<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216600</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.65055"
                        y3="-0.80847"
                        z3="2.73633"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.84338"
                        y3="2.25019"
                        z3="0.49096"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.15334"
                        y3="-1.61544"
                        z3="-0.64765"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.54661"
                        y3="0.42243"
                        z3="-0.10658"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7202"
                        y3="-1.3491"
                        z3="-0.48561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88503"
                        y3="0.09927"
                        z3="-0.12038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.92193"
                        y3="-2.18537"
                        z3="-0.01636"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.41717"
                        y3="-0.21988"
                        z3="-0.16564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.17815"
                        y3="0.6258"
                        z3="0.01017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77142"
                        y3="0.9614"
                        z3="0.06769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36506"
                        y3="1.98193"
                        z3="0.33138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.33705"
                        y3="-2.48341"
                        z3="-0.37094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.96567"
                        y3="2.31156"
                        z3="0.39406"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26294"
                        y3="2.81196"
                        z3="0.52208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.75825"
                        y3="1.0900"
                        z3="0.15132"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.96203"
                        y3="0.22644"
                        z3="-0.13593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.52132"
                        y3="-0.62002"
                        z3="0.8200"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.56112"
                        y3="0.33252"
                        z3="-1.39984"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66719"
                        y3="-1.36258"
                        z3="0.53933"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.70787"
                        y3="-0.41084"
                        z3="-1.69228"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.25991"
                        y3="-1.25641"
                        z3="-0.72449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.63125"
                        y3="-1.42718"
                        z3="-1.59335"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79368"
                        y3="-1.78077"
                        z3="-0.05706"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.80622"
                        y3="-3.2351"
                        z3="-0.3612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96367"
                        y3="-2.20722"
                        z3="1.09355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.99422"
                        y3="-0.19599"
                        z3="0.78854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.06522"
                        y3="0.2492"
                        z3="-0.94677"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.36971"
                        y3="2.3856"
                        z3="0.42981"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.2207"
                        y3="-2.05763"
                        z3="-0.87353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.57663"
                        y3="-2.62271"
                        z3="0.69334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.16259"
                        y3="-3.47444"
                        z3="-0.82084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1086"
                        y3="2.97512"
                        z3="0.5514"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.40819"
                        y3="3.8627"
                        z3="0.77302"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.59056"
                        y3="-0.58224"
                        z3="-0.31362"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.13423"
                        y3="1.00335"
                        z3="-2.14819"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10617"
                        y3="-2.01981"
                        z3="1.29299"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.17433"
                        y3="-0.32618"
                        z3="-2.67412"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.15721"
                        y3="-1.83328"
                        z3="-0.9506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C17H17IN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.0991699999998</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/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/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-31073.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=000216600.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000216600</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">127 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">126.9004000 15.9949146 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 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="38">5 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">2.1133 1.2119 1.4966 1.4998 1.4937 1.4346 1.4072 1.0267 1.5028 1.5374 1.114 1.1083 1.4023 1.4208 1.111 1.1109 1.5104 1.1154 1.1181 1.4061 1.4026 1.3928 1.0872 1.1021 1.0998 1.1023 1.3963 1.0953 1.09 1.5091 1.394 1.4027 1.394 1.3975 1.0919 1.3999 1.0921 1.3987 1.0903 1.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.3166 110.6483 109.9836 126.1977 115.5595 117.6653 111.3667 108.5399 111.9061 109.1339 108.8783 106.8832 119.0552 122.0739 118.8553 107.8946 108.3364 113.4543 109.744 110.1824 107.1841 114.4619 112.698 105.5331 108.2303 108.7769 106.7871 122.3709 120.3955 117.2291 118.4276 121.1423 120.4216 120.0552 120.1069 119.8378 109.0509 115.1834 108.7481 108.3953 106.7443 108.3961 119.6687 120.548 119.7831 120.5997 120.0354 119.3649 124.4724 123.0347 112.3633 122.4802 117.9643 119.5028 120.709 118.2799 121.0112 119.9188 119.8029 120.2758 119.3012 120.8005 119.8979 120.0412 119.8805 120.0775 120.2244 119.7007 120.0745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-64.4586 176.7912 57.905 172.9203 54.1701 -64.716 38.7411 -85.51 158.3105 161.7439 37.4928 -78.6867 -178.2074 59.6995 -62.1621 58.3981 -63.695 174.4434 -174.0214 7.0292 -2.9912 178.0594 -4.2498 179.7915 -175.1119 8.9294 -27.527 153.9269 92.6346 -85.9115 -149.654 31.7998 58.2213 176.0693 -66.1323 -61.5891 56.2589 174.0573 -177.9177 -60.0698 57.7287 1.7353 -179.0518 -179.6712 -0.4583 0.3501 179.3073 -178.1988 0.7584 -6.9105 173.853 119.6854 -59.5511 -124.647 56.1165 0.0033 179.8978 179.2557 -0.8498 178.3285 -1.8148 -0.6 179.2567 0.1644 -179.8778 -179.7303 0.2274 0.1348 -179.8232 -179.723 0.319 95.5349 -81.8089 -88.4391 94.2171 2.6765 -177.2877 179.9808 0.0166 177.5993 -1.8261 0.1739 -179.2515 179.8531 -0.362 -0.1819 179.603 -0.1974 -179.8603 179.2252 -0.4377 0.1576 179.9168 -179.6292 0.13 0.0309 -179.7274 179.6931 -0.0652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12720 NPrTT= 64380 LenC2= 11097 LenP2D= 35403.</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= 245 RedAO= T EigKep= 4.26D-04 NBF= 245</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245</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 11 out of a maximum of 218</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="108">0.00282 0.00380 0.00454 0.00798 0.01101 0.01187 0.01305 0.01456 0.01550 0.01629 0.01654 0.01853 0.01962 0.01992 0.02072 0.02086 0.02092 0.02097 0.02108 0.02113 0.02117 0.02128 0.02135 0.02161 0.02301 0.02793 0.03239 0.04429 0.04656 0.04787 0.05472 0.06013 0.06625 0.06844 0.07272 0.08397 0.08871 0.09246 0.09958 0.10085 0.11921 0.14003 0.15469 0.15571 0.15857 0.15987 0.15992 0.15998 0.16000 0.16000 0.16002 0.16010 0.16041 0.16105 0.17431 0.19748 0.21978 0.22047 0.22221 0.22650 0.23409 0.23797 0.23853 0.24453 0.24790 0.24829 0.25094 0.27959 0.28846 0.30295 0.31025 0.31493 0.31763 0.31975 0.32134 0.32235 0.32441 0.32505 0.32722 0.32945 0.33007 0.33434 0.33507 0.33821 0.34267 0.34574 0.34590 0.34766 0.34790 0.34818 0.35141 0.39011 0.40465 0.40734 0.41683 0.42233 0.43219 0.43333 0.43653 0.44616 0.45440 0.45698 0.45873 0.46367 0.47202 0.50871 0.57379 0.83291</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07439235D-06.</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">0.00243871 0.00000361 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000281 0.00000210 0.00000210</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">4.10366 2.39715 2.79173 2.79254 2.78593 2.69711 2.62647 1.93163 2.88375 2.91036 2.09639 2.09851 2.67590 2.70811 2.08843 2.12097 2.88000 2.12664 2.09109 2.67708 2.67954 2.66128 2.07271 2.08813 2.11742 2.08696 2.66504 2.06096 2.07000 2.87125 2.68186 2.69046 2.67340 2.65970 2.06898 2.66895 2.06651 2.67115 2.06874 2.06959 1.93163 1.97508 1.95123 2.25007 2.01760 2.01546 1.95907 1.91372 1.93960 1.89389 1.87748 1.87758 2.09426 2.11532 2.07342 1.92008 1.89674 1.94720 1.91317 1.91249 1.87338 1.97278 1.93577 1.89332 1.89260 1.90647 1.85939 2.11528 2.09752 2.07032 2.04922 2.12492 2.10902 2.10086 2.08484 2.09746 1.91380 1.97730 1.91527 1.88280 1.88447 1.88769 2.08037 2.08463 2.11815 2.10479 2.09713 2.08120 2.17761 2.09818 2.00486 2.21986 2.00772 2.05463 2.14309 2.02261 2.11510 2.12246 2.04978 2.11088 2.09181 2.09630 2.09496 2.08798 2.09387 2.10132 2.09366 2.08309 2.10627 -1.16600 3.02249 0.96034 2.91144 0.81674 -1.24540 0.86907 -1.26073 2.98610 3.08803 0.95823 -1.07813 -3.07545 1.10337 -1.00830 1.01244 -1.09192 3.07959 3.11710 -0.01723 -0.03539 3.11347 -0.06976 -3.13477 3.08272 0.01770 -0.28099 2.88203 1.82532 -1.29484 -2.38439 0.77863 0.84561 2.93032 -1.30125 -1.27211 0.81260 2.86421 2.98458 -1.21390 0.83772 0.00651 3.13539 3.12719 -0.02711 0.01453 -3.13425 -3.10588 0.02851 -0.29277 2.86134 1.86106 -1.26802 -2.40235 0.75176 0.00754 -3.14091 3.13675 -0.01170 3.12412 -0.00838 -0.00996 3.14073 0.01157 3.14044 -3.12311 0.00576 -0.01024 -3.13922 3.12208 -0.00691 2.28389 -0.80876 -0.93049 2.26004 -0.05982 -3.12407 3.03168 -0.03258 3.13549 0.00566 0.03794 -3.09189 -3.06590 0.05978 0.00343 3.12912 -0.01385 3.13426 3.11557 -0.01950 0.02174 -3.13980 -3.10395 0.01769 -0.01661 -3.13799 3.11844 -0.00294</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">-0.00006 0.00024 -0.00008 -0.00016 -0.00016 0.00011 -0.00020 0.00005 -0.00004 0.00010 -0.00001 0.00001 -0.00008 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00007 -0.00002 0.00002 -0.00007 -0.00001 -0.00008 0.00002 -0.00002 -0.00025 -0.00006 -0.00011 -0.00012 -0.00007 -0.00001 -0.00004 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00023 0.00024 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="208">0.00021 0.00048 -0.00015 -0.00046 -0.00006 -0.00020 -0.00034 0.00010 -0.00009 0.00010 -0.00006 0.00001 -0.00010 -0.00026 0.00003 -0.00001 -0.00008 0.00018 0.00001 -0.00007 0.00002 -0.00016 -0.00006 -0.00007 0.00010 -0.00010 -0.00014 0.00001 -0.00005 -0.00014 -0.00007 -0.00011 -0.00021 -0.00021 0.00001 -0.00017 -0.00005 -0.00014 -0.00007 -0.00003 0.00014 0.00046 0.00018 0.00046 -0.00005 -0.00041 -0.00045 0.00029 -0.00008 -0.00003 0.00007 0.00023 -0.00005 0.00003 0.00002 -0.00027 0.00020 0.00018 0.00005 -0.00015 -0.00001 -0.00024 0.00038 -0.00003 -0.00019 -0.00001 0.00011 0.00024 -0.00010 -0.00014 -0.00018 0.00011 0.00007 0.00010 -0.00009 -0.00001 -0.00003 0.00020 0.00018 -0.00029 0.00014 -0.00020 -0.00007 -0.00017 0.00024 -0.00003 0.00002 0.00001 0.00018 -0.00028 0.00015 -0.00065 0.00067 -0.00006 -0.00044 0.00032 0.00013 -0.00005 0.00008 -0.00002 -0.00012 -0.00010 0.00022 0.00006 -0.00005 -0.00002 0.00005 -0.00006 0.00002 -0.00076 -0.00079 -0.00101 -0.00151 -0.00154 -0.00176 -0.00035 -0.00021 -0.00054 0.00055 0.00068 0.00035 0.00022 0.00048 0.00048 -0.00052 -0.00026 -0.00026 0.00013 0.00008 -0.00005 -0.00010 0.00049 -0.00041 0.00067 -0.00023 -0.00079 -0.00095 -0.00092 -0.00107 -0.00050 -0.00066 0.00105 0.00117 0.00110 0.00099 0.00111 0.00104 0.00070 0.00082 0.00075 -0.00012 -0.00034 0.00003 -0.00019 0.00050 0.00055 0.00035 0.00040 0.00078 0.00100 0.00097 0.00118 0.00099 0.00121 -0.00005 0.00006 -0.00026 -0.00015 -0.00031 -0.00001 -0.00037 -0.00006 0.00009 0.00014 -0.00002 0.00003 0.00012 0.00007 -0.00019 -0.00024 -0.00406 -0.00327 -0.00318 -0.00239 0.00136 0.00124 0.00058 0.00045 -0.00083 -0.00101 -0.00008 -0.00027 -0.00047 -0.00053 -0.00038 -0.00044 -0.00037 -0.00020 -0.00018 -0.00001 -0.00008 -0.00012 -0.00001 -0.00005 0.00045 0.00049 0.00028 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">-0.00031 0.00024 -0.00024 -0.00030 -0.00049 0.00035 -0.00039 0.00006 0.00004 0.00034 -0.00003 0.00005 -0.00002 0.00009 -0.00005 -0.00017 0.00010 -0.00009 0.00013 -0.00003 0.00005 -0.00003 -0.00001 0.00010 -0.00021 0.00001 -0.00007 0.00003 -0.00002 -0.00076 -0.00002 -0.00008 -0.00008 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00042 0.00049 0.00070 -0.00018 -0.00034 0.00053 