<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193712</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-Oct-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)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.60017"
                        y3="3.75472"
                        z3="0.25105"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.31532"
                        y3="1.54557"
                        z3="0.13423"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.51867"
                        y3="-1.52812"
                        z3="-0.12767"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.10865"
                        y3="-0.47432"
                        z3="0.20454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.00822"
                        y3="0.46812"
                        z3="-0.92023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.04345"
                        y3="2.21949"
                        z3="0.59696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.22183"
                        y3="2.58502"
                        z3="-0.49242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.01737"
                        y3="0.93419"
                        z3="1.3258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.12942"
                        y3="-0.63496"
                        z3="-0.39332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73611"
                        y3="-0.50373"
                        z3="-0.46532"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.70221"
                        y3="-1.80259"
                        z3="0.12847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.92027"
                        y3="-1.54465"
                        z3="0.00775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87924"
                        y3="-2.83709"
                        z3="0.59132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4911"
                        y3="-2.71846"
                        z3="0.53801"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53866"
                        y3="-0.40326"
                        z3="0.04872"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.5138"
                        y3="0.9201"
                        z3="0.53005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13032"
                        y3="0.72337"
                        z3="0.64784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.32044"
                        y3="-1.3334"
                        z3="-0.66322"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.29102"
                        y3="-0.00046"
                        z3="-0.19227"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6940"
                        y3="-1.12037"
                        z3="-0.77987"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.15073"
                        y3="2.10625"
                        z3="1.17075"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52679"
                        y3="0.95596"
                        z3="-1.80383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.97315"
                        y3="0.0495"
                        z3="-1.29813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48424"
                        y3="2.66614"
                        z3="-0.24606"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.24618"
                        y3="3.0267"
                        z3="1.32486"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.35777"
                        y3="1.4999"
                        z3="1.09292"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.17607"
                        y3="2.1449"
                        z3="-0.83865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.47969"
                        y3="3.39021"
                        z3="0.22252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.74701"
                        y3="3.07159"
                        z3="-1.36575"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.95582"
                        y3="0.42832"
                        z3="1.0339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37953"
                        y3="0.17457"
                        z3="1.82418"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.27261"
                        y3="1.69417"
                        z3="2.08752"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27129"
                        y3="0.38198"
                        z3="-0.89962"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78353"
                        y3="-1.92953"
                        z3="0.16012"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.32956"
                        y3="-3.7506"
                        z3="0.99011"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.84486"
                        y3="-3.52829"
                        z3="0.89181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.51565"
                        y3="1.4441"
                        z3="1.19089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.85455"
                        y3="-2.20882"
                        z3="-1.12113"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.36598"
                        y3="0.15717"
                        z3="-0.30079"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.30819"
                        y3="-1.83203"
                        z3="-1.3358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.25695"
                        y3="2.07795"
