42 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 3 3 44 44 45 45 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 14 14 25 25 14 14 24 24 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 1 1 19 19 19 19 54 54 24 24 57 57 25 25 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="182">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="182">5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="182">6 11 32 6 11 32 7 38 39 7 38 39 8 40 41 8 40 41 4 5 33 4 5 33 19 44 45 19 44 45 3 5 33 3 5 33 3 5 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 3 4 33 3 4 33 3 4 33 12 13 42 12 13 42 12 13 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 17 15 17 15 17 16 18 16 18 16 18 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 26 52 26 52 27 53 27 53 1 28 1 28 29 54 29 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 30 57 30 57 30 58 30 58 29 59 29 59 28 59 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="182">-47.9808 81.697 -161.7655 71.7397 -158.5825 -42.045 68.0173 -54.5983 -169.884 -51.1923 -173.808 70.9063 -52.5124 -174.1736 69.8535 68.7736 -52.8875 -168.8604 -74.4119 163.4564 44.8526 53.2976 -68.8341 172.5621 -173.7487 62.751 -54.945 57.7261 -65.7742 176.5299 -57.0582 69.3682 -174.626 -175.4029 -48.9765 67.0294 63.7887 -169.7849 -53.7791 -50.9372 -171.0425 71.8366 68.1581 -51.9472 -169.068 -171.4297 68.4649 -48.6559 67.4363 -53.6893 -171.5442 -51.5064 -172.632 69.5131 -172.0144 66.8599 -50.995 108.1883 -17.8274 -134.404 -21.5916 -147.6073 95.8161 -139.0282 94.9561 -21.6205 163.7959 39.7589 -80.361 -68.4678 167.4952 47.3753 48.5697 -75.4673 164.4129 -14.7543 105.6337 -135.1646 104.0812 -135.5308 -16.3291 -137.3366 -16.9486 102.2531 -14.2807 105.3279 -135.1744 106.1196 -134.2718 -14.7741 -134.7075 -15.0989 104.3987 120.2257 -61.9055 -113.1283 64.7406 3.0187 -179.1125 -147.823 35.5805 88.0145 -88.5821 -27.2588 156.1447 178.0111 -2.8991 0.0827 179.1724 -178.4845 -0.1348 -0.5661 177.7835 -176.4033 3.1074 0.3645 179.8752 176.1179 -5.8161 -0.4941 177.5719 -96.8171 82.7702 29.0424 -151.3703 145.5686 -34.8441 0.3976 -179.2551 -178.6819 1.6653 0.0425 179.9726 -179.4664 0.4637 0.572 179.7902 -177.7923 1.426 0.2194 179.751 -177.8593 1.6723 0.5357 -179.9666 -179.0586 0.439 179.8301 -0.3859 -0.5517 179.2323 -0.396 -179.9656 179.2562 -0.3134 -0.326 179.9838 179.744 0.0538 -0.0824 179.4873 -179.2994 0.2703 0.1974 179.8877 -179.3336 0.3567 179.507 -0.635 -0.0143 179.8437 0.2392 -179.5413 -179.5394 0.68 -0.319 179.6584 179.8226 -0.2 0.2097 -179.7675 179.9897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="182">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="I"
                                 id="a1"
                                 x3="-3.4795"
                                 y3="2.2840"
                                 z3="-2.2135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.2628" y3="2.0283" z3="0.3216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1722"
                                 y3="0.6731"
                                 z3="0.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1611"
                                 y3="2.9450"
                                 z3="0.5127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.3480" y3="0.9286" z3="0.7474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0983"
                                 y3="1.4717"
                                 z3="0.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3533"
                                 y3="3.0359"
                                 z3="-0.9338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.8099" y3="3.7487" z3="1.3968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8237"
                                 y3="2.5925"
                                 z3="-0.9756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
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                                 id="a19"
                                 x3="-3.6000"
                                 y3="0.3861"
                                 z3="0.1947">
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                           </atom>
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                                 y3="-1.5762"
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                                 id="a22"
                                 x3="-0.3141"
                                 y3="-2.7866"
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                                 id="a23"
                                 x3="5.2060"
                                 y3="-0.7309"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.1540"
                                 y3="0.6861"
                                 z3="-1.0436">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.0719"
                                 y3="-0.6856"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.8168"
                                 y3="-3.6779"
                                 z3="1.0705">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.5498"
                                 y3="-1.3225"
                                 z3="-0.9831">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.1958"
                                 y3="-0.0968"
                                 z3="-1.5410">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.1135"
                                 y3="-1.4686"
                                 z3="0.4462">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.6756"
                                 y3="-1.1741"
                                 z3="-0.7960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1379"
                                 y3="3.4209"
                                 z3="0.5983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7064"
                                 y3="0.6398"
                                 z3="1.7429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2542"
                                 y3="1.4663"
                                 z3="2.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.2707"
                                 y3="4.0673"
                                 z3="-1.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.2400"
                                 y3="2.4119"
                                 z3="-1.6073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4551"
                                 y3="3.7667"
                                 z3="2.4340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8573"
                                 y3="4.7888"
                                 z3="1.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.9847"
                                 y3="1.8849"
                                 z3="-1.7961">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.4596"
                                 y3="3.4513"
                                 z3="-1.2285">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.9549"
                                 y3="3.8767"
                                 z3="1.0963">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.4911"
                                 y3="2.7202"
                                 z3="2.3172">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.0411"
                                 y3="0.0212"
                                 z3="-1.1492">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.0950"
                                 y3="0.6793"
                                 z3="-0.6212">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.6489"
                                 y3="2.2443"
                                 z3="0.5486">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.5612"
                                 y3="1.1503"
                                 z3="1.8772">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.3404"
                                 y3="-2.1984"
                                 z3="-1.7551">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.4862"
                                 y3="-1.4289"
                                 z3="-2.4377">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.8219"
                                 y3="-1.0387"
                                 z3="2.3884">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.6616"
                                 y3="0.0195"
                                 z3="1.4706">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.9683"
                                 y3="-4.1556"
                                 z3="-1.0244">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.8337"
                                 y3="-2.0344"
                                 z3="-2.8859">
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.4993"
                                 y3="-2.9569"
                                 z3="3.0749">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.9713"