0.00003 -0.00006 0.00009 0.00012 -0.00013 -0.00004 -0.00003 0.00010 -0.00006 -0.00011 -0.00020 0.00043 0.00008 -0.00004 -0.00019 0.00012 0.00032 0.00009 -0.00016 -0.00004 -0.00036 0.00002 0.00004 -0.00006 0.00030 -0.00028 -0.00002 0.00004 0.00000 -0.00004 -0.00012 0.00039 -0.00031 0.00003 0.00004 -0.00004 0.00006 -0.00020 0.00014 -0.00005 -0.00009 0.00014 -0.00019 -0.00097 0.00112 0.00056 -0.00042 -0.00017 0.00024 -0.00048 0.00025 0.00000 -0.00004 0.00004 -0.00012 0.00004 0.00008 0.00014 -0.00002 -0.00012 -0.00010 0.00015 -0.00005 0.00033 0.00041 0.00051 -0.00132 -0.00124 -0.00115 -0.00065 -0.00077 -0.00057 0.00087 0.00075 0.00095 0.00229 0.00207 0.00207 0.00076 0.00055 0.00055 -0.00271 -0.00174 -0.00236 -0.00139 -0.00024 0.00039 -0.00058 0.00005 -0.00005 -0.00041 0.00008 -0.00029 0.00004 -0.00033 -0.00002 -0.00028 -0.00047 -0.00004 -0.00030 -0.00049 0.00002 -0.00024 -0.00043 -0.00041 -0.00025 -0.00005 0.00011 0.00061 -0.00035 0.00024 -0.00072 0.00088 0.00072 0.00125 0.00109 0.00072 0.00056 0.00047 -0.00018 0.00062 -0.00002 -0.00026 -0.00015 0.00074 0.00085 -0.00044 -0.00029 0.00021 0.00036 -0.00016 -0.00031 -0.00027 -0.00042 0.00345 0.00416 0.00289 0.00360 0.00117 0.00092 0.00044 0.00019 -0.00075 -0.00031 -0.00014 0.00031 -0.00044 -0.00025 -0.00018 0.00002 0.00007 -0.00003 -0.00039 -0.00049 0.00010 0.00006 -0.00008 -0.00013 -0.00005 -0.00001 0.00004 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">-0.00010 0.00072 -0.00040 -0.00076 -0.00055 0.00014 -0.00073 0.00015 -0.00004 0.00043 -0.00009 0.00005 -0.00012 -0.00017 -0.00001 -0.00018 0.00002 0.00008 0.00013 -0.00010 0.00007 -0.00019 -0.00007 0.00003 -0.00011 -0.00008 -0.00021 0.00004 -0.00007 -0.00089 -0.00010 -0.00019 -0.00029 -0.00024 -0.00002 -0.00014 -0.00004 -0.00015 -0.00004 -0.00006 0.00056 0.00096 0.00089 0.00028 -0.00040 0.00012 -0.00042 0.00023 0.00001 0.00009 -0.00007 0.00018 -0.00008 0.00013 -0.00004 -0.00038 0.00001 0.00061 0.00014 -0.00019 -0.00019 -0.00013 0.00069 0.00005 -0.00034 -0.00005 -0.00024 0.00026 -0.00005 -0.00020 0.00011 -0.00016 0.00004 0.00014 -0.00010 -0.00005 -0.00015 0.00058 -0.00013 -0.00026 0.00018 -0.00024 -0.00001 -0.00037 0.00038 -0.00007 -0.00007 0.00015 -0.00001 -0.00124 0.00128 -0.00008 0.00025 -0.00023 -0.00020 -0.00016 0.00038 -0.00006 0.00004 0.00002 -0.00024 -0.00007 0.00030 0.00020 -0.00007 -0.00013 -0.00005 0.00009 -0.00004 -0.00042 -0.00037 -0.00051 -0.00283 -0.00278 -0.00291 -0.00100 -0.00097 -0.00110 0.00141 0.00143 0.00130 0.00250 0.00254 0.00255 0.00024 0.00029 0.00029 -0.00258 -0.00166 -0.00241 -0.00150 0.00026 -0.00002 0.00010 -0.00018 -0.00083 -0.00136 -0.00084 -0.00136 -0.00046 -0.00099 0.00102 0.00089 0.00063 0.00094 0.00081 0.00055 0.00071 0.00058 0.00032 -0.00053 -0.00059 -0.00002 -0.00008 0.00111 0.00020 0.00059 -0.00032 0.00166 0.00172 0.00222 0.00227 0.00171 0.00177 0.00041 -0.00012 0.00036 -0.00017 -0.00057 -0.00016 0.00038 0.00078 -0.00035 -0.00015 0.00018 0.00038 -0.00004 -0.00024 -0.00046 -0.00066 -0.00061 0.00089 -0.00030 0.00120 0.00254 0.00216 0.00101 0.00064 -0.00157 -0.00131 -0.00022 0.00004 -0.00090 -0.00077 -0.00055 -0.00043 -0.00030 -0.00022 -0.00057 -0.00049 0.00002 -0.00007 -0.00010 -0.00019 0.00039 0.00048 0.00032 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">4.10356 2.39788 2.79133 2.79178 2.78538 2.69726 2.62574 1.93178 2.88371 2.91079 2.09630 2.09856 2.67578 2.70794 2.08842 2.12078 2.88002 2.12672 2.09122 2.67697 2.67961 2.66109 2.07264 2.08816 2.11731 2.08688 2.66483 2.06101 2.06993 2.87036 2.68176 2.69026 2.67311 2.65946 2.06895 2.66881 2.06646 2.67100 2.06870 2.06953 1.93219 1.97604 1.95212 2.25035 2.01721 2.01558 1.95865 1.91394 1.93961 1.89398 1.87741 1.87776 2.09418 2.11545 2.07337 1.91971 1.89675 1.94781 1.91330 1.91230 1.87319 1.97265 1.93646 1.89337 1.89226 1.90642 1.85915 2.11554 2.09746 2.07011 2.04933 2.12476 2.10907 2.10101 2.08474 2.09741 1.91365 1.97789 1.91514 1.88254 1.88465 1.88746 2.08036 2.08426 2.11853 2.10472 2.09706 2.08135 2.17760 2.09694 2.00614 2.21977 2.00797 2.05440 2.14288 2.02245 2.11548 2.12240 2.04982 2.11090 2.09158 2.09623 2.09527 2.08819 2.09380 2.10118 2.09361 2.08317 2.10623 -1.16643 3.02212 0.95984 2.90861 0.81397 -1.24831 0.86807 -1.26170 2.98499 3.08944 0.95966 -1.07683 -3.07295 1.10592 -1.00576 1.01269 -1.09163 3.07988 3.11452 -0.01889 -0.03780 3.11198 -0.06950 -3.13479 3.08281 0.01752 -0.28182 2.88067 1.82449 -1.29620 -2.38486 0.77764 0.84663 2.93120 -1.30062 -1.27117 0.81341 2.86476 2.98529 -1.21332 0.83804 0.00598 3.13480 3.12717 -0.02719 0.01564 -3.13405 -3.10529 0.02820 -0.29111 2.86305 1.86327 -1.26575 -2.40063 0.75353 0.00795 -3.14103 3.13711 -0.01187 3.12355 -0.00854 -0.00959 3.14151 0.01122 3.14029 -3.12293 0.00614 -0.01028 -3.13946 3.12161 -0.00757 2.28328 -0.80787 -0.93079 2.26125 -0.05728 -3.12191 3.03269 -0.03194 3.13392 0.00435 0.03772 -3.09185 -3.06680 0.05901 0.00288 3.12869 -0.01415 3.13404 3.11500 -0.02000 0.02177 -3.13986 -3.10405 0.01751 -0.01622 -3.13751 3.11876 -0.00253</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000252 0.000049 0.009183 0.002439</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">-1.649024e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">2.1716 1.2685 1.4773 1.4777 1.4742 1.4273 1.3899 1.0222 1.526 1.5401 1.1094 1.1105 1.416 1.4331 1.1052 1.1224 1.524 1.1254 1.1066 1.4166 1.418 1.4083 1.0968 1.105 1.1205 1.1044 1.4103 1.0906 1.0954 1.5194 1.4192 1.4237 1.4147 1.4075 1.0949 1.4123 1.0935 1.4135 1.0947 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.6744 113.1637 111.7974 128.9197 115.6002 115.4774 112.2466 109.6479 111.1311 108.512 107.5717 107.5773 119.992 121.1989 118.798 110.0126 108.6751 111.5661 109.6164 109.5773 107.3366 113.0319 110.9112 108.4792 108.4379 109.2326 106.5352 121.1968 120.1788 118.6205 117.4114 121.7491 120.8381 120.3707 119.4526 120.1756 109.6524 113.2912 109.7369 107.8765 107.9724 108.1569 119.1964 119.4404 121.3611 120.5956 120.1565 119.2439 124.7681 120.2169 114.8702 127.1884 115.0341 117.7215 122.7898 115.8869 121.1863 121.6079 117.444 120.9446 119.8521 120.1089 120.0326 119.6327 119.9697 120.3965 119.9579 119.352 120.6801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-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 =    0.0001|-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 =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-66.8071 173.1759 55.0237 166.813 46.7959 -71.3563 49.794 -72.2346 171.0907 176.9309 54.9023 -61.7724 -176.2103 63.2187 -57.7716 58.0086 -62.5624 176.4474 178.5967 -0.987 -2.0274 178.3889 -3.9969 -179.6094 176.6266 1.0142 -16.0993 165.1284 104.5834 -74.1889 -136.6157 44.612 48.4498 167.8947 -74.5563 -72.8866 46.5583 164.1073 171.0038 -69.5513 47.9977 0.373 179.6449 179.1747 -1.5535 0.8327 -179.5796 -177.9539 1.6338 -16.7744 163.9426 106.6308 -72.6521 -137.6443 43.0728 0.4322 -179.9608 179.7226 -0.6703 178.9988 -0.4799 -0.5708 179.9505 0.6629 179.9339 -178.9413 0.3298 -0.5865 -179.8642 178.8817 -0.3959 130.8572 -46.3385 -53.3134 129.491 -3.4272 -178.9962 173.7023 -1.8666 179.6503 0.3244 2.1739 -177.1521 -175.6633 3.4252 0.1967 179.2852 -0.7935 179.5799 178.5091 -1.1175 1.2458 -179.897 -177.8434 1.0138 -0.9517 -179.7935 178.6733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.650546"
                                 y3="-0.808474"
                                 z3="2.736328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.843377"
                                 y3="2.250194"
                                 z3="0.490964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.15334"
                                 y3="-1.615443"
                                 z3="-0.647649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.546614"
                                 y3="0.422429"
                                 z3="-0.106578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.720201"
                                 y3="-1.349104"
                                 z3="-0.485609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.88503"
                                 y3="0.099271"
                                 z3="-0.120382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.921925"
                                 y3="-2.18537"
                                 z3="-0.016362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.417171"
                                 y3="-0.219879"
                                 z3="-0.16564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.17815"
                                 y3="0.6258"
                                 z3="0.01017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.771419"
                                 y3="0.961399"
                                 z3="0.067691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.365057"
                                 y3="1.981929"
                                 z3="0.331376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.337048"
                                 y3="-2.483408"
                                 z3="-0.370937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.965666"
                                 y3="2.311558"
                                 z3="0.394061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.262937"
                                 y3="2.811955"
                                 z3="0.522078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.758248"
                                 y3="1.0900"
                                 z3="0.151315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.962026"
                                 y3="0.226443"
                                 z3="-0.13593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.521315"
                                 y3="-0.620023"
                                 z3="0.8200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.561116"
                                 y3="0.332518"
                                 z3="-1.399839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.667188"
                                 y3="-1.362578"
                                 z3="0.53933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.707869"
                                 y3="-0.410839"
                                 z3="-1.692283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.259911"
                                 y3="-1.256408"
                                 z3="-0.724493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.631249"
                                 y3="-1.427183"
                                 z3="-1.593349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.793679"
                                 y3="-1.780769"
                                 z3="-0.057063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.806224"
                                 y3="-3.235095"
                                 z3="-0.361197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.963666"
                                 y3="-2.207221"
                                 z3="1.093547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.994217"
                                 y3="-0.195985"
                                 z3="0.788542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.065221"
                                 y3="0.249198"
                                 z3="-0.946771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.369711"
                                 y3="2.385604"
                                 z3="0.429806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.220698"
                                 y3="-2.057632"
                                 z3="-0.873527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.576628"
                                 y3="-2.622713"
                                 z3="0.693344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.162591"
                                 y3="-3.474436"
                                 z3="-0.820838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.108599"
                                 y3="2.975124"
                                 z3="0.551403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.408189"
                                 y3="3.862702"
                                 z3="0.773022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.590564"
                                 y3="-0.582235"
                                 z3="-0.313615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.134226"
                                 y3="1.003346"
                                 z3="-2.148185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.106174"
                                 y3="-2.019809"
                                 z3="1.292989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.174334"
                                 y3="-0.326183"
                                 z3="-2.674122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.157206"
                                 y3="-1.833282"