                        z3="1.13528"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.85714"
                        y3="2.21919"
                        z3="2.23228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Br 1 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.10599999999977</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;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-21126.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=000193712.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000193712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">21 5 6 7 8 4 12 15 9 22 23 24 25 26 27 28 29 30 31 32 10 11 12 33 13 34 14 14 35 36 17 18 17 19 21 37 20 38 20 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.9663 1.5385 1.5119 1.5149 1.5121 1.2526 1.4454 1.4402 1.5056 1.1183 1.1176 1.1058 1.1057 1.1108 1.1064 1.1072 1.1067 1.1054 1.1101 1.1059 1.4013 1.4013 1.4046 1.0905 1.4006 1.0892 1.4089 1.3942 1.0938 1.0948 1.4065 1.4083 1.4024 1.4047 1.491 1.0919 1.3949 1.0923 1.3985 1.0919 1.0921 1.1072 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 6 6 7 4 3 2 2 2 9 9 22 2 2 2 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 5 5 10 9 9 12 9 9 13 3 3 10 11 11 14 12 12 13 4 4 17 17 17 19 15 15 16 15 15 20 16 16 20 18 18 19 1 1 1 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 7 8 7 8 8 12 15 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 11 11 12 33 33 13 34 34 10 14 14 14 35 35 13 36 36 17 18 18 19 21 21 16 37 37 20 38 38 20 39 39 19 40 40 16 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.7321 108.4487 110.4629 108.9134 109.245 109.0004 116.9802 118.7173 112.9386 108.7821 108.7662 110.1739 110.356 105.5405 111.8455 111.8791 111.54 107.4407 106.85 106.9891 111.8756 111.7917 111.7992 106.8863 107.3358 106.8412 111.785 111.3275 111.8441 107.051 107.4844 107.0764 119.5884 120.1468 120.2365 119.3935 121.3552 119.2398 119.8886 120.9116 119.1856 122.5624 116.6254 120.5883 120.6327 119.7001 119.6648 119.2549 119.9174 120.8242 114.2743 124.9813 120.722 119.8088 119.7973 120.3939 119.4446 120.2501 120.3022 119.2136 120.2986 120.4874 120.3064 120.0812 119.6121 120.4992 119.7909 119.7098 110.2639 106.6309 106.7794 113.1238 112.3257 107.3538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 12 4 4 3 3 2 2 22 22 23 23 5 5 11 11 5 5 10 10 9 9 33 33 9 9 34 34 3 3 10 10 11 11 35 35 4 4 18 18 4 4 17 17 19 19 21 21 17 17 21 21 17 17 17 19 19 19 15 15 38 38 16 16 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 12 12 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 10 14 17 18 10 11 10 11 10 11 12 33 12 33 13 34 13 34 3 14 3 14 14 35 14 35 13 36 13 36 12 36 12 36 16 37 16 37 20 38 20 38 15 37 15 37 20 39 20 39 1 41 42 1 41 42 19 40 19 40 18 40 18 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">61.6096 -61.0381 -175.5212 -178.9427 58.4096 -56.0735 -59.5489 177.8035 63.3203 57.0398 177.6343 -62.5627 -62.1279 58.4666 178.2695 178.9155 -60.4901 59.3129 60.1018 179.9447 -60.3228 -179.3156 -59.4727 60.2597 -60.2061 59.6367 179.3692 -57.9424 61.7296 -178.5259 -179.9802 -60.3082 59.4363 61.1172 -179.2108 -59.4663 -178.2426 47.7758 -137.6381 -170.0626 11.6552 -88.2577 93.6715 33.61 -144.4608 149.7624 -28.3084 -178.9781 -0.2185 -0.909 177.8505 178.6585 0.0395 0.6003 -178.0186 175.0428 0.6656 -3.7433 -178.1204 -0.0362 -179.4807 178.6066 -0.8379 -174.8101 4.5152 -0.1102 179.215 -0.2068 -179.5258 179.2378 -0.0811 -178.228 1.1206 0.1348 179.4834 177.6203 -2.1568 -0.5581 179.6648 0.5429 -178.8053 -179.5406 1.1112 -0.8005 178.9861 179.2835 -0.9299 -69.0223 171.6767 49.9432 110.8937 -8.4073 -130.1409 0.3025 -179.5758 -179.9209 0.2009 0.3743 -179.7474 -179.4133 0.465</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14028 NPrTT= 70240 LenC2= 11797 LenP2D= 36727.</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= 253 RedAO= T EigKep= 7.72D-04 NBF= 253</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253</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 13 out of a maximum of 228</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="120">0.00158 0.00211 0.00230 0.00235 0.00418 0.00438 0.00859 0.01100 0.01567 0.01623 0.01842 0.01855 0.02001 0.02031 0.02040 0.02048 0.02063 0.02067 0.02071 0.02086 0.02090 0.02104 0.02108 0.02127 0.02138 0.02154 0.04418 0.04761 0.05076 0.05521 0.05642 0.05764 0.05767 0.05797 0.05803 0.05860 0.05940 0.06563 0.07310 0.07921 0.09380 0.12958 0.14275 0.14592 0.14726 0.15197 0.15870 0.15941 0.15968 0.15993 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16021 0.16049 0.16076 0.16273 0.16554 0.21673 0.22007 0.22081 0.22529 0.23278 0.23491 0.23547 0.23819 0.24764 0.24836 0.25162 0.25618 0.26905 0.29396 0.30306 0.31257 0.31494 0.31773 0.31854 0.32450 0.32630 0.32755 0.32881 0.32908 0.32968 0.32983 0.33037 0.33046 0.33058 0.33099 0.33112 0.33910 0.34271 0.34380 0.34537 0.34582 0.34598 0.34618 0.34772 0.34923 0.34965 0.39924 0.40479 0.41153 0.41565 0.42120 0.44269 0.44678 0.44789 0.45145 0.45243 0.45740 0.46070 0.46406 0.48591 0.77517</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14847496D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191755 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000082 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">3.88658 2.98788 2.88338 2.88530 2.88114 2.47353 2.71296 2.69827 2.85320 2.08543 2.08541 2.08025 2.08070 2.07656 2.08027 2.08053 2.08019 2.08033 2.07693 2.08061 2.67048 2.69203 2.68485 2.07183 2.66810 2.07326 2.68067 2.66647 2.06763 2.06819 2.67952 2.69520 2.67308 2.68339 2.83360 2.07065 2.65514 2.06676 2.67885 2.07151 2.06870 2.07664 2.07729 