                                 y3="-0.5435"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.6420"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.3980"
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                                 z3="1.3887">
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.5835"
                                 y3="-1.5872"
                                 z3="-1.1852">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.6497"
                                 y3="0.1118"
                                 z3="-2.5065">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.4860"
                                 y3="-2.3086"
                                 z3="1.0252">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.4863"
                                 y3="-1.7843"
                                 z3="-1.1833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 I 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">479.2067699999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59INNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1855988 0.0863933 0.0714786</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7348 1.1077 0.9595</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2709</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.2794 -186.9402 -178.9120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.9617 0.1716 3.6184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5688 -1.2297 6.7985 11.9617 0.1716 3.6184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.7181 -100.3007 101.7129 26.7670 -106.4088 26.7366 53.3923 -53.3264 24.9663 12.3986</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10866.7041 -4997.2535 -2019.1674 538.1395 -178.6133 512.5765 167.0310 -350.2298 198.9712 -2747.2228 -2134.5706 -1141.2844 148.8907 -164.2970 105.1292</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="I"
                                 id="a1"
                                 x3="-4.058194"
                                 y3="3.090328"
                                 z3="-2.024497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.087662"
                                 y3="2.073418"
                                 z3="0.148943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.246642"
                                 y3="0.955908"
                                 z3="0.039891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.161156"
                                 y3="3.099388"
                                 z3="0.918342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.236036"
                                 y3="0.996259"
                                 z3="0.750975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.244673"
                                 y3="1.530172"
                                 z3="0.973877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158969"
                                 y3="3.543766"
                                 z3="-0.537667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.988918"
                                 y3="3.589172"
                                 z3="1.840359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.409791"
                                 y3="2.719962"
                                 z3="-1.014008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.341147"
                                 y3="3.107083"
                                 z3="1.199839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.310899"
                                 y3="-0.369935"
                                 z3="0.002109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.748359"
                                 y3="-1.494166"
                                 z3="0.897231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.717531"
                                 y3="-0.748467"
                                 z3="-0.485022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.660082"
                                 y3="1.132402"
                                 z3="0.464644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.36348"
                                 y3="-2.264242"
                                 z3="0.47564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.842932"
                                 y3="-1.502183"
                                 z3="-1.679028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.354732"
                                 y3="-1.814375"
                                 z3="2.139911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.897555"
                                 y3="-0.440564"
                                 z3="0.2389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.611085"
                                 y3="0.3876"
                                 z3="-0.460907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.859284"
                                 y3="-3.322962"
                                 z3="1.270123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.10402"
                                 y3="-1.945163"
                                 z3="-2.138359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.85743"
                                 y3="-2.86453"
                                 z3="2.94267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.160049"
                                 y3="-0.881923"
                                 z3="-0.212265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.303502"
                                 y3="0.983426"
                                 z3="-1.54483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.826847"
                                 y3="-1.002315"
                                 z3="-0.245797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.253232"
                                 y3="-3.626204"
                                 z3="2.511259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.270762"
                                 y3="-1.638664"
                                 z3="-1.402464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.178286"
                                 y3="0.247325"
                                 z3="-2.376685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.695729"
                                 y3="-1.756049"
                                 z3="-1.060123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.37631"
                                 y3="-1.129058"
                                 z3="-2.128717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.122909"
                                 y3="3.534532"
                                 z3="1.247888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.661597"
                                 y3="0.833958"
                                 z3="1.760547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.568025"
                                 y3="1.225724"
                                 z3="1.989012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.376267"
                                 y3="4.628874"
                                 z3="-0.541813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.709232"
                                 y3="3.396496"
                                 z3="-1.206692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.859551"
                                 y3="3.176454"
                                 z3="2.860333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.962019"
                                 y3="4.691972"
                                 z3="1.929319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.129343"
                                 y3="1.926053"
                                 z3="-1.730664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.142777"
                                 y3="3.367992"
                                 z3="-1.527117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.878125"
                                 y3="3.947101"
                                 z3="0.722451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.015021"
                                 y3="2.677537"
                                 z3="1.964398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.651406"
                                 y3="-0.319985"
                                 z3="-0.883816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.112196"
                                 y3="1.279898"
                                 z3="-0.928774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.972526"
                                 y3="2.200378"
                                 z3="0.528265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.745852"
                                 y3="0.708692"
                                 z3="1.483341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.848573"
                                 y3="-2.018005"