                                 z3="-0.950597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H17IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.0991699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3608617 0.1145808 0.1101945</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="245">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="245">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="245">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="245">1.03604 0.96521 1.01048 1.06475 0.76749 0.74522 0.83344 0.37863 0.02914 0.03212 0.01685 1.13243 0.85923 0.97284 0.84126 1.32259 1.06972 1.02211 0.41922 0.19391 0.34603 1.15953 0.83074 0.84108 0.76789 0.89451 0.88316 1.19370 0.06292 0.05647 0.39764 1.15918 0.83105 0.82449 0.75979 0.96487 0.99915 1.14181 0.09938 0.21166 0.46797 1.17422 0.81412 0.72068 0.66494 0.89405 0.87480 0.92277 0.14838 0.10047 0.20726 1.17427 0.81377 0.74596 0.41175 0.91805 0.89521 0.81028 -0.01614 -0.03225 0.20410 1.17435 0.81419 0.73057 0.64273 0.80989 0.90480 0.90830 0.03286 0.17098 0.21745 1.17431 0.81411 0.72891 0.67251 0.90872 0.80970 0.92648 0.15799 0.08597 0.21298 1.17433 0.81384 0.75432 0.39652 0.90743 0.91934 0.78403 -0.17265 -0.09585 0.19446 1.17435 0.81389 0.76070 0.33998 0.82094 0.93787 0.82710 -0.07361 -0.10717 0.18645 1.17432 0.81404 0.74867 0.53953 0.94066 0.91403 0.78914 0.20287 0.03895 0.24200 1.17429 0.81430 0.73588 0.68370 0.84943 0.89413 0.93732 0.14530 0.18083 0.22129 1.17430 0.81403 0.74949 0.55658 0.96052 0.90731 0.77892 0.08002 0.11169 0.23310 1.17437 0.81406 0.75238 0.53462 0.92491 0.93543 0.76605 -0.03279 0.15142 0.23845 1.17443 0.81391 0.78499 0.27765 0.88663 0.87484 0.76571 0.10824 0.08086 0.16167 1.17429 0.81380 0.75388 0.41214 0.88520 0.84086 0.90421 0.05506 0.02525 -0.21379 1.17446 0.81383 0.73907 0.74420 0.87864 0.87308 0.80625 0.19045 0.23071 0.08495 1.17438 0.81399 0.75609 0.53198 0.87173 0.84427 0.90569 0.10920 0.21098 0.12890 1.17438 0.81405 0.75775 0.49873 0.86294 0.84194 0.92078 0.04999 0.18596 0.06300 1.17438 0.81414 0.75644 0.50707 0.86896 0.82708 0.92540 0.08568 0.11707 0.14784 1.17440 0.81413 0.75856 0.51282 0.88470 0.83545 0.89639 0.18405 0.16638 -0.00360 0.50601 0.24468 0.51677 0.29782 0.51437 0.26668 0.51349 0.28497 0.51100 0.28936 0.50987 0.24880 0.52086 0.24152 0.51435 0.25705 0.51559 0.28411 0.51434 0.25305 0.50429 0.19027 0.51901 0.25055 0.49256 0.18565 0.51495 0.22423 0.51441 0.23057 0.51707 0.24232 0.51672 0.24123</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7049 -3.8214 -1.4717</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.1178 -137.2542 -138.1299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.8044 -12.3802 -3.1602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7161 -6.4202 -7.2959 -8.8044 -12.3802 -3.1602</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.7071 33.3280 -118.2672 -58.3588 -40.2338 -64.5248 -4.8103 12.6173 -37.6452 -6.3141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8197.0378 -1904.4022 -1326.1304 -223.5974 -511.5208 -5.9337 36.0314 -366.6170 -25.0594 -1744.5124 -1735.8343 -580.8989 -21.6683 -120.9390 7.4946</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="2.115108"
                                 y3="-1.530817"
                                 z3="2.257807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.888779"
                                 y3="2.386562"
                                 z3="-0.065286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.123083"
                                 y3="-1.618721"
                                 z3="-0.497218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.513653"
                                 y3="0.473284"
                                 z3="-0.074838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.687188"
                                 y3="-1.384422"
                                 z3="-0.146275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.903043"
                                 y3="0.118032"
                                 z3="0.011077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.951911"
                                 y3="-2.194121"
                                 z3="0.195417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.434547"
                                 y3="-0.274973"
                                 z3="0.032947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.216974"
                                 y3="0.639749"
                                 z3="0.091807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.795661"
                                 y3="1.026643"
                                 z3="0.053764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.421777"
                                 y3="2.033068"
                                 z3="0.245459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.302441"
                                 y3="-2.503033"
                                 z3="-0.474571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.004658"
                                 y3="2.420481"
                                 z3="0.209096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.322865"
                                 y3="2.911412"
                                 z3="0.310078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.740002"
                                 y3="1.127102"
                                 z3="-0.093013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.946483"
                                 y3="0.217992"
                                 z3="-0.255801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.277525"
                                 y3="-0.916926"
                                 z3="0.529337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.856857"
                                 y3="0.602753"
                                 z3="-1.280586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.451459"
                                 y3="-1.665028"
                                 z3="0.277131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.024755"
                                 y3="-0.136674"
                                 z3="-1.545514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.318227"
                                 y3="-1.281348"
                                 z3="-0.769878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.395245"
                                 y3="-1.61181"
                                 z3="-1.192099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.870606"
                                 y3="-1.743011"
                                 z3="0.515373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.823443"
                                 y3="-3.240463"
                                 z3="-0.136278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.098112"
                                 y3="-2.211546"
                                 z3="1.308085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.878632"
                                 y3="-0.343265"
                                 z3="1.064729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.206215"
                                 y3="0.186389"
                                 z3="-0.612143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.44461"
                                 y3="2.424241"
                                 z3="0.307351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.119093"
                                 y3="-2.048545"
                                 z3="-1.064085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.690787"
                                 y3="-2.697272"
                                 z3="0.558364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.049257"
                                 y3="-3.474237"
                                 z3="-0.935329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.145276"
                                 y3="3.091288"
                                 z3="0.239466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.485303"
                                 y3="3.988276"
                                 z3="0.427843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.556869"
                                 y3="-0.544727"
                                 z3="-0.15622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.620948"
                                 y3="1.506443"
                                 z3="-1.851898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.695477"
                                 y3="-2.529675"
                                 z3="0.900579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.702784"
                                 y3="0.179656"
                                 z3="-2.344667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.2239"
                                 y3="-1.867359"
                                 z3="-0.959009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H17IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.0991699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.560027 0.000000 6.820038 7.236804 0.000000 3.467321 2.356203 5.104332 0.000000 4.500944 5.197540 2.472173 2.880951 0.000000 4.889993 4.419272 2.864133 2.444177 1.526015 0.000000 5.510727 6.669550 1.477319 4.381578 1.540094 2.545616 0.000000 7.030301 6.861331 1.477749 5.005615 2.968329 2.561922 2.430583 0.000000 6.150937 5.398587 2.503731 3.738056 2.548371 1.416023 2.848125 1.524029 0.000000 4.457688 3.011605 4.286405 1.427251 2.578385 1.433070 3.878505 3.864729 2.452324 0.000000 6.885342 5.331372 3.791960 4.245365 3.852466 2.455372 4.253517 2.529410 1.416648 2.818888 0.000000 7.964367 8.705705 1.474248 6.545625 3.798569 4.319925 2.463595 2.444396 3.814058 5.748811 4.963019 0.000000 5.435339 2.906615 5.151563 2.485449 3.881935 2.479430 5.008646 4.365849 2.842377 1.417953 2.448240 6.571098 0.000000 6.574394 4.260787 4.941114 3.760114 4.366523 2.840531 5.145416 3.832629 2.451025 2.439345 1.408287 6.229748 1.410277 0.000000 3.568136 1.268520 6.486809 1.389871 4.249262 3.781644 5.755672 6.332988 4.984304 2.541893 5.251600 7.932180 3.049140 4.455685 0.000000 3.172971 2.420275 7.308253 2.452872 4.904145 4.857892 6.388500 7.403106 6.187642 3.841013 6.640821 8.688877 4.547372 5.944809 1.519400 0.000000 2.171563 3.632523 7.504354 3.152254 5.032235 5.308297 6.367779 7.754648 6.692772 4.538113 7.325552 8.782904 5.438559 6.787386 2.632366 1.419179 0.000000 4.483975 2.921004 8.320339 3.556347 5.997663 5.922819 7.507357 8.440565 7.205825 4.858610 7.573185 9.705066 5.399779 6.785947 2.483213 1.423729 2.433284 0.000000 3.065880 4.806242 8.609560 4.494728 6.159627 6.605284 7.422702 8.997387 8.009445 5.901462 8.698550 9.818650 6.816540 8.175350 3.909603 2.468752 1.414703 2.814759 0.000000 4.987477 4.288606 9.326217 4.783824 6.968854 7.105084 8.419687 9.591092 8.438587 6.147213 8.902767 10.648829 6.780229 8.168326 3.807425 2.471510 2.822518 1.407453 2.446747 0.000000 4.414644 5.070614 9.451270 5.161952 7.033872 7.396952 8.376165 9.837374 8.791062 6.586716 9.402337 10.694780 7.391942 8.782473 4.366059 2.852625 2.446472 2.438496 1.412348 1.413512 0.000000 4.922499 5.295423 2.814961 3.039701 1.109362 2.167452 2.165062 3.539099 3.168064 2.978777 4.411184 4.071278 4.286639 4.855569 4.305741 4.803689 5.028020 5.700587 6.028716 6.596767 6.734849 0.000000 3.463465 5.000474 3.408724 2.678896 1.110482 2.187172 2.153533 3.884526 3.370815 2.808858 4.565096 4.604214 4.176893 4.880046 3.927207 4.360093 4.229610 5.574673 5.327965 6.448477 6.337717 1.791067 0.000000 5.748375 7.339856 2.109358 4.993185 2.176250 3.485447 1.105150 3.379116 3.906781 4.728235 5.321077 2.608386 5.955967 6.188326 6.316845 6.728093 6.562292 7.791415 7.455005 8.556498 8.397998 2.409775 2.545699 0.000000 5.342568 6.920825 2.158965 4.708039 2.188607 2.921875 1.122368 2.676257 3.102152 4.166590 4.387560 2.849894 5.200577 5.276525 6.042929 6.699666 6.552193 7.936818 7.639212 8.856020 8.718828 3.083887 2.410332 1.794519 0.000000 7.193477 7.384222 2.153444 5.571544 3.568732 3.190158 2.809559 1.125367 2.161944 4.423726 2.905270 2.685825 4.835088 4.206467 6.878129 7.955578 8.193817 9.094186 9.456107 10.243686 10.402967 4.340099 4.280812 3.749663 2.592286 0.000000 8.049049 7.448406 2.108270 5.752208 3.881756 3.362146 3.376517 1.106557 2.158277 4.538992 2.707383 2.694658 4.828942 4.073076 7.028824 8.160543 8.630998 9.097222 9.873663 10.278536 10.627465 4.253629 4.877641 4.200877 3.725784 1.788783 0.000000 7.904218 6.344453 4.134761 5.341972 4.723882 3.444697 4.854889 2.713144 2.176685 3.915663 1.096828 5.062145 3.441357 2.176957 6.331847 7.733881 8.416890 8.646023 9.790969 9.982998 10.497847 5.276048 5.493884 5.908795 4.930015 2.901911 2.536433 0.000000 8.894104 9.208354 2.118996 7.164604 4.574409 4.860567 3.411536 2.680808 4.121323 6.248624 5.064581 1.104992 6.910183 6.395376 8.531887 9.379508 9.597708 10.324526 10.662200 11.316906 11.466798 4.745721 5.489504 3.625301 3.844488 2.996426 2.456120 4.968958 0.000000 8.073458 9.147903 2.176056 6.996316 4.271872 4.751049 2.808261 2.778801 4.180088 6.171258 5.255705 1.120489 6.947891 6.546898 8.382527 9.152270 9.143363 10.267882 10.198518 11.216318 11.178884 4.763824 4.913919 2.999874 2.742257 2.541131 3.149666 5.276918 1.799064 0.000000 8.080911 9.123721 2.119594 6.875270 4.036513 4.868136 2.704837 3.398635 4.619215 6.271308 5.862880 1.104371 7.239902 7.054130 8.244747 8.833242 8.832915 9.801016 9.747148 10.630022 10.598154 4.109302 4.750032 2.376422 3.230211 3.719184 3.678215 6.058208 1.787100 1.801764 0.000000 5.526924 2.174141 6.208851 2.717888 4.749554 3.461524 5.984537 5.456391 3.932833 2.172612 3.443156 7.642161 1.090615 2.186146 2.742779 4.249716 5.278766 4.951811 6.614675 6.350992 7.070260 5.072566 4.896189 6.885116 6.162891 5.906088 5.897184 4.351302 7.987716 8.022581 8.278604 0.000000 7.414374 4.684149 5.914091 4.647751 5.461912 3.935925 6.204336 4.704337 3.443965 3.430174 2.175566 7.133563 2.167520 1.095396 5.129406 6.647308 7.568454 7.389417 8.949929 8.792628 9.492026 5.930717 5.955045 7.258598 6.291912 4.989580 4.789497 2.509902 7.202325 7.415438 8.007571 2.513126 0.000000 3.037764 3.220980 4.813698 1.022173 2.396034 2.553116 3.893030 5.002277 3.963129 2.083899 4.757731 6.186099 3.371095 4.522742 2.049101 2.510361 2.830281 3.670263 4.075623 4.696664 4.856925 2.454070 1.981062 4.323644 4.275670 5.574583 5.827138 5.834763 6.903199 6.646599 6.373200 3.724269 5.490360 0.000000 5.327493 2.639508 8.460013 3.725673 6.280331 5.992731 7.815891 8.462687 7.161447 4.834065 7.367239 9.879261 5.145813 6.478965 2.602985 2.159290 3.414811 1.094855 3.909060 2.182745 3.438503 5.943150 6.028016 8.185758 8.303897 9.174475 9.011012 8.399876 10.398413 10.497094 10.040902 4.590204 6.974454 4.058473 0.000000 3.081896 5.742807 8.975003 5.239929 6.568556 7.165335 7.687158 9.444247 8.561907 6.596748 9.334754 10.092082 7.581143 8.900069 4.805630 3.456280 2.179304 3.908052 1.093548 3.437768 2.176365 6.505281 5.634581 7.623283 7.810717 9.821960 10.378287 10.413183 11.002105 10.393251 9.961054 7.447495 9.709313 4.710087 5.002099 0.000000 6.081110 4.961114 10.158489 5.671457 7.867081 7.962533 9.326875 10.422342 9.257979 6.978513 9.664446 11.480813 7.518828 8.883761 4.655238 3.458617 3.917177 2.172263 3.441294 1.094730 2.182287 7.410788 7.421990 9.448319 9.824267 11.129411 11.045721 10.725715 12.097998 12.104452 11.443057 7.025322 9.446543 5.638659 2.517385 4.345891 0.000000 5.229085 6.139044 10.360267 6.234364 7.967377 8.421998 9.253918 10.822299 9.824455 7.659973 10.473928 11.554017 8.485404 9.873926 5.460960 3.947741 3.435058 3.436242 2.170375 2.185683 1.095182 7.626993 7.247157 9.187857 9.599901 11.387915 11.618336 11.568863 12.344771 12.039557 11.387129 8.160326 10.585936 5.874442 4.353752 2.496559 2.526238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3482818 0.1283220 0.1105021</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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12720 NPrTT= 64380 LenC2= 11059 LenP2D= 35272.