1.93014 1.88128 1.92672 1.90657 1.90841 1.91041 1.98406 2.00924 2.00362 1.82302 1.82222 1.95034 1.95329 1.90189 1.90373 1.89682 1.90782 1.91750 1.91483 1.92289 1.90605 1.90629 1.90545 1.91546 1.91568 1.91481 1.90410 1.90327 1.89954 1.91677 1.91646 1.92343 2.09630 2.09905 2.08658 2.09826 2.12971 2.05491 2.09810 2.09771 2.08684 2.16921 2.02282 2.09043 2.09628 2.09377 2.09297 2.09646 2.06642 2.12022 2.00642 2.17636 2.10034 2.07096 2.10621 2.10600 2.10493 2.06846 2.10969 2.07803 2.08097 2.12417 2.10893 2.08496 2.08927 2.10317 2.09347 2.08655 1.94215 1.81183 1.80497 1.97723 1.98025 1.93241 1.06934 -1.07253 -3.06884 -3.13075 1.01057 -0.98574 -1.04497 3.09635 1.10004 1.01596 3.10626 -1.07766 -1.05180 1.03850 3.13776 3.14109 -1.05180 1.04747 1.04718 -3.14115 -1.04744 -3.13799 -1.04313 1.05058 -1.04893 1.04593 3.13964 -1.04829 1.04519 -3.13916 3.10771 -1.08200 1.01683 1.01978 3.11325 -1.07110 -3.09806 0.21374 -2.96904 -3.09612 0.05740 -1.55873 1.63677 0.51302 -2.57466 2.65154 -0.43615 -3.11370 0.00080 -0.02563 3.08887 3.10566 -0.00078 0.01768 -3.08877 3.12058 0.02168 0.00494 -3.09397 -0.00571 -3.12785 3.10095 -0.02118 -3.11196 0.01558 -0.00957 3.11796 0.00166 -3.12543 3.12381 -0.00329 -3.12577 0.00006 0.00446 3.13029 3.12427 -0.01122 -0.00479 -3.14029 -0.00031 -3.12577 -3.13478 0.02295 -0.00347 3.12985 3.13100 -0.01886 -1.47755 2.77200 0.54935 1.67131 -0.36233 -2.58498 0.00103 -3.13806 3.13637 -0.00272 0.00313 -3.14096 -3.13017 0.00893</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000035 0.000005 0.009357 0.001918</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">-2.744174e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">21 5 6 7 8 4 12 15 9 22 23 24 25 26 27 28 29 30 31 32 10 11 12 33 13 34 14 14 35 36 17 18 17 19 21 37 20 38 20 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">2.0567 1.5811 1.5258 1.5268 1.5246 1.3089 1.4356 1.4279 1.5098 1.1036 1.1036 1.1008 1.1011 1.0989 1.1008 1.101 1.1008 1.1009 1.0991 1.101 1.4132 1.4246 1.4208 1.0964 1.4119 1.0971 1.4186 1.411 1.0941 1.0944 1.4179 1.4262 1.4145 1.42 1.4995 1.0957 1.405 1.0937 1.4176 1.0962 1.0947 1.0989 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 6 6 7 4 3 2 2 2 9 9 22 2 2 2 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 5 5 10 9 9 12 9 9 13 3 3 10 11 11 14 12 12 13 4 4 17 17 17 19 15 15 16 15 15 20 16 16 20 18 18 19 1 1 1 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 7 8 7 8 8 12 15 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 11 11 12 33 33 13 34 34 10 14 14 14 35 35 13 36 36 17 18 18 19 21 21 16 37 37 20 38 38 20 39 39 19 40 40 16 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.5889 107.7892 110.3929 109.2383 109.3438 109.4582 113.6781 115.1209 114.7988 104.4511 104.4058 111.746 111.9151 108.9701 109.0754 108.6798 109.3103 109.8649 109.7119 110.1737 109.2086 109.2223 109.1741 109.7477 109.7602 109.7103 109.0967 109.0496 108.8358 109.823 109.8052 110.2044 120.1091 120.2669 119.5525 120.2212 122.0235 117.7379 120.2125 120.1897 119.5674 124.2865 115.8993 119.7726 120.108 119.9645 119.9182 120.1184 118.397 121.4796 114.9596 124.6963 120.3406 118.6573 120.6767 120.6648 120.6036 118.514 120.8761 119.0624 119.2305 121.7061 120.8328 119.4594 119.7062 120.5025 119.9468 119.5505 111.2771 103.8101 103.4171 113.2872 113.4601 110.7188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 12 4 4 3 3 2 2 22 22 23 23 5 5 11 11 5 5 10 10 9 9 33 33 9 9 34 34 3 3 10 10 11 11 35 35 4 4 18 18 4 4 17 17 19 19 21 21 17 17 21 21 17 17 17 19 19 19 15 15 38 38 16 16 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 12 12 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 10 14 17 18 10 11 10 11 10 11 12 33 12 33 13 34 13 34 3 14 3 14 14 35 14 35 13 36 13 36 12 36 12 36 16 37 16 37 20 38 20 38 15 37 15 37 20 39 20 39 1 41 42 1 41 42 19 40 19 40 18 40 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">61.2685 -61.4514 -175.8316 -179.3788 57.9013 -56.4789 -59.8725 177.4076 63.0274 58.2102 177.9756 -61.7454 -60.264 59.5015 179.7804 179.9711 -60.2635 60.0155 59.9988 -179.9744 -60.0141 -179.7935 -59.7667 60.1936 -60.0991 59.9277 179.888 -60.0625 59.8847 -179.8608 178.0585 -61.9943 58.2603 58.429 178.3762 -61.3692 -177.5059 12.2462 -170.1137 -177.3947 3.2886 -89.3085 93.7801 29.3941 -147.5173 151.9221 -24.9893 -178.4021 0.0458 -1.4686 176.9793 177.9414 -0.0447 1.0129 -176.9733 178.7962 1.242 0.283 -177.2713 -0.3274 -179.2125 177.6713 -1.2138 -178.3023 0.8925 -0.5486 178.6462 0.0953 -179.0741 178.981 -0.1885 -179.0935 0.0034 0.2555 179.3524 179.0075 -0.6429 -0.2747 -179.9251 -0.0178 -179.0932 -179.6099 1.3147 -0.1991 179.3271 179.393 -1.0808 -84.6573 158.8236 31.4756 95.7588 -20.7602 -148.1082 0.0592 -179.7974 179.7006 -0.156 0.1794 -179.9635 -179.3456</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.600167"
                                 y3="3.754724"
                                 z3="0.251053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.315319"
                                 y3="1.545567"
                                 z3="0.134229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.518669"
                                 y3="-1.528122"
                                 z3="-0.127668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.108649"
                                 y3="-0.474322"
                                 z3="0.204537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.008219"
                                 y3="0.468119"
                                 z3="-0.920228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.043446"
                                 y3="2.219494"