                                 z3="-0.475106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.940099"
                                 y3="-1.751764"
                                 z3="-2.251545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.23936"
                                 y3="-1.26016"
                                 z3="2.476267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.838015"
                                 y3="0.173558"
                                 z3="1.143136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.713725"
                                 y3="-3.914296"
                                 z3="0.918794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.174977"
                                 y3="-2.527096"
                                 z3="-3.064644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.343107"
                                 y3="-3.097249"
                                 z3="3.897515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.060613"
                                 y3="-0.629655"
                                 z3="0.359882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.289005"
                                 y3="-1.481086"
                                 z3="0.580328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.635368"
                                 y3="-4.44694"
                                 z3="3.128923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.251965"
                                 y3="-1.979175"
                                 z3="-1.752606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.699599"
                                 y3="0.737626"
                                 z3="-3.203587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.844711"
                                 y3="-2.822864"
                                 z3="-0.862066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.058111"
                                 y3="-1.69888"
                                 z3="-2.769112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 I 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">479.2067699999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59INNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1754946 0.0752527 0.0631808</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="8">Defaulting to unpruned grid for atomic number 53.</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= 346 346 346 346 347 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 28203 NPrTT= 141948 LenC2= 24556 LenP2D= 74901.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 359 RedAO= T EigKep= 8.11D-04 NBF= 359</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359</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="8">Defaulting to unpruned grid for atomic number 53.</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= 341 341 342 342 343 MxSgAt= 59 MxSgA2= 59.</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">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">-1165.05629689963</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.89555601773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160740881902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.19639412344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300838105710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.64823039753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.548163725917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.45083991171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.802609514187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.51545571748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064615805767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53364046352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018184746043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53501428316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001373819636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53521691876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202635597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53523858353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021664779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524144876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002865223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524179766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524192716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524193799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524194014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524194036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53524194036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1165.53524194</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.153414036527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.511363690423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.288331553463e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      409619 IEndB=      409619 NGot=   939524096 MDV=   939260358</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939260358 LenY=   939131036</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">Fock matrices will be formed incrementally for  20 cycles.</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">-6.82509493e-01 4.35819148e-01 3.77484172e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">53 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005692833 0.016381570 -0.013392889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698651 0.000108119 -0.001047890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112926 -0.001558526 -0.000299498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023688728 0.009944507 0.000856095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006643195 0.000566528 0.003725053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007366644 0.006902679 0.003311980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007353776 0.004406573 -0.003164335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006102690 0.008473714 0.003747801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009578587 0.002466628 -0.007512840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009947110 0.001516277 0.003338500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007817003 0.006537577 -0.010095946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024211767 0.036256666 -0.004958301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039809420 0.012773443 0.012794820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015883604 -0.008023607 0.012358477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008832098 -0.015205150 -0.009196965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008876163 -0.006193008 -0.016093131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004442764 -0.017299340 0.021442455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023898647 -0.005115857 0.014560706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024391716 0.016955255 0.014011522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004187524 -0.007991344 -0.009035964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004268108 -0.006226088 -0.011685641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720076 -0.001849553 0.010552861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007644019 0.000187689 0.007777600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009936714 -0.008348660 -0.002740318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009717821 -0.013692576 0.004148640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008334014 -0.011037264 0.003834155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013192713 -0.003161000 -0.003654775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009160561 -0.000161186 -0.014630809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794390 -0.010396878 0.008080364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006976079 -0.006410569 -0.001883038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009554982 -0.003436441 0.000677606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005010444 -0.002830496 0.004022706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641037 -0.000211151 0.005320786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881105 0.005646269 -0.002102132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007986978 -0.002921943 -0.004605326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004448527 0.001273721 0.006226843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002153306 0.006714205 -0.001610475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174149 -0.007778775 -0.000580156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006086399 0.003090726 0.003450412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005443763 0.001414583 -0.004916900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192418 -0.007250131 