</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= 245 RedAO= T EigKep= 4.66D-04 NBF= 245</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245</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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38.</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">-852.681069567050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.608208556860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072861010190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.873453329405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265244772545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.896739914820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023286585415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.022160376635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125420461814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.029162374548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007001997913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030096672570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000934298022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030280752589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184080020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030297840983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017088393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300168977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002327994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300500583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300538837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300540909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300541221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300541212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.030300541260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-853.030300541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.414582080223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.024401842557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.807501866239e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=461719166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      201641 IEndB=      201641 NGot=   939524096 MDV=   485248276</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   485248276 LenY=   485187810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30135 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.77327343e-01 -1.50345796e+00 -5.79000928e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">53 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005700929 -0.001366059 0.013180554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010563220 0.070584977 0.020912322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203503 -0.005022725 0.018380171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345582 0.001634449 0.004760057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004438650 -0.008331868 -0.005078726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528943 0.000638970 0.000248510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839813 -0.000620153 -0.012837895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006035715 -0.005803381 -0.015028409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005901750 -0.000138809 0.000224716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011428287 -0.006228591 -0.002763953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004016489 0.000824645 0.000335322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005516878 0.002811813 -0.018330342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011056686 0.013873646 0.003146981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497676 0.008161939 0.002151595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015951481 -0.068701938 -0.023987441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010643703 0.007150155 -0.000528169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507865 -0.002633708 0.005404369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332170 0.003994183 -0.006942736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009871356 -0.009629051 0.005286612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534256 0.001684738 -0.011264789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008517162 -0.005523972 -0.001972330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001166275 -0.003169856 0.003122702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000816047 -0.001882498 0.001709890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001586208 0.003152862 0.000021452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259362 0.001583572 0.004608468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901380 -0.002651762 0.002239625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506366 -0.000707901 0.006016946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006486353 0.001296594 0.000403726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001955755 0.001749058 -0.000020621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041148 0.001097721 0.010747015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668703 -0.002084435 0.000114176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707513 -0.003793731 -0.000972230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114429 0.003571274 0.000794190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751687 0.005291478 -0.001161773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551332 0.001554934 -0.000816260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078547 -0.000616913 0.000962491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371335 0.000159033 -0.002938422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648107 -0.001908692 -0.000127795</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070584977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011252287</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">-853.043808494253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043960530203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152035950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043945364904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015165299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962152859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016787955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962695793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000542934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962755135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962762002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962762200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962762219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043962762207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-853.043962762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.407694329655e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.007902620447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799621069317e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=461719166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      201641 IEndB=      201641 NGot=   939524096 MDV=   485248276</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   485248276 LenY=   485187810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30135 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="245">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="245">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="245">-18.743981 -14.046892 -13.993944 -10.015020 -9.974406 -9.950604 -9.945172 -9.933624 -9.931013 -9.928485 -9.926643 -9.926251 -9.925653 -9.915748 -9.914820 -9.912434 -9.909319 -9.899781 -9.897233 -9.893068 -0.957380 -0.868790 -0.849743 -0.805679 -0.773307 -0.718302 -0.713917 -0.709035 -0.691682 -0.665055 -0.643696 -0.630111 -0.599286 -0.586383 -0.565262 -0.561423 -0.554221 -0.519922 -0.500272 -0.489324 -0.472097 -0.444550 -0.435266 -0.434444 -0.426328 -0.418843 -0.410291 -0.404787 -0.388021 -0.385417 -0.381743 -0.374403 -0.371699 -0.363700 -0.359733 -0.351368 -0.342485 -0.338374 -0.334580 -0.329144 -0.322745 -0.317342 -0.307297 -0.297267 -0.285798 -0.276964 -0.267914 -0.251492 -0.245872 -0.227938 -0.212194 -0.209365 -0.193570 -0.166889 -0.083450 -0.080320 -0.061377 -0.038891 -0.029163 0.000929 0.029625 0.035545 0.038375 0.068117 0.071767 0.075381 0.097005 0.101002 0.101555 0.109697 0.113329 0.122238 0.123563 0.125563 0.136380 0.141450 0.148391 0.152160 0.155631 0.157691 0.164194 0.165724 0.170853 0.178916 0.183954 0.189289 0.197140 0.207507 0.210528 0.216830 0.223768 0.232669 0.235984 0.244677 0.250270 0.254655 0.262484 0.263675 0.269348 0.279790 0.285264 0.289189 0.298169 0.303225 0.316108 0.318876 0.325172 0.328829 0.338272 0.341431 0.344272 0.349482 0.352121 0.353977 0.361825 0.367650 0.370193 0.372997 0.376098 0.384801 0.386938 0.396998 0.397761 0.408003 0.411491 0.417949 0.420606 0.423923 0.425235 0.427837 0.434204 0.441122 0.451347 0.458201 0.475857 0.481746 0.484408 0.495751 0.503409 0.508558 0.532600 0.544105 0.561982 0.568615 0.581816 0.594787 0.599338 0.616236 0.626812 0.632023 0.634583 0.660440 0.667833 0.683167 0.714686 0.720862 0.737672 0.748728 0.755076 0.781963 0.783380 0.809196 0.825185 0.854844 0.866847 0.891754 0.895129 0.902400 0.911309 0.919889 0.943523 0.954638 0.960036 0.979621 0.993292 0.995445 1.024715 1.026929 1.039014 1.060678 1.066059 1.087586 1.101993 1.127677 1.128716 1.133373 1.136767 1.157732 1.176504 1.198971 1.208754 1.220773 1.227384 1.245270 1.261871 1.272642 1.348269 1.375466 1.415636 1.448584 1.478857 1.492438 1.566010 1.721686 13.299308 22.274641 22.337124 22.495256 22.538854 22.541875 22.570063 22.578750 22.592636 22.613535 22.638348 22.641093 22.657047 22.676945 22.698012 22.740482 22.759317 22.811094 31.504037 31.535069 41.559498</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="245">29.117079 22.044276 22.049298 15.956462 15.957047 15.955722 15.953627 15.955044 15.955970 15.954497 15.955705 15.958047 15.956968 15.953776 15.957482 15.954017 15.956011 15.955288 15.954479 15.953917 2.445935 2.088929 1.722458 1.491877 1.572337 1.530420 1.464728 1.495206 1.598524 1.614275 0.874364 1.523462 1.638300 1.462268 1.512805 1.430475 1.502558 1.607079 1.282052 1.480901 1.191848 1.340823 1.289502 1.144229 1.331112 1.320575 1.143879 1.306205 1.220530 1.396940 1.113302 1.255938 1.304183 1.848165 1.213641 1.108055 1.367788 1.236688 1.451143 1.301289 1.336904 1.210981 1.240466 1.502719 1.501832 0.889257 1.444329 1.271432 0.699531 0.901093 1.232045 2.309082 1.516895 1.648646 1.306997 1.660161 1.393100 1.612827 1.435028 1.911418 0.529236 0.423700 0.265529 1.146748 1.211095 1.694855 1.361791 1.583707 1.406238 1.296483 1.292037 1.154846 1.269942 1.340808 1.219273 1.472423 1.208722 1.227465 1.265020 1.335774 1.322983 1.503584 1.138985 1.272010 1.491694 1.500084 1.292709 1.074156 1.312024 1.636945 1.557948 1.504310 1.353636 1.269160 1.662686 1.168298 1.518057 1.383263 1.722223 1.374283 1.693735 1.426194 1.414264 1.752695 1.628139 1.701413 1.484376 1.612511 1.471930 1.841174 1.593924 1.941968 1.620847 2.100459 1.868642 2.038362 1.462042 1.664018 1.530299 1.913324 2.061466 1.974271 1.707071 1.852703 1.613589 1.904842 2.338215 1.902680 1.876078 1.940541 2.157915 1.759573 1.906771 2.404131 1.768335 1.931263 1.753448 2.161086 1.785214 2.268601 2.426137 1.938121 2.507339 2.226720 1.957424 2.125259 3.025647 2.334937 1.811186 2.928376 2.442156 2.604274 2.434588 2.610332 2.342563 2.329890 2.295271 2.278991 2.293378 2.270749 2.028165 2.233369 2.540041 2.837384 2.446881 2.520520 2.781587 2.905673 2.768910 2.967072 2.929679 2.701477 2.954917 2.955799 2.724552 2.883493 2.693529 2.820382 2.727995 2.828334 2.670373 2.840562 2.719342 2.454605 2.601244 2.604097 2.657421 2.830939 2.572957 2.742127 2.693061 2.509280 2.978633 2.991136 2.939270 2.693415 2.922288 3.040588 3.295948 2.852442 3.165084 3.232649 3.748530 5.072264 2.917623 57.403478 57.408253 57.403841 57.399319 57.399561 57.394795 57.392073 57.405082 57.409417 57.394142 57.395782 57.384169 57.392932 57.391370 57.395274 57.381284 57.385344 80.069528 80.072640 105.844210</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.407694329655D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4608.