                                 z3="0.596963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.221826"
                                 y3="2.585021"
                                 z3="-0.492424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.017366"
                                 y3="0.934186"
                                 z3="1.325799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.129423"
                                 y3="-0.63496"
                                 z3="-0.393318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.736108"
                                 y3="-0.503725"
                                 z3="-0.465319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.702206"
                                 y3="-1.802588"
                                 z3="0.128473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.920266"
                                 y3="-1.544645"
                                 z3="0.007747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.87924"
                                 y3="-2.837093"
                                 z3="0.591315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.491101"
                                 y3="-2.718458"
                                 z3="0.538009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.538656"
                                 y3="-0.403262"
                                 z3="0.048715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.5138"
                                 y3="0.920099"
                                 z3="0.530049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.130322"
                                 y3="0.723374"
                                 z3="0.647844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.320436"
                                 y3="-1.333401"
                                 z3="-0.663216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.291022"
                                 y3="-0.000461"
                                 z3="-0.192269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.694001"
                                 y3="-1.120371"
                                 z3="-0.779872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.15073"
                                 y3="2.106252"
                                 z3="1.17075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.526789"
                                 y3="0.95596"
                                 z3="-1.803831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.973149"
                                 y3="0.0495"
                                 z3="-1.298127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.484241"
                                 y3="2.666141"
                                 z3="-0.246061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.246184"
                                 y3="3.026701"
                                 z3="1.324857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.357768"
                                 y3="1.499896"
                                 z3="1.092921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.176071"
                                 y3="2.144901"
                                 z3="-0.838645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.479686"
                                 y3="3.390211"
                                 z3="0.22252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.747014"
                                 y3="3.071591"
                                 z3="-1.365746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.955823"
                                 y3="0.428315"
                                 z3="1.033903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.379532"
                                 y3="0.174571"
                                 z3="1.82418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.272613"
                                 y3="1.69417"
                                 z3="2.087517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.271286"
                                 y3="0.381981"
                                 z3="-0.899617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.783532"
                                 y3="-1.929534"
                                 z3="0.160117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.329555"
                                 y3="-3.750597"
                                 z3="0.99011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.844855"
                                 y3="-3.528287"
                                 z3="0.891805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.515651"
                                 y3="1.444095"
                                 z3="1.190891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.854548"
                                 y3="-2.208817"
                                 z3="-1.121132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.365982"
                                 y3="0.157167"
                                 z3="-0.300791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.308186"
                                 y3="-1.832033"
                                 z3="-1.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.256954"
                                 y3="2.077954"
                                 z3="1.135282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.857144"
                                 y3="2.219186"