0.003420875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698687 0.000469898 -0.006954464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816442 -0.005224898 -0.011635907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331267 0.015005814 -0.007046916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002726235 -0.003005045 0.006208510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002443612 0.003488514 -0.006197838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006824626 -0.000185888 -0.003269108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786562 0.008545492 0.001473902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006543533 0.005343866 0.002647978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730223 -0.004725051 -0.004523273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106313 -0.003115791 -0.005945588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497007 -0.001529895 0.007058508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005225848 0.001334084 0.004494892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005454013 0.001592735 0.003627080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901085 -0.005729248 0.001915665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006745717 -0.001591523 -0.001608159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993247 0.002563428 -0.004871067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002412616 -0.005062337 0.003379053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004797823 -0.002691340 -0.003206196</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039809420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008828624</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">-1165.57553111272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555938181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028269091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555919109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555958594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555960861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555961750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555961772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57555961778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1165.57555962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151367546229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.370810662476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.219135128843e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      409619 IEndB=      409619 NGot=   939524096 MDV=   939260358</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939260358 LenY=   939131036</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">Fock matrices will be formed incrementally for  20 cycles.</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="359">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359</array>
                     <array dataType="xsd:string" dictRef="x:label" size="359">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="359">-13.984065 -13.981670 -9.962113 -9.933401 -9.930978 -9.926641 -9.924810 -9.924195 -9.921951 -9.918625 -9.917731 -9.915454 -9.914010 -9.906873 -9.902958 -9.901337 -9.901042 -9.899052 -9.898933 -9.898550 -9.895538 -9.893681 -9.892979 -9.892422 -9.891823 -9.891507 -9.890753 -9.889288 -9.888821 -0.854616 -0.824221 -0.793427 -0.774781 -0.759940 -0.719115 -0.716921 -0.702623 -0.696336 -0.675836 -0.666133 -0.662843 -0.659752 -0.658428 -0.635850 -0.611866 -0.599616 -0.561200 -0.556106 -0.549721 -0.546762 -0.537789 -0.531616 -0.528005 -0.525649 -0.500072 -0.471701 -0.459538 -0.456060 -0.450556 -0.445626 -0.437247 -0.431471 -0.423924 -0.411674 -0.406201 -0.402038 -0.394972 -0.389091 -0.384737 -0.383403 -0.378943 -0.369557 -0.364634 -0.364097 -0.360408 -0.357916 -0.352579 -0.346532 -0.345445 -0.340762 -0.334305 -0.330089 -0.324318 -0.316666 -0.315572 -0.313710 -0.307976 -0.305002 -0.302591 -0.296033 -0.290655 -0.288029 -0.280236 -0.277739 -0.268318 -0.267354 -0.261947 -0.240926 -0.236568 -0.219404 -0.218565 -0.215970 -0.210755 -0.200278 -0.175018 -0.153195 -0.073811 -0.055021 -0.052627 -0.035917 -0.031527 -0.019626 -0.014650 0.028869 0.031255 0.041664 0.057247 0.074206 0.078786 0.081969 0.090548 0.093964 0.094962 0.102678 0.104991 0.108283 0.110596 0.113765 0.116478 0.122335 0.124649 0.125059 0.130830 0.133884 0.136430 0.137733 0.143332 0.144104 0.148141 0.149992 0.154580 0.156732 0.165631 0.166640 0.169338 0.173275 0.175779 0.184180 0.187533 0.190925 0.193923 0.199892 0.206002 0.208966 0.214027 0.216701 0.219182 0.225794 0.228120 0.230153 0.232679 0.236954 0.239625 0.248451 0.249382 0.250891 0.261237 0.266697 0.269496 0.273064 0.277911 0.282089 0.286005 0.287413 0.290211 0.294052 0.295747 0.298764 0.309429 0.309755 0.312456 0.319481 0.329277 0.331815 0.336193 0.341112 0.345386 0.347097 0.350657 0.356070 0.356504 0.361956 0.365316 0.365767 0.368828 0.370110 0.377458 0.377784 0.378714 0.384219 0.387941 0.389669 0.391238 0.395281 0.399813 0.402067 0.405934 0.410636 0.413696 0.420830 0.424804 0.425810 0.433906 0.436873 0.438053 0.442165 0.446023 0.449618 0.452301 0.455801 0.459428 0.467425 0.472703 0.478777 0.486762 0.493797 0.495422 0.500645 0.506979 0.512079 0.514329 0.528413 0.540724 0.545260 0.556613 0.567820 0.576464 0.578094 0.584230 0.594344 0.603863 0.604775 0.608684 0.614482 0.623764 0.635183 0.638524 0.644549 0.646581 0.658399 0.665413 0.671400 0.685793 0.687332 0.700192 0.707460 0.718398 0.726802 0.743124 0.754548 0.776711 0.782484 0.786679 0.796403 0.817229 0.831640 0.854876 0.867229 0.881645 0.888664 0.895862 0.907006 0.909651 0.926485 0.932096 0.936151 0.937402 0.947190 0.953312 0.957554 0.964538 0.969016 0.986364 1.001575 1.008950 1.015632 1.022218 1.027901 1.043519 1.052938 1.070796 1.072181 1.089989 1.093857 1.110231 1.115151 1.116666 1.129696 1.131373 1.143489 1.150024 1.166092 1.171847 1.184719 1.186294 1.203645 1.212091 1.217487 1.231093 1.236436 1.241472 1.252403 1.273326 1.289343 1.294487 1.322734 1.335805 1.352613 1.378690 1.391926 1.416544 1.456986 1.472163 1.492442 1.517525 1.542432 1.567069 1.678185 1.823647 13.424985 22.306274 22.319796 22.408905 22.482613 22.523036 22.553446 22.560447 22.573234 22.575442 22.596095 22.607416 22.615074 22.631044 22.648521 22.656229 22.662595 22.668056 22.683734 22.691043 22.699168 22.706781 22.710808 22.726283 22.767002 22.777802 22.790003 22.816659 31.560159 31.617431</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.151367546229D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT35142S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T10:14:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">I N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.082728 0.016163 -0.240694 -0.138995 -0.253923 -0.127595 -0.500696 -0.494443 -0.498694 -0.502432 -0.451767 0.623857 0.558021 -0.589611 -0.422760 -0.444910 -0.383988 -0.322241 0.608571 -0.250291 -0.256435 -0.281385 -0.279022 -0.567554 -0.382815 -0.255861 -0.255285 -0.169245 -0.235812 -0.239615 0.242227 0.216938 0.223602 0.223616 0.221464 0.219361 0.218287 0.242320 0.235336 0.234677 0.236330 0.208803 0.251786 0.211664 0.227472 0.228447 0.229721 0.229246 0.232281 0.223967 0.224492 0.223431 0.224286 0.251474 0.224982 0.227354 0.248094 0.235538 0.239532</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="359">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="359">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="359">1.03699 0.96325 1.05616 0.73474 1.04146 0.84753 0.35600 0.82109 0.03654 0.01243 0.03526 1.15949 0.83061 0.83718 0.79295 1.13027 0.93599 0.91763 0.29006 0.08170 0.03118 1.15936 0.83089 0.82983 0.79983 0.89048 1.21837 0.93055 0.08631 0.45976 0.11147 1.17435 0.81406 0.71996 0.57438 0.89231 0.85944 0.85370 0.14687 0.05538 0.01739 1.17440 0.81386 0.72010 0.65349 0.84761 0.83007 0.89572 0.15595 -0.00885 0.13030 1.17440 0.81396 0.72335 0.61412 0.83803 0.86194 0.86965 0.02784 0.07507 0.14948 1.17429 0.81418 0.71900 0.64700 0.88442 0.89844 0.87258 0.17316 0.20049 0.10809 1.17431 0.81416 0.72107 0.64369 0.84902 0.90956 0.89147 0.07376 0.21731 0.17806 1.17434 0.81414 0.73057 0.63309 0.87590 0.90432 0.84468 0.18092 0.21493 0.12311 1.17436 0.81412 0.73199 0.61903 0.88917 0.86659 0.86309 0.14671 0.19580 0.16457 1.17426 0.81382 0.71205 0.76093 0.88929 0.85556 0.90115 0.05075 0.08836 0.19554 1.17443 0.81382 0.75611 0.40498 0.85725 0.84119 0.86886 -0.08706 -0.00579 -0.16734 1.17442 0.81384 0.75363 0.42861 0.89629 0.80378 0.87183 -0.22691 0.06729 -0.13231 1.17429 0.81412 0.72698 0.70806 0.79954 0.93905 0.90933 0.04440 0.23899 0.17490 1.17440 0.81398 0.75446 0.56090 0.85873 0.85276 0.89973 0.15161 0.12739 0.23612 1.17438 0.81401 0.75052 0.56181 0.92726 0.80882 0.87890 0.16409 0.20564 0.16414 1.17437 0.81399 0.75030 0.55367 0.87459 0.85914 0.88549 0.20289 0.16662 0.09641 1.17438 0.81397 0.75380 0.54855 0.91547 0.81570 0.88319 -0.00487 0.19288 0.25404 1.17440 0.81388 0.75683 0.39438 0.83129 0.90063 0.84678 