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T05:17:09.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">I O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.120631 -0.179338 -0.087640 -0.459356 -0.521693 0.074999 -0.406111 -0.491672 0.324253 0.319513 -0.404213 -0.636453 -0.365953 -0.258895 0.071070 0.349107 -0.535660 -0.347218 -0.169506 -0.224066 -0.223286 0.249310 0.185407 0.218949 0.201541 0.199637 0.241327 0.237624 0.228603 0.200298 0.232606 0.305448 0.230436 0.321796 0.260812 0.255020 0.240614 0.242055</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.95060 -9.94517 -9.93362 -9.93101 -9.92848 -9.92664 -9.92625 -9.92565 -9.91575 -9.91482 -9.91243 -9.90932 -9.89978 -9.89723 -9.89307 -0.95738 -0.86879 -0.84974 -0.80568 -0.77331 -0.71830 -0.71392 -0.70904 -0.69168 -0.66505 -0.64370 -0.63011 -0.59929 -0.58638 -0.56526 -0.56142 -0.55422 -0.51992 -0.50027 -0.48932 -0.47210 -0.44455 -0.43527 -0.43444 -0.42633 -0.41884 -0.41029 -0.40479 -0.38802 -0.38542 -0.38174 -0.37440 -0.37170 -0.36370 -0.35973 -0.35137 -0.34249 -0.33837 -0.33458 -0.32914 -0.32274 -0.31734 -0.30730 -0.29727 -0.28580 -0.27696 -0.26791 -0.25149 -0.24587 -0.22794 -0.21219 -0.20937 -0.19357 -0.16689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08345 -0.08032 -0.06138 -0.03889 -0.02916 0.00093 0.02963 0.03555 0.03838 0.06812 0.07177 0.07538 0.09700 0.10100 0.10155 0.10970 0.11333 0.12224 0.12356 0.12556 0.13638 0.14145 0.14839 0.15216 0.15563 0.15769 0.16419 0.16572 0.17085 0.17892 0.18395 0.18929 0.19714 0.20751 0.21053 0.21683 0.22377 0.23267 0.23598 0.24468 0.25027 0.25466 0.26248 0.26367 0.26935 0.27979 0.28526 0.28919 0.29817 0.30323 0.31611 0.31888 0.32517 0.32883 0.33827 0.34143 0.34427 0.34948 0.35212 0.35398 0.36182 0.36765 0.37019 0.37300 0.37610 0.38480 0.38694 0.39700 0.39776 0.40800 0.41149 0.41795 0.42061 0.42392 0.42524 0.42784 0.43420 0.44112 0.45135 0.45820 0.47586 0.48175 0.48441 0.49575 0.50341 0.50856 0.53260 0.54410 0.56198 0.56861 0.58182 0.59479 0.59934 0.61624 0.62681 0.63202 0.63458 0.66044 0.66783 0.68317 0.71469 0.72086 0.73767 0.74873 0.75508 0.78196 0.78338 0.80920 0.82518 0.85484 0.86685 0.89175 0.89513 0.90240 0.91131 0.91989 0.94352 0.95464 0.96004 0.97962 0.99329 0.99545 1.02472 1.02693 1.03901 1.06068 1.06606 1.08759 1.10199 1.12768 1.12872 1.13337 1.13677 1.15773 1.17650 1.19897 1.20875 1.22077 1.22738 1.24527 1.26187 1.27264 1.34827 1.37547 1.41564 1.44858 1.47886 1.49244 1.56601 1.72169 13.29931 22.27464 22.33712 22.49526 22.53885 22.54188 22.57006 22.57875 22.59264 22.61353 22.63835 22.64109 22.65705 22.67695 22.69801 22.74048 22.75932 22.81109 31.50404 31.53507 41.55950</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="245">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="245">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="245">-18.74398 -14.04689 -13.99394 -10.01502 -9.97441 -9.95060 -9.94517 -9.93362 -9.93101 -9.92848 -9.92664 -9.92625 -9.92565 -9.91575 -9.91482 -9.91243 -9.90932 -9.89978 -9.89723 -9.89307 -0.95738 -0.86879 -0.84974 -0.80568 -0.77331 -0.71830 -0.71392 -0.70904 -0.69168 -0.66505 -0.64370 -0.63011 -0.59929 -0.58638 -0.56526 -0.56142 -0.55422 -0.51992 -0.50027 -0.48932 -0.47210 -0.44455 -0.43527 -0.43444 -0.42633 -0.41884 -0.41029 -0.40479 -0.38802 -0.38542 -0.38174 -0.37440 -0.37170 -0.36370 -0.35973 -0.35137 -0.34249 -0.33837 -0.33458 -0.32914 -0.32274 -0.31734 -0.30730 -0.29727 -0.28580 -0.27696 -0.26791 -0.25149 -0.24587 -0.22794 -0.21219 -0.20937 -0.19357 -0.16689 -0.08345 -0.08032 -0.06138 -0.03889 -0.02916 0.00093 0.02963 0.03555 0.03838 0.06812 0.07177 0.07538 0.09700 0.10100 0.10155 0.10970 0.11333 0.12224 0.12356 0.12556 0.13638 0.14145 0.14839 0.15216 0.15563 0.15769 0.16419 0.16572 0.17085 0.17892 0.18395 0.18929 0.19714 0.20751 0.21053 0.21683 0.22377 0.23267 0.23598 0.24468 0.25027 0.25466 0.26248 0.26367 0.26935 0.27979 0.28526 0.28919 0.29817 0.30323 0.31611 0.31888 0.32517 0.32883 0.33827 0.34143 0.34427 0.34948 0.35212 0.35398 0.36182 0.36765 0.37019 0.37300 0.37610 0.38480 0.38694 0.39700 0.39776 0.40800 0.41149 0.41795 0.42061 0.42392 0.42524 0.42784 0.43420 0.44112 0.45135 0.45820 0.47586 0.48175 0.48441 0.49575 0.50341 0.50856 0.53260 0.54410 0.56198 0.56861 0.58182 0.59479 0.59934 0.61624 0.62681 0.63202 0.63458 0.66044 0.66783 0.68317 0.71469 0.72086 0.73767 0.74873 0.75508 0.78196 0.78338 0.80920 0.82518 0.85484 0.86685 0.89175 0.89513 0.90240 0.91131 0.91989 0.94352 0.95464 0.96004 0.97962 0.99329 0.99545 1.02472 1.02693 1.03901 1.06068 1.06606 1.08759 1.10199 1.12768 1.12872 1.13337 1.13677 1.15773 1.17650 1.19897 1.20875 1.22077 1.22738 1.24527 1.26187 1.27264 1.34827 1.37547 1.41564 1.44858 1.47886 1.49244 1.56601 1.72169 13.29931 22.27464 22.33712 22.49526 22.53885 22.54188 22.57006 22.57875 22.59264 22.61353 22.63835 22.64109 22.65705 22.67695 22.69801 22.74048 22.75932 22.81109 31.50404 31.53507 41.55950</array>
                        <matrix cols="245"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="245">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="245">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="245">1.03764 0.96163 0.97190 1.03662 0.82113 0.70604 0.80132 0.49397 0.02514 0.02941 0.01607 1.13252 0.85917 0.97321 0.86947 1.31656 1.03448 1.02446 0.43346 0.21411 0.38408 1.15939 0.83090 0.83268 0.73908 0.91947 0.89925 1.19375 0.07404 0.05793 0.37173 1.15915 0.83108 0.82411 0.75211 0.97103 1.00097 1.14664 0.09698 0.19844 0.47565 1.17423 0.81412 0.71987 0.67018 0.89346 0.86659 0.92501 0.15261 0.10733 0.19402 1.17432 0.81380 0.74429 0.44554 0.91168 0.88822 0.80045 -0.02565 -0.03723 0.21903 1.17434 0.81417 0.72957 0.64578 0.81946 0.90806 0.89987 0.03364 0.16869 0.21505 1.17430 0.81411 0.72884 0.67669 0.90725 0.82012 0.91880 0.15601 0.08586 0.20880 1.17437 0.81384 0.75441 0.41675 0.90059 0.91816 0.77186 -0.18303 -0.11065 0.20595 1.17437 0.81393 0.76033 0.35294 0.81473 0.94052 0.82051 -0.08455 -0.13226 0.20244 1.17435 0.81406 0.74850 0.55410 0.93391 0.91216 0.77841 0.20212 0.04639 0.25581 1.17429 0.81431 0.73509 0.68392 0.84878 0.89223 0.93517 0.14295 0.17952 0.21689 1.17434 0.81405 0.75060 0.56404 0.95517 0.90795 0.76757 0.09318 0.11323 0.23971 1.17440 0.81410 0.75292 0.54069 0.91538 0.93835 0.75558 -0.03592 0.14004 0.24579 1.17448 0.81398 0.78411 0.28431 0.87302 0.87000 0.75577 0.11057 0.04929 0.18262 1.17435 0.81386 0.75210 0.47442 0.88714 0.85559 0.85883 0.02639 -0.08027 -0.07129 1.17455 0.81384 0.74048 0.73916 0.84819 0.87569 0.78751 0.21239 0.16364 0.14093 1.17442 0.81399 0.75802 0.55362 0.86516 0.88952 0.84491 0.06761 0.19262 0.17614 1.17441 0.81408 0.75882 0.50530 0.85940 0.88121 0.86746 -0.00063 0.18435 0.11392 1.17441 0.81415 0.75609 0.52480 0.88287 0.86255 0.86251 0.11242 0.06283 0.17249 1.17444 0.81415 0.75956 0.52238 0.88822 0.86940 0.84075 0.16689 0.10224 0.07959 0.50938 0.24734 0.51178 0.28674 0.51656 0.26279 0.51021 0.29828 0.50692 0.30226 0.51469 0.24875 0.51646 0.25095 0.51290 0.26073 0.50843 0.30418 0.51339 0.25697 0.50602 0.18600 0.51605 0.25691 0.49443 0.16608 0.51073 0.21637 0.51318 0.23421 0.51433 0.24611 0.51418 0.24563</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">I O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.099144 -0.241532 -0.078213 -0.456165 -0.517401 0.065552 -0.408632 -0.490775 0.337737 0.337049 -0.419816 -0.623152 -0.379825 -0.241323 0.101847 0.308859 -0.496372 -0.336011 -0.158314 -0.225108 -0.217618 0.243280 0.201485 0.220646 0.191514 0.190829 0.236555 0.232591 0.226366 0.187392 0.229642 0.307985 0.227033 0.339483 0.272904 0.252610 0.239564 0.240192</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">-2.33070725e-01 -1.57503485e+00 -3.37949779e-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">-0.5924 -4.0033 -0.8590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1371</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.0002 -136.6503 -140.3023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4587 -11.1817 -2.5573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9841 -6.6660 -10.3180 -7.4587 -11.1817 -2.5573</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.2738 65.7870 -79.3480 -47.0953 -20.7187 -65.8272 -0.9260 24.7651 -23.2495 -6.6801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7836.1359 -2254.8951 -1009.9834 -117.0652 -298.9519 22.1607 181.6576 -97.4289 121.4992 -1746.4477 -1646.3767 -567.8444 31.8273 -17.1747 62.8495</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">-853.0439628</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.892E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.446E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.6272338,-4.9560267,-7.6712071,-5.5453436,-8.3133532,-1.9012552</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17I1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2330707 -1.5750348 -0.3379498</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="2.11510839"
                        y3="-1.53081735"
                        z3="2.25780669">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019403 0.000001366 -0.000056987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000118690 0.000226966 -0.000005057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000103688 0.000021703 0.000152805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000316909 0.000223185 -0.000023955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000075392 0.000074930 -0.000054203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028841 0.000033321 -0.000051612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000189432 0.000017859 0.000035685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000095647 -0.000218790 -0.000052941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000053049 0.000004616 -0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000144201 -0.000047720 0.000091390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000043412 -0.000009269 0.000042294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000138226 0.000084227 0.000047994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000107915 0.000043665 0.000005738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000027883 -0.000035430 -0.000033984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000130236 -0.000642300 -0.000008394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000085067 0.000228068 -0.000054401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000102747 0.000006701 -0.000067129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019845 -0.000038752 0.000045621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000049600 0.000032544 0.000049759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000063988 -0.000021841 0.000079458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022255 0.000022001 -0.000019324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004535 0.000004066 0.000006354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003411 0.000000368 0.000012773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017983 -0.000003806 0.000019047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000056620 -0.000021492 -0.000053461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012879 0.000073229 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000041006 0.000016920 -0.000022966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024741 -0.000003797 -0.000011362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009396 0.000015884 -0.000005032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000015953 -0.000012831 -0.000080352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014643 0.000011233 0.000022849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000033476 -0.000015696 -0.000015280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012216 -0.000024850 0.000003333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000053445 -0.000049954 0.000010514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000014321 -0.000013559 -0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000009019 0.000012067 0.000007807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007541 -0.000017527 -0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009528 0.000022696 -0.000001253</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88877872"
                        y3="2.38656211"
                        z3="-0.06528558"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.1230831"
                        y3="-1.61872058"
                        z3="-0.49721834"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.51365274"
                        y3="0.47328444"
                        z3="-0.07483783"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6871884"
                        y3="-1.38442181"
                        z3="-0.14627473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90304257"
                        y3="0.11803243"
                        z3="0.01107749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95191118"
                        y3="-2.19412103"
                        z3="0.19541655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.43454676"