                                 z3="2.232281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Br 1 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.10599999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;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">0.3537124 0.0927245 0.0760262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                     </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="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.9692 -1.1195 1.0467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">71.8362 -29.6661 -42.1700 -32.9692 -1.1195 1.0467</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-363.9406 -156.2635 -42.9033 -152.8827 45.9581 13.6331 -43.8196 -30.9375 -5.7699 28.2341</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7978.6511 -3115.8202 -485.8440 -1369.3002 -53.1329 -938.9482 -192.9041 -41.3745 -95.0865 -2200.6490 -1854.9388 -593.6165 61.6852 -80.3878 -249.5030</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.279569"
                                 y3="3.323507"
                                 z3="-1.459288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.3354"
                                 y3="1.560127"
                                 z3="0.379249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.552512"
                                 y3="-1.611992"
                                 z3="0.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.088082"
                                 y3="-0.418335"
                                 z3="0.072578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.864714"
                                 y3="0.688149"
                                 z3="-0.852842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.13155"
                                 y3="2.095104"
                                 z3="1.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Br 1 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.10599999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.053149 3.722516 1.800816 1.800375 0.000000 11.955136 2.152821 6.972648 7.255572 2.769952 3.444062 2.704621 1.100863 3.409991 4.661285 3.412750 5.635761 4.653468 5.629390 8.663761 10.618482 9.210633 9.658703 11.429814 10.996638 11.386226 3.731780 2.499253 4.279037 3.706018 3.731153 2.467439 3.044840 3.713458 0.000000 10.947400 2.150881 5.631034 5.940612 2.767037 2.730115 3.444318 1.099065 2.709554 3.634117 2.766798 4.388877 3.704283 4.417440 7.311163 9.302951 7.915645 8.257275 10.048708 9.582113 10.139692 3.752517 3.107882 3.730107 3.084293 2.496299 3.716162 3.729647 4.279508 1.800124 0.000000 11.558650 2.149574 7.089149 7.155620 3.504422 2.696443 2.725207 1.101013 4.087905 4.972449 4.413328 5.941778 5.482349 6.161267 8.473923 10.196904 8.837008 9.567289 11.108103 10.823657 10.823914 4.272661 3.728487 3.704907 2.450497 3.037915 3.081560 2.488489 3.726044 1.801522 1.804447 0.000000 7.045569 3.521360 2.748264 2.461694 2.777584 3.087691 4.632143 4.507530 2.200489 1.096364 3.460482 2.161142 3.927311 3.433685 3.793777 5.691155 4.289513 4.944704 6.496651 6.184688 6.572017 2.532616 3.781360 2.795369 4.127733 2.650898 5.247776 5.372378 4.438816 5.153330 4.209146 5.249877 0.000000 11.371041 3.573224 5.359497 6.069698 2.760291 4.597026 4.643770 3.187853 2.192016 3.447486 1.097124 3.927736 2.173903 3.436527 7.465860 9.754999 8.372572 8.149129 10.271507 9.550113 10.812691 3.741071 2.484419 5.194534 5.368991 4.336789 4.419014 5.411990 5.237612 2.885447 2.768970 4.235640 4.375051 0.000000 11.422855 5.558052 4.592754 5.705700 4.718630 6.109406 6.873285 5.124776 3.450285 3.926127 2.175719 3.442834 1.094143 2.174449 6.900643 9.349722 8.096415 7.169517 9.534728 8.545466 10.626836 5.532505 4.779364 6.681546 6.903729 5.437527 6.826305 7.583639 7.385519 5.097617 4.279206 6.044756 5.021023 2.499841 0.000000 9.547697 6.301910 2.587136 3.873333 5.439780 6.289720 7.742635 6.273136 3.930681 3.437322 3.447192 2.164894 2.191270 1.094438 4.782070 7.219488 6.114704 4.787730 7.207386 6.120409 8.603155 5.921613 5.932698 6.619326 7.149570 5.386207 8.004047 8.445281 8.009208 6.625331 5.351240 7.113472 4.317010 4.352366 2.528311 0.000000 3.680583 6.761247 3.866365 2.565084 6.473991 5.633893 7.642788 7.769596 5.985152 4.673925 7.098910 4.724101 7.132891 6.074345 2.166703 2.189149 1.095742 3.449015 3.441591 3.920344 2.764129 5.983046 7.524921 5.018952 6.234042 5.158872 8.515719 8.079217 7.194750 8.639907 7.432602 8.176978 3.838938 8.103779 8.149941 6.424667 0.000000 6.495273 8.313004 2.511126 2.781791 7.528858 7.684008 9.610550 8.827939 6.286990 5.007739 6.627047 3.880942 5.827322 4.423050 2.180304 3.952011 3.450851 1.093683 3.452112 2.187581 5.451458 7.464679 8.347712 7.529159 8.507946 6.806566 10.180628 10.265405 9.481481 9.469830 8.067053 9.519419 5.047054 7.703651 6.455546 3.989965 4.338130 0.000000 3.877280 10.853038 6.077937 5.337306 10.348206 9.805926 11.875391 11.685151 9.501878 8.088754 10.273380 7.467017 9.794442 8.433191 3.913643 2.179241 3.431803 3.439093 1.096195 2.179753 2.744501 9.939537 11.325987 9.309264 10.413289 9.135552 12.675528 12.363221 11.461659 12.513572 11.126790 12.158307 7.570692 11.363935 10.583950 8.217565 4.351921 4.355502 0.000000 5.793468 10.462376 4.887940 4.688290 9.763417 9.641277 11.671995 11.089490 8.643353 7.289313 9.108747 6.312211 8.351808 6.946005 3.436774 3.453492 3.919654 2.169829 2.176844 1.094708 4.712613 9.549072 10.641487 9.339665 10.375599 8.815514 12.336005 12.267839 11.417649 11.808323 10.373772 11.695351 7.095263 10.193925 8.969820 6.477530 5.015031 2.526378 2.500724 0.000000 2.552761 10.509431 6.917220 5.824421 10.272733 9.277279 