0.05317 -0.20874 -0.09878 1.17441 0.81413 0.75366 0.52286 0.86634 0.85759 0.88299 0.20434 0.14531 0.01924 1.17441 0.81413 0.75408 0.52381 0.91147 0.80733 0.88618 -0.03151 0.22264 0.17138 1.17441 0.81411 0.75331 0.53256 0.85793 0.84990 0.89815 0.10191 0.09603 0.17627 1.17440 0.81411 0.75284 0.53337 0.92896 0.80359 0.87472 0.12577 0.18138 0.07463 1.17457 0.81381 0.74264 0.74966 0.86483 0.75693 0.88679 0.22532 0.11627 0.19233 1.17441 0.81395 0.75671 0.55414 0.83120 0.89879 0.87519 0.17216 0.05382 0.22509 1.17441 0.81417 0.75359 0.54191 0.85534 0.86230 0.88647 0.10164 0.18135 0.08714 1.17441 0.81417 0.75390 0.53756 0.92778 0.80521 0.87105 0.10941 0.19029 0.06690 1.17441 0.81408 0.75811 0.50983 0.82840 0.90745 0.87401 0.15438 -0.03664 0.18115 1.17441 0.81414 0.75507 0.52110 0.82193 0.93344 0.85286 0.13414 0.16587 0.07211 1.17443 0.81415 0.75734 0.53030 0.83353 0.90379 0.86421 0.19633 0.02970 0.12827 0.51920 0.26744 0.52256 0.21422 0.51900 0.25579 0.51504 0.26694 0.51477 0.25693 0.51512 0.27341 0.51404 0.27465 0.51879 0.24257 0.51718 0.25724 0.51789 0.24615 0.51769 0.26437 0.51565 0.26569 0.50516 0.23287 0.51109 0.27941 0.51481 0.25739 0.51588 0.24523 0.51716 0.25975 0.51769 0.25981 0.51947 0.25400 0.51672 0.26374 0.51679 0.26443 0.51670 0.26277 0.51715 0.26459 0.51350 0.22186 0.51632 0.25901 0.51651 0.26044 0.51360 0.23664 0.51523 0.25066 0.51465 0.24812</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">I N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.058524 -0.007065 -0.316844 -0.107831 -0.212644 -0.147845 -0.491652 -0.472424 -0.495980 -0.465430 -0.441710 0.543536 0.549533 -0.529659 -0.430062 -0.449572 -0.377466 -0.347090 0.536155 -0.240861 -0.233904 -0.254583 -0.263760 -0.523148 -0.355459 -0.258312 -0.250681 -0.165171 -0.245054 -0.232052 0.213362 0.263217 0.225215 0.218020 0.228303 0.211471 0.211310 0.238645 0.225588 0.235962 0.217932 0.218662 0.261965 0.209493 0.227798 0.238892 0.223088 0.222505 0.226536 0.219535 0.218772 0.220525 0.218256 0.264642 0.224667 0.223055 0.249759 0.234104 0.237230</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.99323340e-01 2.60168183e-01 3.41211086e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5233 0.6613 0.8673</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8735</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.7022 -185.3007 -183.4563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7329 7.5736 4.3714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2158 1.1857 3.0301 12.7329 7.5736 4.3714</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">193.6619 -141.3994 96.5755 39.3205 -116.4247 6.0637 59.4649 -78.8824 33.5761 1.1454</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11018.5426 -5808.5162 -2789.6342 995.1165 -629.2424 999.8227 371.7555 -830.2836 426.3285 -2864.4715 -2177.3783 -1384.0183 304.1715 -332.7372 243.5418</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">-1165.5755596</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.663E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.859E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1343438,0.8815411,2.2528027,9.4665693,5.6307752,3.2500183</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H29I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5993233 0.2601682 0.3412111</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-4.05819408"
                        y3="3.09032783"
                        z3="-2.02449711">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002321 -0.000002609 -0.000000847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015713 0.000006602 -0.000030816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025922 0.000093543 0.000047805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014280 0.000028257 0.000004839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000044648 -0.000027523 -0.000001840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023876 -0.000083611 -0.000048280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018095 0.000000579 0.000002956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012655 -0.000004884 -0.000008411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004977 0.000005520 -0.000004837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017804 0.000025659 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011502 0.000060547 0.000010409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019702 -0.000040276 -0.000026468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033852 0.000018514 0.000044379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000073817 -0.000029966 -0.000032718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012326 0.000028501 -0.000003099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009227 -0.000024408 -0.000032008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011319 0.000022269 0.000021596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032479 0.000009914 -0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003713 -0.000006453 -0.000004992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000848 -0.000007900 0.000013084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027193 0.000001341 -0.000004130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007939 0.000002646 0.000011407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000027735 -0.000010797 -0.000029250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006336 -0.000007566 0.000001236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013995 -0.000001110 0.000021486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004771 -0.000001804 0.000002262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000019637 0.000021947 0.000026671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000916 -0.000008682 -0.000003661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001598 -0.000016202 -0.000002079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001229 -0.000016281 -0.000001438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002860 -0.000009294 0.000002382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002144 0.000003271 -0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000538 -0.000006786 0.000003214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003494 0.000000222 -0.000011079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003824 -0.000003127 -0.000007114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003632 0.000011148 0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007555 0.000006878 -0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
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               <bondArray>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.2067699999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H29IN2)]</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">
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                        x3="-4.05819"
                        y3="3.09033"
                        z3="-2.0245"/>
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                        x3="2.08766"
                        y3="2.07342"
                        z3="0.14894"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.24664"
                        y3="0.95591"
                        z3="0.03989"/>
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                        id="a4"
                        x3="-0.16116"
                        y3="3.09939"
                        z3="0.91834"/>
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                        id="a5"
                        x3="1.23604"
                        y3="0.99626"
                        z3="0.75098"/>
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                        id="a6"
                        x3="-0.24467"
                        y3="1.53017"
                        z3="0.97388"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.15897"
                        y3="3.54377"
                        z3="-0.53767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98892"
                        y3="3.58917"
                        z3="1.84036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.40979"
                        y3="2.71996"
                        z3="-1.01401"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.34115"
                        y3="3.10708"
                        z3="1.19984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3109"
                        y3="-0.36994"
                        z3="0.00211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74836"
                        y3="-1.49417"
                        z3="0.89723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71753"
                        y3="-0.74847"
                        z3="-0.48502"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.66008"
                        y3="1.1324"
                        z3="0.46464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.36348"