                        y3="-0.27497264"
                        z3="0.03294672"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.21697427"
                        y3="0.63974937"
                        z3="0.09180695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.79566066"
                        y3="1.02664308"
                        z3="0.05376374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42177742"
                        y3="2.03306841"
                        z3="0.2454585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.30244138"
                        y3="-2.50303337"
                        z3="-0.47457128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00465785"
                        y3="2.42048072"
                        z3="0.20909612"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.32286488"
                        y3="2.9114115"
                        z3="0.31007823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.74000194"
                        y3="1.12710227"
                        z3="-0.09301322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94648259"
                        y3="0.21799222"
                        z3="-0.25580128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.27752519"
                        y3="-0.91692588"
                        z3="0.5293368"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85685674"
                        y3="0.60275276"
                        z3="-1.28058609"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.45145885"
                        y3="-1.66502826"
                        z3="0.27713136"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0247546"
                        y3="-0.13667353"
                        z3="-1.54551379"/>
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                        x3="5.3182272"
                        y3="-1.28134779"
                        z3="-0.76987796"/>
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                        id="a22"
                        x3="-1.39524537"
                        y3="-1.61180996"
                        z3="-1.192099"/>
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                        id="a23"
                        x3="-0.87060609"
                        y3="-1.74301051"
                        z3="0.51537306"/>
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                        id="a24"
                        x3="-2.82344272"
                        y3="-3.24046302"
                        z3="-0.13627833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.09811188"
                        y3="-2.21154591"
                        z3="1.30808522"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87863186"
                        y3="-0.3432655"
                        z3="1.06472914"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.20621515"
                        y3="0.18638927"
                        z3="-0.61214319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.44460961"
                        y3="2.42424085"
                        z3="0.30735118"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.11909329"
                        y3="-2.04854465"
                        z3="-1.06408481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.69078675"
                        y3="-2.69727202"
                        z3="0.55836368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.049257"
                        y3="-3.47423669"
                        z3="-0.93532909"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.14527588"
                        y3="3.09128755"
                        z3="0.23946577"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.48530262"
                        y3="3.98827639"
                        z3="0.42784261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.55686868"
                        y3="-0.54472725"
                        z3="-0.15622033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.62094757"
                        y3="1.50644303"
                        z3="-1.85189848"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.69547699"
                        y3="-2.52967491"
                        z3="0.90057947"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70278409"
                        y3="0.17965584"
                        z3="-2.34466732"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2239004"
                        y3="-1.86735857"
                        z3="-0.95900863"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.0991699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216600</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17IN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.11511"
                        y3="-1.53082"
                        z3="2.25781"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88878"
                        y3="2.38656"
                        z3="-0.06529"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.12308"
                        y3="-1.61872"
                        z3="-0.49722"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.51365"
                        y3="0.47328"
                        z3="-0.07484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.68719"
                        y3="-1.38442"
                        z3="-0.14628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90304"
                        y3="0.11803"
                        z3="0.01108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95191"
                        y3="-2.19412"
                        z3="0.19542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.43455"
                        y3="-0.27497"
                        z3="0.03295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.21697"
                        y3="0.63975"
                        z3="0.09181"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.79566"
                        y3="1.02664"
                        z3="0.05376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42178"
                        y3="2.03307"
                        z3="0.24546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.30244"
                        y3="-2.50303"
                        z3="-0.47457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00466"
                        y3="2.42048"
                        z3="0.2091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.32287"
                        y3="2.91141"
                        z3="0.31008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7400"
                        y3="1.1271"
                        z3="-0.09301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94648"
                        y3="0.21799"
                        z3="-0.2558"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.27753"
                        y3="-0.91693"
                        z3="0.52934"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85686"
                        y3="0.60275"
                        z3="-1.28059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.45146"
                        y3="-1.66503"
                        z3="0.27713"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.02475"
                        y3="-0.13667"
                        z3="-1.54551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.31823"
                        y3="-1.28135"
                        z3="-0.76988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.39525"
                        y3="-1.61181"
                        z3="-1.1921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.87061"
                        y3="-1.74301"
                        z3="0.51537"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.82344"
                        y3="-3.24046"
                        z3="-0.13628"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.09811"
                        y3="-2.21155"
                        z3="1.30809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87863"
                        y3="-0.34327"
                        z3="1.06473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.20622"
                        y3="0.18639"
                        z3="-0.61214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.44461"
                        y3="2.42424"
                        z3="0.30735"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.11909"
                        y3="-2.04854"
                        z3="-1.06408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.69079"
                        y3="-2.69727"
                        z3="0.55836"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.04926"
                        y3="-3.47424"
                        z3="-0.93533"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.14528"
                        y3="3.09129"
                        z3="0.23947"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4853"
                        y3="3.98828"
                        z3="0.42784"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.55687"
                        y3="-0.54473"
                        z3="-0.15622"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.62095"
                        y3="1.50644"
                        z3="-1.8519"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.69548"
                        y3="-2.52968"
                        z3="0.90058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70278"
                        y3="0.17966"
                        z3="-2.34467"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2239"
                        y3="-1.86736"
                        z3="-0.95901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C17H17IN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.0991699999998</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/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/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-30606.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=000216600-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">000216600</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">127 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">126.9004000 15.9949146 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 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="38">5 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.000687 0.000131 0.110315 0.019167</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.561485e-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">1514.4681442600</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">245</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">567</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">245</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="2.115108"
                                 y3="-1.530817"
                                 z3="2.257807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.888779"
                                 y3="2.386562"
                                 z3="-0.065286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.123083"
                                 y3="-1.618721"
                                 z3="-0.497218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.513653"
                                 y3="0.473284"
                                 z3="-0.074838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.687188"
                                 y3="-1.384422"
                                 z3="-0.146275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.903043"
                                 y3="0.118032"
                                 z3="0.011077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.951911"
                                 y3="-2.194121"
                                 z3="0.195417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.434547"
                                 y3="-0.274973"
                                 z3="0.032947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.216974"
                                 y3="0.639749"
                                 z3="0.091807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.795661"
                                 y3="1.026643"
                                 z3="0.053764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.421777"
                                 y3="2.033068"
                                 z3="0.245459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.302441"
                                 y3="-2.503033"
                                 z3="-0.474571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.004658"
                                 y3="2.420481"
                                 z3="0.209096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.322865"
                                 y3="2.911412"
                                 z3="0.310078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.740002"
                                 y3="1.127102"
                                 z3="-0.093013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.946483"
                                 y3="0.217992"
                                 z3="-0.255801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.277525"
                                 y3="-0.916926"
                                 z3="0.529337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.856857"