11.323138 11.475068 9.727594 8.365857 10.742204 8.119859 10.553885 9.313854 4.622653 2.181490 3.441121 4.892644 2.696428 4.099915 1.098910 9.740934 11.316234 8.648500 9.706910 8.791938 12.240827 11.659298 10.806579 12.391244 11.089300 11.782915 7.605962 11.788898 11.477016 9.352600 3.800512 5.970599 2.471998 4.787805 0.000000 2.547064 8.977848 6.230517 4.991973 8.885584 7.689429 9.705528 9.990662 8.506020 7.223299 9.632121 7.225451 9.635235 8.522810 4.124788 2.183848 2.733767 4.901060 3.418012 4.608793 1.099253 8.332234 9.948813 7.021834 8.054242 7.304219 10.663890 9.979297 9.178271 10.930770 9.702115 10.232704 6.365120 10.628515 10.625802 8.751088 2.570879 5.971977 3.734604 5.549061 1.808503 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3630167 0.0848243 0.0718093</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14028 NPrTT= 70240 LenC2= 11751 LenP2D= 36551.</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= 253 RedAO= T EigKep= 7.58D-04 NBF= 253</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42.</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">-836.329251656061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.317359212924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011892443137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.506582274568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189223061644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.789046472156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.717535802411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.577023759591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.787977287435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.623952283089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046928523498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.630789253023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006836969934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632143085746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001353832723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632251692194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108606449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632276258627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024566433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277147769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000889142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277283118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277289340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277290592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277290697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.632277290717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-836.632277291</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">8.240551290387e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.938423534111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768399601694e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      213697 IEndB=      213697 NGot=   402653184 MDV=   402520390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402520390 LenY=   402455940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.13182769e+00 1.53100033e+00 6.03623581e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">35 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327543 0.020962890 -0.008355067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006891732 0.010958368 0.002106031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020871883 -0.049652824 -0.011879309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017410562 0.051000929 0.016341693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000858552 -0.013250199 -0.021878766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022309874 0.006225184 0.009793255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013420289 0.016347533 -0.008679060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006764707 -0.011835986 0.019875195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005774141 0.009164299 -0.005634765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006628271 0.002205517 -0.000585029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006481062 -0.004811985 0.001306260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018728412 -0.000396646 -0.001003752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006863525 -0.011493085 0.007095836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007263000 -0.005885173 0.000334325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014193460 0.000772848 0.001191197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003934404 0.003666701 0.004144437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002453543 -0.000482626 0.000791835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003807836 -0.010779793 -0.005129325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008153184 0.003227172 0.000626189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491223 -0.010654512 -0.007058939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014307753 -0.009886798 0.018227034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003200188 0.002793426 0.010375848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340216 0.006500968 0.008054382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006031535 -0.002671785 -0.001946117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006855521 -0.002686696 -0.002605935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007926148 0.000358595 -0.004001230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580197 -0.004709075 0.002571095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240038 -0.005171830 0.002239310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685649 -0.005278234 0.002932905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803328 0.003019863 -0.005303742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373552 0.005280198 -0.006881960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009050 0.003492481 -0.006186244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002768560 0.002235310 -0.001595130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004966628 -0.000092650 -0.001039526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182918 -0.000374768 0.000342478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076306 0.000987379 -0.001558386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003003456 0.000090178 0.000158523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518114 -0.000595267 -0.000208562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530114 0.001155615 0.000253905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911017 -0.001198725 -0.001067284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004423761 -0.000329903 -0.002221209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001445275 0.001793109 -0.003942400</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051000929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009927703</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">-836.649462500360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649474988372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012488012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475022535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475047135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475067692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475069528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475069785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475069774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649475069780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-836.649475070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.235224494436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.911681680332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755396004845e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      213697 IEndB=      213697 NGot=   402653184 MDV=   402520390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402520390 LenY=   402455940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
                     <array dataType="xsd:string" dictRef="x:label" size="253">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="253">-14.282059 -14.142457 -14.138406 -10.105950 -10.100710 -10.095927 -10.094940 -10.055832 -10.053309 -10.038309 -10.033797 -10.031594 -10.029475 -10.028041 -10.027032 -10.014430 -10.005491 -10.004359 -10.000861 -9.999931 -1.080541 -1.043829 -0.915072 -0.884414 -0.856765 -0.834566 -0.832814 -0.830945 -0.813808 -0.788773 -0.779458 -0.772509 -0.726442 -0.720062 -0.696470 -0.673080 -0.656915 -0.633288 -0.625254 -0.623534 -0.618534 -0.598825 -0.575293 -0.564700 -0.548771 -0.544798 -0.534081 -0.530108 -0.518478 -0.514431 -0.513090 -0.510737 -0.508972 -0.504418 -0.499853 -0.494347 -0.482722 -0.482196 -0.468425 -0.453670 -0.451625 -0.447847 -0.434670 -0.428087 -0.422309 -0.406063 -0.400872 -0.394669 -0.359088 -0.354640 -0.321258 -0.311533 -0.303329 -0.301169 -0.281680 -0.220407 -0.183977 -0.157079 -0.142306 -0.121101 -0.115286 -0.086437 -0.083736 -0.079245 -0.078136 -0.074602 -0.039259 -0.033749 -0.024938 -0.018861 -0.017379 -0.014920 -0.012067 -0.010058 -0.004118 -0.001177 0.000344 0.005718 0.019090 0.023706 0.027164 0.031392 0.039325 0.049012 0.050821 0.054502 0.058841 0.062848 0.069119 0.073016 0.079845 0.085526 0.089360 0.098374 0.109109 0.115049 0.115405 0.130475 0.133201 0.134680 0.140575 0.142511 0.150447 0.154579 0.156265 0.158882 0.178051 0.182315 0.185499 0.187822 0.190356 0.192928 0.197684 0.206321 0.209334 0.211872 0.215043 0.218497 0.227492 0.241545 0.244757 0.257073 0.260475 0.265648 0.268086 0.274145 0.278280 0.284068 0.285614 0.293398 0.298541 0.301307 0.304204 0.315344 0.320142 0.328486 0.331052 0.338493 0.340052 0.356532 0.358194 0.360052 0.372132 0.385539 0.396865 0.409106 0.414339 0.427385 0.429919 0.442330 0.449672 0.460952 0.477994 0.480589 0.497134 0.510671 0.515191 0.524238 0.530531 0.538719 0.548723 0.560000 0.571404 0.579683 0.592890 0.616857 0.633073 0.644678 0.673359 0.680144 0.693235 0.744126 0.762547 0.785919 0.796503 0.809526 0.831067 0.831953 0.836995 0.850616 0.863853 0.877544 0.881464 0.891070 0.893366 0.913265 0.940218 0.948399 0.956462 0.966191 0.977987 0.984480 0.989931 1.015518 1.030971 1.032284 1.044881 1.065944 1.078762 1.102448 1.110953 1.118017 1.137919 1.174570 1.205421 1.218940 1.221771 1.354026 1.374567 1.385181 1.414215 1.447572 6.063623 22.195988 22.201160 22.340480 22.414854 22.421864 22.424067 22.438344 22.441556 22.466979 22.491911 22.518806 22.537178 22.560577 22.575469 22.596714 22.658762 22.682814 31.282694 31.380066 31.492295</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="253">22.050274 22.045416 22.045274 15.956717 15.956022 15.955925 15.955931 15.954936 15.954028 15.954735 15.953164 15.954446 15.955305 15.957586 15.954265 15.955561 15.953499 15.954991 15.954440 15.955478 1.784857 2.087628 1.525978 1.542275 1.547083 1.441153 1.454642 1.453398 1.228082 1.609523 1.663086 1.247736 1.651652 1.604404 1.387378 1.462127 1.525636 1.433744 