                        y3="-2.26424"
                        z3="0.47564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.84293"
                        y3="-1.50218"
                        z3="-1.67903"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.35473"
                        y3="-1.81438"
                        z3="2.13991"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.89756"
                        y3="-0.44056"
                        z3="0.2389"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.61109"
                        y3="0.3876"
                        z3="-0.46091"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.85928"
                        y3="-3.32296"
                        z3="1.27012"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.10402"
                        y3="-1.94516"
                        z3="-2.13836"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.85743"
                        y3="-2.86453"
                        z3="2.94267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.16005"
                        y3="-0.88192"
                        z3="-0.21227"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.3035"
                        y3="0.98343"
                        z3="-1.54483"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.82685"
                        y3="-1.00232"
                        z3="-0.2458"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.25323"
                        y3="-3.6262"
                        z3="2.51126"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.27076"
                        y3="-1.63866"
                        z3="-1.40246"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.17829"
                        y3="0.24733"
                        z3="-2.37669"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.69573"
                        y3="-1.75605"
                        z3="-1.06012"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.37631"
                        y3="-1.12906"
                        z3="-2.12872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.12291"
                        y3="3.53453"
                        z3="1.24789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6616"
                        y3="0.83396"
                        z3="1.76055"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.56803"
                        y3="1.22572"
                        z3="1.98901"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.37627"
                        y3="4.62887"
                        z3="-0.54181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.70923"
                        y3="3.3965"
                        z3="-1.20669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.85955"
                        y3="3.17645"
                        z3="2.86033"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.96202"
                        y3="4.69197"
                        z3="1.92932"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.12934"
                        y3="1.92605"
                        z3="-1.73066"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.14278"
                        y3="3.36799"
                        z3="-1.52712"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.87813"
                        y3="3.9471"
                        z3="0.72245"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.01502"
                        y3="2.67754"
                        z3="1.9644"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.65141"
                        y3="-0.31999"
                        z3="-0.88382"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.1122"
                        y3="1.2799"
                        z3="-0.92877"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.97253"
                        y3="2.20038"
                        z3="0.52827"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.74585"
                        y3="0.70869"
                        z3="1.48334"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.84857"
                        y3="-2.01801"
                        z3="-0.47511"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.9401"
                        y3="-1.75176"
                        z3="-2.25155"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.23936"
                        y3="-1.26016"
                        z3="2.47627"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.83802"
                        y3="0.17356"
                        z3="1.14314"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.71373"
                        y3="-3.9143"
                        z3="0.91879"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.17498"
                        y3="-2.5271"
                        z3="-3.06464"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.34311"
                        y3="-3.09725"
                        z3="3.89752"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.06061"
                        y3="-0.62966"
                        z3="0.35988"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.2890"
                        y3="-1.48109"
                        z3="0.58033"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.63537"
                        y3="-4.44694"
                        z3="3.12892"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.25197"
                        y3="-1.97918"
                        z3="-1.75261"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.6996"
                        y3="0.73763"
                        z3="-3.20359"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.84471"
                        y3="-2.82286"
                        z3="-0.86207"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.05811"
                        y3="-1.69888"
                        z3="-2.76911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C 27 H 29 I 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.2067699999996</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/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59INNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/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-30787.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=000132629-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">000132629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">5 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000390 0.000083 0.082736 0.022540</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.247010e-05</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">2834.7324232724</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">359</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">831</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">359</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H29IN2</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="I"
                                 id="a1"
                                 x3="-4.30814"
                                 y3="-1.101182"
                                 z3="0.473995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.127083"
                                 y3="-2.370235"
                                 z3="-0.237979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.492734"
                                 y3="-0.042375"
                                 z3="-0.547708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.066835"
                                 y3="-2.329557"
                                 z3="-1.611602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.902263"
                                 y3="-0.984622"
                                 z3="-0.764776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.43685"
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                                 z3="-1.368333">
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                           <atom elementType="C"
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                                 x3="-0.307796"
                                 y3="-3.021828"
                                 z3="-0.239519">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-3.130177"
                                 z3="-2.375592">
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                           <atom elementType="C"
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                                 y3="-3.297129"
                                 z3="-1.40552">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.706131"
                                 y3="3.839853"
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                              </property>
                           </atom>
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                           </atom>