                                 y3="0.602753"
                                 z3="-1.280586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.451459"
                                 y3="-1.665028"
                                 z3="0.277131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.024755"
                                 y3="-0.136674"
                                 z3="-1.545514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.318227"
                                 y3="-1.281348"
                                 z3="-0.769878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.395245"
                                 y3="-1.61181"
                                 z3="-1.192099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.870606"
                                 y3="-1.743011"
                                 z3="0.515373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.823443"
                                 y3="-3.240463"
                                 z3="-0.136278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.098112"
                                 y3="-2.211546"
                                 z3="1.308085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.878632"
                                 y3="-0.343265"
                                 z3="1.064729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.206215"
                                 y3="0.186389"
                                 z3="-0.612143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.44461"
                                 y3="2.424241"
                                 z3="0.307351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.119093"
                                 y3="-2.048545"
                                 z3="-1.064085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.690787"
                                 y3="-2.697272"
                                 z3="0.558364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.049257"
                                 y3="-3.474237"
                                 z3="-0.935329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.145276"
                                 y3="3.091288"
                                 z3="0.239466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.485303"
                                 y3="3.988276"
                                 z3="0.427843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.556869"
                                 y3="-0.544727"
                                 z3="-0.15622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.620948"
                                 y3="1.506443"
                                 z3="-1.851898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.695477"
                                 y3="-2.529675"
                                 z3="0.900579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.702784"
                                 y3="0.179656"
                                 z3="-2.344667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.2239"
                                 y3="-1.867359"
                                 z3="-0.959009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H17IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.0991699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.560027 0.000000 6.820038 7.236805 0.000000 3.467321 2.356204 5.104333 0.000000 4.500944 5.197540 2.472173 2.880951 0.000000 4.889993 4.419273 2.864132 2.444178 1.526015 0.000000 5.510726 6.669550 1.477319 4.381577 1.540094 2.545615 0.000000 7.030301 6.861332 1.477749 5.005616 2.968329 2.561922 2.430583 0.000000 6.150936 5.398588 2.503731 3.738056 2.548371 1.416023 2.848124 1.524029 0.000000 4.457688 3.011606 4.286405 1.427252 2.578385 1.433070 3.878505 3.864729 2.452324 0.000000 6.885341 5.331372 3.791960 4.245365 3.852466 2.455372 4.253517 2.529411 1.416648 2.818887 0.000000 7.964366 8.705705 1.474248 6.545624 3.798569 4.319924 2.463595 2.444395 3.814058 5.748810 4.963018 0.000000 5.435339 2.906615 5.151564 2.485450 3.881935 2.479431 5.008646 4.365849 2.842377 1.417954 2.448239 6.571098 0.000000 6.574394 4.260788 4.941115 3.760115 4.366524 2.840532 5.145417 3.832630 2.451025 2.439345 1.408287 6.229748 1.410277 0.000000 3.568136 1.268520 6.486809 1.389871 4.249261 3.781644 5.755672 6.332988 4.984304 2.541893 5.251600 7.932179 3.049140 4.455685 0.000000 3.172971 2.420275 7.308253 2.452872 4.904145 4.857892 6.388500 7.403107 6.187642 3.841014 6.640821 8.688877 4.547373 5.944809 1.519400 0.000000 2.171563 3.632523 7.504354 3.152253 5.032234 5.308297 6.367778 7.754648 6.692771 4.538114 7.325551 8.782903 5.438560 6.787386 2.632365 1.419179 0.000000 4.483975 2.921003 8.320340 3.556347 5.997663 5.922820 7.507357 8.440566 7.205825 4.858611 7.573185 9.705066 5.399779 6.785947 2.483213 1.423730 2.433284 0.000000 3.065881 4.806242 8.609560 4.494728 6.159627 6.605285 7.422702 8.997387 8.009445 5.901462 8.698549 9.818649 6.816541 8.175350 3.909603 2.468751 1.414703 2.814758 0.000000 4.987477 4.288606 9.326217 4.783825 6.968854 7.105085 8.419687 9.591093 8.438587 6.147214 8.902767 10.648829 6.780230 8.168327 3.807426 2.471510 2.822519 1.407453 2.446747 0.000000 4.414644 5.070614 9.451270 5.161952 7.033871 7.396952 8.376164 9.837374 8.791062 6.586717 9.402337 10.694780 7.391942 8.782473 4.366059 2.852624 2.446472 2.438496 1.412347 1.413512 0.000000 4.922498 5.295423 2.814961 3.039701 1.109362 2.167451 2.165063 3.539100 3.168064 2.978777 4.411184 4.071278 4.286639 4.855569 4.305741 4.803689 5.028020 5.700587 6.028716 6.596767 6.734848 0.000000 3.463465 5.000474 3.408723 2.678896 1.110482 2.187172 2.153533 3.884526 3.370815 2.808858 4.565096 4.604214 4.176894 4.880047 3.927207 4.360093 4.229610 5.574673 5.327966 6.448477 6.337717 1.791067 0.000000 5.748375 7.339856 2.109357 4.993185 2.176250 3.485447 1.105150 3.379116 3.906781 4.728235 5.321077 2.608386 5.955968 6.188326 6.316845 6.728094 6.562292 7.791416 7.455005 8.556498 8.397998 2.409776 2.545699 0.000000 5.342567 6.920826 2.158964 4.708039 2.188608 2.921875 1.122367 2.676257 3.102151 4.166590 4.387560 2.849894 5.200577 5.276526 6.042929 6.699666 6.552193 7.936819 7.639213 8.856020 8.718828 3.083887 2.410332 1.794519 0.000000 7.193477 7.384222 2.153444 5.571544 3.568733 3.190158 2.809560 1.125366 2.161944 4.423726 2.905269 2.685825 4.835088 4.206467 6.878129 7.955579 8.193816 9.094186 9.456107 10.243687 10.402967 4.340100 4.280812 3.749663 2.592286 0.000000 8.049048 7.448406 2.108271 5.752208 3.881756 3.362145 3.376517 1.106557 2.158277 4.538992 2.707383 2.694657 4.828942 4.073076 7.028824 8.160543 8.630998 9.097222 9.873663 10.278536 10.627465 4.253629 4.877641 4.200877 3.725784 1.788783 0.000000 7.904218 6.344454 4.134761 5.341973 4.723883 3.444698 4.854889 2.713145 2.176686 3.915663 1.096829 5.062144 3.441357 2.176958 6.331847 7.733882 8.416890 8.646023 9.790969 9.982999 10.497847 5.276048 5.493885 5.908795 4.930015 2.901911 2.536433 0.000000 8.894103 9.208354 2.118996 7.164604 4.574409 4.860567 3.411536 2.680808 4.121323 6.248624 5.064581 1.104992 6.910183 6.395377 8.531887 9.379509 9.597707 10.324526 10.662200 11.316907 11.466797 4.745721 5.489504 3.625300 3.844488 2.996427 2.456120 4.968958 0.000000 8.073458 9.147903 2.176056 6.996317 4.271873 4.751049 2.808262 2.778801 4.180088 6.171258 5.255705 1.120489 6.947891 6.546899 8.382527 9.152271 9.143363 10.267882 10.198518 11.216319 11.178884 4.763825 4.913920 2.999874 2.742257 2.541132 3.149666 5.276918 1.799065 0.000000 8.080911 9.123721 2.119594 6.875270 4.036513 4.868136 2.704837 3.398635 4.619215 6.271308 5.862880 1.104372 7.239903 7.054131 8.244747 8.833242 8.832915 9.801016 9.747148 10.630022 10.598154 4.109303 4.750032 2.376422 3.230211 3.719184 3.678215 6.058209 1.787100 1.801764 0.000000 5.526924 2.174142 6.208851 2.717889 4.749555 3.461525 5.984537 5.456392 3.932833 2.172612 3.443156 7.642161 1.090615 2.186146 2.742780 4.249717 5.278766 4.951811 6.614676 6.350993 7.070261 5.072567 4.896190 6.885117 6.162892 5.906088 5.897184 4.351302 7.987717 8.022582 8.278604 0.000000 7.414374 4.684150 5.914091 4.647752 5.461912 3.935925 6.204335 4.704337 3.443965 3.430174 2.175566 7.133562 2.167520 1.095395 5.129406 6.647308 7.568454 7.389417 8.949929 8.792629 9.492026 5.930717 5.955045 7.258598 6.291912 4.989579 4.789497 2.509902 7.202325 7.415438 8.007571 2.513125 0.000000 3.037764 3.220979 4.813699 1.022173 2.396034 2.553117 3.893030 5.002278 3.963129 2.083899 4.757730 6.186099 3.371095 4.522742 2.049100 2.510361 2.830281 3.670263 4.075622 4.696664 4.856925 2.454070 1.981062 4.323644 4.275671 5.574583 5.827138 5.834763 6.903199 6.646600 6.373201 3.724269 5.490360 0.000000 5.327493 2.639508 8.460013 3.725673 6.280331 5.992732 7.815891 8.462688 7.161447 4.834066 7.367239 9.879261 5.145813 6.478965 2.602986 2.159290 3.414811 1.094854 3.909059 2.182746 3.438503 5.943150 6.028016 8.185759 8.303897 9.174475 9.011012 8.399877 10.398413 10.497094 10.040903 4.590205 6.974454 4.058473 0.000000 3.081897 5.742807 8.975003 5.239929 6.568555 7.165335 7.687158 9.444247 8.561906 6.596748 9.334753 10.092082 7.581143 8.900070 4.805630 3.456280 2.179304 3.908052 1.093548 3.437768 2.176365 6.505280 5.634581 7.623283 7.810717 9.821960 10.378287 10.413184 11.002105 10.393252 9.961054 7.447495 9.709313 4.710087 5.002099 0.000000 6.081110 4.961113 10.158489 5.671457 7.867080 7.962533 9.326875 10.422342 9.257979 6.978513 9.664445 11.480813 7.518828 8.883761 4.655238 3.458616 3.917177 2.172263 3.441293 1.094730 2.182287 7.410788 7.421990 9.448320 9.824267 11.129411 11.045721 10.725715 12.097998 12.104452 11.443057 7.025322 9.446543 5.638659 2.517385 4.345890 0.000000 5.229086 6.139044 10.360267 6.234364 7.967376 8.421998 9.253917 10.822299 9.824455 7.659973 10.473928 11.554017 8.485405 9.873927 5.460960 3.947740 3.435058 3.436242 2.170375 2.185682 1.095182 7.626992 7.247157 9.187857 9.599900 11.387914 11.618336 11.568864 12.344770 12.039557 11.387128 8.160326 10.585936 5.874442 4.353751 2.496559 2.526238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17IN2O</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="-1.916804"
                                 y3="-1.587381"
                                 z3="-1.071507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.252496"
                                 y3="2.894501"
                                 z3="-0.55646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.49818"
                                 y3="-1.132915"
                                 z3="1.198812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.009681"
                                 y3="1.02897"
                                 z3="0.169419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.063022"
                                 y3="-0.836866"
                                 z3="0.892215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.364299"
                                 y3="0.44891"
                                 z3="0.127536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.241177"
                                 y3="-1.827995"
                                 z3="0.853444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.855006"
                                 y3="-0.150345"
                                 z3="0.154315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.699377"
                                 y3="0.771154"
                                 z3="-0.217206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.319146"
                                 y3="1.361225"
                                 z3="-0.23167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.982769"
                                 y3="1.960002"
                                 z3="-0.933598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.611428"
                                 y3="-2.055958"
                                 z3="1.485303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.606614"
                                 y3="2.549486"
                                 z3="-0.949994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.942338"
                                 y3="2.83515"
                                 z3="-1.300875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.185187"
                                 y3="1.744535"
                                 z3="-0.025244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.432452"
                                 y3="1.092466"
                                 z3="0.547218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.897751"
                                 y3="-0.22668"
                                 z3="0.307595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.232711"
                                 y3="1.938458"
                                 z3="1.366297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.095063"
                                 y3="-0.69911"
                                 z3="0.894654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.422454"
                                 y3="1.47849"
                                 z3="1.961163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.850279"
                                 y3="0.150825"
                                 z3="1.732499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.839334"
                                 y3="-0.596903"
                                 z3="1.951962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.175439"
                                 y3="-1.354517"