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                                 id="a22"
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                                 y3="2.925938"
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                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-0.933664"
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                           </atom>
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                                 id="a24"
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                           </atom>
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                                 y3="2.733527"
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                              </property>
                           </atom>
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                                 id="a26"
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                              </property>
                           </atom>
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                                 id="a27"
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                                 y3="-0.418847"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.380208"
                                 y3="1.895296"
                                 z3="1.164815">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.892758"
                                 y3="3.675176"
                                 z3="0.390718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.000029"
                                 y3="3.255661"
                                 z3="1.162832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.003676"
                                 y3="-2.308794"
                                 z3="-2.198814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.598374"
                                 y3="-0.894123"
                                 z3="-1.621466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.512969"
                                 y3="-0.342548"
                                 z3="-2.345165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.504144"
                                 y3="-4.097476"
                                 z3="-0.410176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.203824"
                                 y3="-2.617244"
                                 z3="0.26694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.313626"
                                 y3="-2.590378"
                                 z3="-3.298437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.624677"
                                 y3="-4.114931"
                                 z3="-2.685926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.843734"
                                 y3="-2.063186"
                                 z3="1.414822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.28652"
                                 y3="-3.75669"
                                 z3="1.125595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.307931"
                                 y3="-4.328175"
                                 z3="-1.011409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.202043"
                                 y3="-3.088416"
                                 z3="-1.926027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.437048"
                                 y3="0.266755"
                                 z3="0.956985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.733766"
                                 y3="-0.497659"
                                 z3="0.344468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.366794"
                                 y3="-0.439032"
                                 z3="-1.594824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.38475"
                                 y3="0.936022"
                                 z3="-2.172313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.804448"
                                 y3="2.453911"
                                 z3="0.615784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.763309"
                                 y3="0.910535"
                                 z3="2.803058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.051886"
                                 y3="0.864568"
                                 z3="-1.781797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.634209"
                                 y3="-1.222591"
                                 z3="-0.480586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.062657"
                                 y3="4.678745"
                                 z3="-0.511517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.843463"
                                 y3="0.642109"
                                 z3="4.16609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.267787"
                                 y3="3.050775"
                                 z3="-2.95312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.720922"
                                 y3="-1.45745"
                                 z3="0.856968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.313175"
                                 y3="3.047795"
                                 z3="-0.971952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.782145"
                                 y3="4.980367"
                                 z3="-2.323593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.843621"
                                 y3="-0.535845"
                                 z3="3.192779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.23409"
                                 y3="1.563883"
                                 z3="1.762293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.592559"
                                 y3="4.728436"
                                 z3="0.384409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.569376"
                                 y3="3.974696"
                                 z3="1.761571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 I 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">479.2067699999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59INNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1754946 0.0752527 0.0631808</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= 28203 NPrTT= 141948 LenC2= 24556 LenP2D= 74901.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 359 RedAO= T EigKep= 8.11D-04 NBF= 359</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359</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="8">Defaulting to unpruned grid for atomic number 53.</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= 341 341 343 343 344 MxSgAt= 59 MxSgA2= 59.</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">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">-1165.15831706374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.98427022142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174046842327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.21619080918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231920587766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.34655059336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130359784176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.51358466791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167034074554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56985661858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056271950667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57485983895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005003220370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57535188013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492041177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57544804727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096167142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57546455905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016511775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547010307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005544026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547058399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547069315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547070144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547070205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57547070198</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">-1165.57547070216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</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">-1165.57547070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151367768775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.370810436743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.219134773993e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      410215 IEndB=      410215 NGot=   939524096 MDV=   939259762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939259762 LenY=   939130440</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">Fock matrices will be formed incrementally for  20 cycles.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523143 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 5.78D+02 8.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.10D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 4.20D-01 5.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.51D-04 5.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 3.85D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 5.14D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 2.30D-15 2.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 823 with 180 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 313.23 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">335.744 -11.252 347.843 -21.407 3.841 256.109</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.228 -23.721 632.003 -89.884 18.521 494.104</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">PT20014.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T11:37:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-13.98405 -13.98169 -9.96212 -9.93341 -9.93098 -9.92663 -9.92481 -9.92419 -9.92195 -9.91863 -9.91774 -9.91546 -9.91401 -9.90687 -9.90294 -9.90133 -9.90103 -9.89906 -9.89894 -9.89856 -9.89556 -9.89369 -9.89297 -9.89242 -9.89182 -9.89150 -9.89076 -9.88928 -9.88881 -0.85462 -0.82422 -0.79343 -0.77479 -0.75994 -0.71911 -0.71692 -0.70263 -0.69634 -0.67584 -0.66614 -0.66284 -0.65975 -0.65843 -0.63586 -0.61187 -0.59962 -0.56120 -0.55611 -0.54972 -0.54676 -0.53779 -0.53162 -0.52801 -0.52565 -0.50008 -0.47170 -0.45953 -0.45607 -0.45056 -0.44563 -0.43724 -0.43147 -0.42393 -0.41168 -0.40620 -0.40204 -0.39498 -0.38909 -0.38474 -0.38340 -0.37895 -0.36956 -0.36464 -0.36410 -0.36041 -0.35791 -0.35258 -0.34653 -0.34545 -0.34076 -0.33430 -0.33009 -0.32432 -0.31667 -0.31557 -0.31371 -0.30798 -0.30501 -0.30259 -0.29603 -0.29066 -0.28803 -0.28024 -0.27774 -0.26832 -0.26736 -0.26195 -0.24095 -0.23657 -0.21941 -0.21857 -0.21597 -0.21075 -0.20028 -0.17501 -0.15320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.07382 -0.05503 -0.05263 -0.03592 -0.03153 -0.01963 -0.01465 0.02884 0.03127 0.04164 0.05724 0.07420 0.07878 0.08195 0.09055 0.09397 0.09496 0.10268 0.10499 0.10828 0.11058 0.11377 0.11648 0.12234 0.12464 0.12506 0.13083 0.13388 0.13643 0.13774 0.14334 0.14411 0.14814 0.14999 0.15458 0.15672 0.16563 0.16665 0.16934 0.17328 0.17578 0.18417 0.18753 0.19092 0.19392 0.19990 0.20600 0.20896 0.21403 0.21670 0.21916 0.22580 0.22813 0.23017 0.23270 0.23695 0.23964 0.24846 0.24936 0.25091 0.26124 0.26666 0.26950 0.27307 0.27793 0.28209 0.28601 0.28743 0.29021 0.29407 0.29574 0.29874 0.30947 0.30976 0.31244 0.31950 0.32931 0.33181 0.33620 0.34110 0.34538 0.34710 0.35063 0.35606 0.35649 0.36196 0.36532 0.36574 0.36884 0.37011 0.37743 0.37779 0.37871 0.38422 0.38793 0.38966 0.39125 0.39526 0.39980 0.40207 0.40591 0.41065 0.41370 0.42082 0.42479 0.42579 0.43391 0.43688 0.43803 0.44215 0.44602 0.44960 0.45230 0.45579 0.45942 0.46742 0.47272 0.47879 0.48676 0.49379 0.49542 0.50063 0.50697 0.51206 0.51433 0.52840 0.54076 0.54524 0.55663 0.56783 0.57647 0.57809 0.58428 0.59433 0.60386 0.60480 0.60868 0.61447 0.62374 0.63518 0.63853 0.64453 0.64657 0.65841 0.66539 0.67138 0.68576 0.68734 0.70021 0.70747 0.71842 0.72680 0.74313 0.75454 0.77672 0.78251 0.78666 0.79638 0.81723 0.83164 0.85486 0.86723 0.88166 0.88870 0.89587 0.90699 0.90963 0.92648 0.93211 0.93615 0.93740 0.94720 0.95331 0.95756 0.96454 0.96902 0.98637 1.00157 1.00895 1.01564 1.02223 1.02789 1.04351 1.05293 1.07077 1.07220 1.09000 1.09386 1.11023 1.11516 1.11666 1.12971 1.13138 1.14350 1.15004 1.16611 1.17183 1.18470 1.18630 1.20366 1.21210 1.21749 1.23110 1.23643 1.24146 1.25240 1.27333 1.28937 1.29449 1.32275 1.33576 1.35259 1.37870 1.39193 1.41655 1.45697 1.47216 1.49241 1.51751 1.54239 1.56712 1.67817 1.82365 13.42494 22.30627 22.31979 22.40891 22.48262 22.52303 22.55344 22.56045 22.57323 22.57544 22.59610 22.60742 22.61507 22.63105 22.64852 22.65623 22.66259 22.66806 22.68374 22.69104 22.69917 22.70677 22.71082 22.72629 22.76701 22.77780 22.79000 22.81666 31.56017 31.61742</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">I N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.058426 -0.007165 -0.316924 -0.107628 -0.212731 -0.147913 -0.491541 -0.472543 -0.495977 -0.465218 -0.441220 0.543609 0.549608 -0.529631 -0.429949 -0.449624 -0.377731 -0.347202 0.536098 -0.240757 -0.233928 -0.254582 -0.263728 -0.523027 -0.355395 -0.258348 -0.250759 -0.165190 -0.245067 -0.232056 0.213345 0.263224 0.225217 0.218002 0.228280 0.211489 0.211292 0.238625 0.225586 0.235875 0.217916 0.218469 0.261981 0.209476 0.227774 0.238784 0.223078 0.222547 0.226560 0.219485 0.218786 0.220534 0.218240 0.264618 0.224688 0.223083 0.249800 0.234093 0.237246</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">I N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.058426 -0.007165 -0.054943 0.105717 0.050492 0.077304 -0.045259 -0.049761 -0.031766 -0.011427 -0.222751 0.543609 0.549608 -0.092381 -0.191165 -0.226546 -0.155184 -0.120642 0.536098 -0.021272 -0.015142 -0.034048 -0.045487 -0.523027 -0.090777 -0.033660 -0.027676 0.084610 -0.010974 0.005190</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.44957912e-01 3.83404670e-02 -4.93938298e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35744132e+02 -1.12524211e+01 3.47842520e+02 -2.14067282e+01 3.84090766e+00 2.56108609e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1343 -5.5528 -3.2224 -0.0003 0.0004 0.0005 5.6419 15.0939 17.1187</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">-4.9362 14.9197 16.9261 29.8931 35.3183 46.8878 48.3987 58.5719 68.9157 90.9188 101.5410 124.6465 159.8377 175.8321 193.0057 206.6029 213.8112 235.0760 243.4046 255.2949 265.1241 275.5493 287.6289 311.2631 372.4787 394.0182 402.5464 405.9456 419.0077 437.0925 456.8182 473.2484 491.6424 509.8331 531.2693 562.5928 589.3876 598.0500 605.3053 612.7780 616.6564 630.8148 638.1771 653.0267 671.8457 697.5551 706.0355 725.8329 749.4506 752.6292 761.0150 769.4519 786.8291 801.5868 811.9747 822.1052 837.4905 842.2445 848.1799 854.4228 867.8648 874.8605 881.8073 906.7078 916.2235 930.0235 949.1415 955.0449 965.4334 970.2097 973.2207 975.7659 986.4414 987.7277 988.8705 990.1634 991.0990 992.2707 1014.1922 1026.3793 1027.2348 1029.8761 1040.2416 1050.9244 1062.6270 1071.9357 1077.1646 1082.1987 1097.6825 1109.6023 1121.9740 1127.8907 1168.7123 1169.9200 1173.4682 1175.5618 1183.7532 1187.2837 1188.7896 1190.9171 1195.5994 1197.8962 1206.1045 1213.9030 1229.3132 1242.1554 1252.5605 1258.7254 1283.6689 1291.8550 1305.2915 1306.3708 1306.9577 1310.5119 1325.0446 1332.0810 1333.5224 1337.2943 1342.6682 1367.4930 1374.4818 1380.3142 1382.3519 1387.0856 1417.0925 1438.1096 1439.3471 1442.5321 1454.7565 1463.8525 1472.3066 1476.2638 1479.1493 1482.0029 1482.7989 1491.7459 1566.4437 1590.8164 1592.0636 1594.8715 1606.7733 1612.6596 2905.6869 2974.2150 2977.4391 2985.9873 2992.4632 2994.9461 2999.0309 3015.0045 3018.1688 3023.6463 3030.5246 3035.5025 3057.0082 3063.6328 3108.6013 3113.8473 3118.6574 3119.3425 3131.4293 3133.1729 3134.7508 3143.0284 3146.0233 3147.3572 3158.2994 3159.3515 3160.5731 3173.2626 3424.6578</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">6.9456 7.2578 6.8223 5.3587 4.0372 3.8836 4.4435 4.3282 4.1690 4.0794 4.0512 4.1954 4.5982 4.4961 3.9788 2.8940 4.3459 3.7881 4.2508 4.1654 3.1843 4.3205 4.2886 2.1783 2.7251 2.7310 2.7824 2.8273 3.1080 3.2692 3.6807 3.5024 3.6678 3.7932 3.9914 3.6245 6.1159 5.0171 4.5408 4.5799 6.3012 4.6172 5.4351 2.0025 3.7768 1.7060 1.5701 3.4371 2.0405 2.8117 1.3243 2.4949 1.8207 2.3383 1.7226 2.6275 2.0767 1.4659 1.2551 3.0928 1.5447 2.9663 2.3746 1.5706 1.8636 2.1137 1.8214 1.4374 1.4074 1.4016 2.2342 2.1323 1.3282 1.3332 1.4573 5.0027 5.5857 5.5551 3.1124 2.3681 2.2525 2.7619 2.3268 2.5138 2.6995 1.9310 1.6633 1.7876 3.4352 1.9778 1.6411 1.9478 1.0717 1.0613 1.0697 1.4900 2.2046 1.1567 1.5575 1.1451 1.2179 1.7232 1.5020 1.9640 1.2877 1.7214 1.4766 1.3908 1.4145 1.3849 1.2971 1.2848 1.3494 1.3615 1.3446 1.2698 1.3622 1.4011 1.2981 6.6322 1.3682 2.8239 4.7789 1.7728 2.1025 2.1187 1.9586 1.2596 2.3897 1.0813 1.0882 1.0873 2.2028 1.1136 2.1978 1.0861 5.9368 5.9569 6.0847 6.7610 6.1051 6.1242 1.0687 1.0603 1.0829 1.0600 1.0618 1.0834 1.0633 1.0896 1.0832 1.0900 1.1001 1.1021 1.1054 1.1051 1.0867 1.0843 1.0868 1.0865 1.0858 1.0918 1.0925 1.0910 1.0944 1.0950 1.0961 1.1005 1.1007 1.0995 1.0735</array>
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               <property>
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               <property dictRef="cc:multipole">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