                                 z3="0.471022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.070454"
                                 y3="-2.636176"
                                 z3="1.587647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.298559"
                                 y3="-2.304484"
                                 z3="-0.161137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.211686"
                                 y3="-0.668016"
                                 z3="-0.779091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.703378"
                                 y3="0.458408"
                                 z3="0.520583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.021154"
                                 y3="2.197608"
                                 z3="-1.195007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.499755"
                                 y3="-1.479934"
                                 z3="1.801653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.904285"
                                 y3="-2.683721"
                                 z3="0.604596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.331665"
                                 y3="-2.732362"
                                 z3="2.312254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.793482"
                                 y3="3.227328"
                                 z3="-1.212273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.165571"
                                 y3="3.7540"
                                 z3="-1.853841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.113286"
                                 y3="0.138171"
                                 z3="0.659908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.89396"
                                 y3="2.969736"
                                 z3="1.509196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.443384"
                                 y3="-1.715027"
                                 z3="0.688662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.013708"
                                 y3="2.150122"
                                 z3="2.591847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.774996"
                                 y3="-0.223908"
                                 z3="2.184048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H17IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.0991699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17IN2O/c1-20-10-9-13-12(11-20)5-4-8-16(13)19-17(21)14-6-2-3-7-15(14)18/h2-8,19H,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3482817 0.1283220 0.1105021</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= 12720 NPrTT= 64380 LenC2= 11059 LenP2D= 35272.</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= 245 RedAO= T EigKep= 4.66D-04 NBF= 245</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245</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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38.</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">-852.701007151612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.104059126548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.596948025063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.673986160501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569927033953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.017467809561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343481649060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.025695176387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008227366826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.042985616743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017290440355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043906131421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000920514678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043959209655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053078234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043965709398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006499743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043968884444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003175045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043970657373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001772929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972228670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001571297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972527485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972579260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972584450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972584729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972584749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.043972584796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-853.043972585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.407696344305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.007902839968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799621088693e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=461719570.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      202045 IEndB=      202045 NGot=   939524096 MDV=   485247872</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   485247872 LenY=   485187406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30135 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523467 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="9">Keep J ints in memory in canonical form, NReq=461528965.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.03D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.47D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.89D-01 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.42D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.04D-08 2.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 6.75D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.93D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 117 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 229.86 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">307.703 -10.065 223.930 -44.237 -2.053 157.945</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">508.141 -20.669 444.115 -94.427 -4.632 286.821</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">PT3591.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T05:33:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.74399 -14.04689 -13.99394 -10.01503 -9.97439 -9.95061 -9.94517 -9.93362 -9.93101 -9.92848 -9.92664 -9.92625 -9.92565 -9.91575 -9.91482 -9.91243 -9.90932 -9.89979 -9.89724 -9.89307 -0.95738 -0.86879 -0.84974 -0.80567 -0.77331 -0.71830 -0.71392 -0.70903 -0.69168 -0.66505 -0.64369 -0.63011 -0.59929 -0.58638 -0.56526 -0.56142 -0.55422 -0.51992 -0.50027 -0.48932 -0.47209 -0.44455 -0.43527 -0.43444 -0.42633 -0.41884 -0.41029 -0.40479 -0.38802 -0.38542 -0.38174 -0.37440 -0.37170 -0.36370 -0.35973 -0.35137 -0.34249 -0.33837 -0.33458 -0.32914 -0.32275 -0.31734 -0.30730 -0.29727 -0.28580 -0.27696 -0.26791 -0.25149 -0.24586 -0.22794 -0.21219 -0.20937 -0.19357 -0.16689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08343 -0.08032 -0.06137 -0.03889 -0.02917 0.00093 0.02965 0.03558 0.03860 0.06812 0.07177 0.07539 0.09700 0.10100 0.10157 0.10972 0.11334 0.12225 0.12357 0.12557 0.13639 0.14145 0.14839 0.15216 0.15564 0.15770 0.16419 0.16572 0.17086 0.17892 0.18395 0.18930 0.19715 0.20752 0.21053 0.21683 0.22377 0.23267 0.23599 0.24469 0.25028 0.25458 0.26248 0.26366 0.26935 0.27978 0.28527 0.28918 0.29816 0.30326 0.31610 0.31888 0.32518 0.32884 0.33827 0.34141 0.34430 0.34948 0.35213 0.35399 0.36184 0.36767 0.37019 0.37300 0.37611 0.38481 0.38697 0.39702 0.39777 0.40800 0.41149 0.41794 0.42061 0.42390 0.42523 0.42783 0.43421 0.44107 0.45136 0.45819 0.47588 0.48175 0.48440 0.49574 0.50341 0.50857 0.53261 0.54411 0.56200 0.56860 0.58182 0.59477 0.59934 0.61626 0.62683 0.63202 0.63458 0.66046 0.66784 0.68317 0.71471 0.72087 0.73763 0.74872 0.75507 0.78197 0.78341 0.80923 0.82518 0.85483 0.86688 0.89173 0.89513 0.90242 0.91132 0.91989 0.94352 0.95463 0.96004 0.97962 0.99331 0.99542 1.02475 1.02692 1.03903 1.06066 1.06605 1.08762 1.10200 1.12769 1.12871 1.13343 1.13678 1.15768 1.17648 1.19897 1.20874 1.22078 1.22740 1.24525 1.26184 1.27263 1.34825 1.37547 1.41561 1.44856 1.47883 1.49243 1.56602 1.72170 13.29935 22.27465 22.33712 22.49526 22.53885 22.54188 22.57006 22.57875 22.59263 22.61353 22.63835 22.64110 22.65705 22.67694 22.69801 22.74048 22.75932 22.81109 31.50404 31.53507 41.55949</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">I O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.099060 -0.241482 -0.078328 -0.456051 -0.517377 0.065289 -0.408391 -0.490736 0.337799 0.337009 -0.419712 -0.623082 -0.379688 -0.241316 0.101685 0.308561 -0.495984 -0.336033 -0.158334 -0.225096 -0.217598 0.243295 0.201487 0.220588 0.191476 0.190804 0.236561 0.232564 0.226350 0.187369 0.229628 0.307962 0.227027 0.339455 0.272890 0.252616 0.239551 0.240184</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">I O N N 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="21">0.099060 -0.241482 -0.078328 -0.116596 -0.072595 0.065289 0.003673 -0.063370 0.337799 0.337009 -0.187148 0.020265 -0.071726 -0.014289 0.101685 0.308561 -0.495984 -0.063144 0.094281 0.014454 0.022586</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">1.54662654e-01 -1.32042990e+00 9.38952050e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07703298e+02 -1.00648952e+01 2.23929960e+02 -4.42365006e+01 -2.05305533e+00 1.57944582e+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">-5.3869 -1.8470 -0.0007 -0.0004 -0.0001 6.7348 19.0270 28.2798 42.5275</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">18.7701 28.2505 42.4474 60.0049 88.0356 92.9148 105.7074 138.0490 166.8457 196.0334 205.5742 227.9806 231.8211 252.3288 260.6066 291.0197 312.9166 323.8591 336.9605 396.9663 409.0955 436.3987 452.3879 475.7009 490.2075 521.7137 552.8091 577.2827 619.1575 627.2382 633.4663 659.9054 689.9229 719.1392 723.3496 736.9760 773.2720 795.6247 798.8113 808.5999 869.1904 877.7035 907.2635 914.1841 959.3222 967.1628 987.6468 989.8446 993.9393 994.0207 1000.1220 1039.4204 1045.7515 1073.9546 1083.2583 1111.4250 1115.0583 1121.6706 1140.9901 1175.8569 1178.4817 1188.9676 1194.0230 1217.8742 1233.5528 1244.0626 1266.1826 1269.4485 1288.6060 1295.4222 1332.9404 1347.9077 1355.4964 1375.8590 1385.2542 1409.6665 1430.5969 1439.1553 1447.3208 1451.2994 1457.1179 1463.4452 1465.2147 1479.6283 1481.0530 1521.5619 1560.5550 1588.9488 1597.0914 1604.7839 1613.7480 2794.0347 2831.0770 2856.0863 2950.1161 3002.3765 3008.9619 3020.7760 3037.7230 3079.5863 3119.5404 3138.9734 3149.8941 3151.4456 3164.8642 3176.0104 3197.6357 3527.5629</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.2480 6.2812 6.2908 5.0945 4.5495 2.9491 4.3932 4.2992 5.0567 5.5151 2.5195 3.6872 1.4336 4.1783 3.6106 3.6958 2.7441 3.6336 2.8375 4.8956 3.8102 4.2859 4.1117 3.5258 3.8387 4.5285 2.9591 4.2650 3.7570 4.1421 1.7479 3.4794 6.3180 3.2505 4.0227 2.4498 1.6632 1.4800 2.6253 4.2484 3.4831 1.7370 2.4521 1.3705 1.4252 2.6544 2.0027 2.3673 1.6781 1.4750 3.0641 2.5664 1.8892 2.1873 1.9112 1.8994 1.3961 2.2714 2.1558 1.0620 1.2894 1.2207 2.1114 1.6484 1.8569 1.8475 1.6675 1.6977 2.6111 1.5080 1.6840 1.5229 8.9902 1.9899 2.5225 2.1202 1.3078 2.1541 2.4088 1.1427 1.3065 1.5774 1.1535 1.1463 1.0573 2.2286 5.7885 6.5656 7.2847 7.6929 4.1657 1.0711 1.0699 1.0582 1.0589 1.1000 1.0851 1.0722 1.0889 1.1010 1.0880 1.0859 1.0951 1.0904 1.0952 1.1006 1.0948 1.0758</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0013 0.0030 0.0067 0.0108 0.0208 0.0150 0.0289 0.0483 0.0829 0.1249 0.0627 0.1129 0.0454 0.1567 0.1445 0.1844 0.1583 0.2245 0.1898 0.4545 0.3757 0.4809 0.4958 0.4701 0.5435 0.7262 0.5328 0.8374 0.8486 0.9601 0.4132 0.8927 1.7719 0.9904 1.2401 0.7840 0.5859 0.5520 0.9870 1.6366 1.5504 0.7884 1.1892 0.6748 0.7728 1.4629 1.1510 1.3666 0.9768 0.8587 1.8058 1.6337 1.2172 1.4864 1.3213 1.3824 1.0227 1.6837 1.6536 0.8652 1.0551 1.0167 1.7736 1.4405 1.6648 1.6847 1.5751 1.6119 2.5546 1.4910 1.7628 1.6302 9.7323 2.2194 2.8519 2.4823 1.5769 2.6287 2.9729 1.4180 1.6343 1.9904 1.4591 1.4786 1.3664 3.0400 8.3056 9.7666 10.9477 11.6728 6.3917 4.9265 5.0522 5.0859 5.4298 5.8424 5.7886 5.7647 5.9199 6.1520 6.2383 6.3037 6.4018 6.3802 6.4631 6.5409 6.5957 7.8875</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.6615 0.4795 2.2571 2.0942 2.6054 0.9466 0.7790 0.5350 1.3418 1.6720 2.0344 0.6273 0.2968 4.3357 1.2282 13.5275 5.6901 5.5292 3.2567 2.8040 0.4859 0.6645 8.3239 6.0879 4.6554 1.4788 6.9386 8.1551 8.4824 0.9854 28.5031 49.0168 5.0175 9.6273 0.5346 33.2328 44.0400 52.1945 7.4578 13.9764 15.7289 5.8857 10.7554 2.0094 0.6533 7.9165 25.0006 17.5403 5.7849 4.2415 5.6023 3.4910 10.1021 20.4523 4.2413 1.6861 2.2700 33.4502 27.2952 0.3144 4.9117 1.5255 2.2471 2.4829 14.9641 37.3356 7.5148 32.8536 46.8722 8.7631 0.5026 0.3397 4.6039 68.1721 52.7805 22.8561 8.1705 83.1305 16.9581 24.7898 66.0964 67.9345 46.6470 12.7926 8.0303 323.4416 13.4474 12.7116 191.0378 24.3179 10.8486 69.3018 63.9531 212.1528 25.8177 19.7407 23.6297 49.7014 40.3324 29.5496 9.5618 1.3764 28.2168 4.9901 7.2549 21.6824 7.4939 29.2989</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">53 8 7 7 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</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38IO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