1.193091 1.250761 1.340938 1.426287 1.193099 1.228218 1.206681 1.097049 1.203042 1.395080 1.274696 1.233893 1.193470 1.127654 1.283111 1.405619 1.297734 1.302713 1.291162 1.258008 1.231956 1.390650 1.190908 1.153892 1.076377 1.411491 1.666528 1.514512 1.187680 1.355101 1.231618 1.193439 1.084841 1.217504 0.768912 0.888569 1.966563 1.705667 1.541513 1.345562 1.579652 1.553711 1.537025 1.586056 1.652850 1.644858 1.626815 1.667478 1.245677 1.253962 1.305037 0.709672 0.373641 0.968784 1.008750 1.302857 0.655802 1.315626 1.387869 1.235179 1.422705 1.344819 1.275332 1.353049 1.294364 1.297751 1.115505 1.327892 1.372943 1.382154 1.680810 1.522366 1.603232 1.512832 1.496729 1.551945 1.302801 1.414969 1.576021 1.403237 1.441470 1.500396 1.395226 1.427223 1.272124 1.614735 1.506703 1.562587 1.633746 1.355776 1.419751 1.289920 1.652366 1.373370 1.122075 1.290561 1.253320 1.400481 1.587976 1.296516 1.451584 1.740956 1.877253 1.607233 1.741409 1.844138 1.961880 1.860326 1.695155 1.749623 1.578521 1.981197 1.680777 1.764719 2.115390 1.851776 1.925135 1.964930 1.827244 1.752273 2.147343 1.886475 2.021004 1.912512 1.352351 1.747638 1.721685 1.226083 1.799432 1.870673 1.895297 1.987041 1.624888 2.309484 2.256005 2.259449 2.180491 3.055509 2.199916 2.193056 2.079060 3.087370 2.299318 2.227627 2.382606 2.124203 2.410690 2.377434 2.232093 2.249058 2.160873 2.366545 2.700139 2.488649 2.886317 2.985215 2.934468 2.848646 2.879309 2.866937 2.978519 2.878166 2.879257 2.892387 2.948819 2.750545 2.860681 2.859968 2.926832 2.978624 2.666232 2.704827 2.887689 2.706296 2.760893 2.689829 2.695587 2.781371 2.609249 2.580318 2.670038 2.598059 2.567408 2.613738 2.647960 2.670620 2.752313 2.832293 2.776157 3.082950 3.240839 3.698376 4.126647 4.146964 2.990835 57.405127 57.407167 57.384741 57.398220 57.407059 57.401520 57.410001 57.409915 57.409103 57.399815 57.396306 57.390672 57.388448 57.397174 57.395476 57.382974 57.381359 80.069949 80.093336 80.040995</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.235224494436D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6793S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T04:58:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.025313 -0.060629 -0.113164 -0.082422 -0.560586 -0.597470 -0.569731 -0.590657 0.480088 -0.505121 -0.406065 0.243343 -0.204066 -0.357295 0.179489 0.527962 -0.429331 -0.310159 -0.397012 -0.177866 -0.875658 0.285968 0.281716 0.270614 0.273618 0.305494 0.273176 0.274273 0.274776 0.267942 0.298810 0.273492 0.273131 0.252266 0.255611 0.276651 0.269638 0.280114 0.254179 0.248776 0.295289 0.295504</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.09593 -10.09494 -10.05583 -10.05331 -10.03831 -10.03380 -10.03159 -10.02947 -10.02804 -10.02703 -10.01443 -10.00549 -10.00436 -10.00086 -9.99993 -1.08054 -1.04383 -0.91507 -0.88441 -0.85677 -0.83457 -0.83281 -0.83095 -0.81381 -0.78877 -0.77946 -0.77251 -0.72644 -0.72006 -0.69647 -0.67308 -0.65692 -0.63329 -0.62525 -0.62353 -0.61853 -0.59882 -0.57529 -0.56470 -0.54877 -0.54480 -0.53408 -0.53011 -0.51848 -0.51443 -0.51309 -0.51074 -0.50897 -0.50442 -0.49985 -0.49435 -0.48272 -0.48220 -0.46842 -0.45367 -0.45163 -0.44785 -0.43467 -0.42809 -0.42231 -0.40606 -0.40087 -0.39467 -0.35909 -0.35464 -0.32126 -0.31153 -0.30333 -0.30117 -0.28168</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.22041 -0.18398 -0.15708 -0.14231 -0.12110 -0.11529 -0.08644 -0.08374 -0.07924 -0.07814 -0.07460 -0.03926 -0.03375 -0.02494 -0.01886 -0.01738 -0.01492 -0.01207 -0.01006 -0.00412 -0.00118 0.00034 0.00572 0.01909 0.02371 0.02716 0.03139 0.03932 0.04901 0.05082 0.05450 0.05884 0.06285 0.06912 0.07302 0.07984 0.08553 0.08936 0.09837 0.10911 0.11505 0.11541 0.13047 0.13320 0.13468 0.14057 0.14251 0.15045 0.15458 0.15626 0.15888 0.17805 0.18232 0.18550 0.18782 0.19036 0.19293 0.19768 0.20632 0.20933 0.21187 0.21504 0.21850 0.22749 0.24154 0.24476 0.25707 0.26048 0.26565 0.26809 0.27415 0.27828 0.28407 0.28561 0.29340 0.29854 0.30131 0.30420 0.31534 0.32014 0.32849 0.33105 0.33849 0.34005 0.35653 0.35819 0.36005 0.37213 0.38554 0.39687 0.40911 0.41434 0.42738 0.42992 0.44233 0.44967 0.46095 0.47799 0.48059 0.49713 0.51067 0.51519 0.52424 0.53053 0.53872 0.54872 0.56000 0.57140 0.57968 0.59289 0.61686 0.63307 0.64468 0.67336 0.68014 0.69324 0.74413 0.76255 0.78592 0.79650 0.80953 0.83107 0.83195 0.83700 0.85062 0.86385 0.87754 0.88146 0.89107 0.89337 0.91327 0.94022 0.94840 0.95646 0.96619 0.97799 0.98448 0.98993 1.01552 1.03097 1.03228 1.04488 1.06594 1.07876 1.10245 1.11095 1.11802 1.13792 1.17457 1.20542 1.21894 1.22177 1.35403 1.37457 1.38518 1.41422 1.44757 6.06362 22.19599 22.20116 22.34048 22.41485 22.42186 22.42407 22.43834 22.44156 22.46698 22.49191 22.51881 22.53718 22.56058 22.57547 22.59671 22.65876 22.68281 31.28269 31.38007 31.49229</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="253">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.007278 -0.106167 -0.103308 -0.120418 -0.540276 -0.560230 -0.538971 -0.558638 0.487660 -0.448832 -0.389267 0.151690 -0.208703 -0.336807 0.198604 0.530231 -0.453183 -0.292884 -0.350723 -0.183749 -0.848646 0.281252 0.274509 0.262312 0.263502 0.295896 0.266156 0.266769 0.267786 0.259845 0.292975 0.264419 0.282841 0.244712 0.255874 0.277590 0.254797 0.284318 0.252244 0.247875 0.295233 0.288992</array>
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               <property>
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                            dictRef="x:d"
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                     <scalar dataType="xsd:double" dictRef="x:dipole">17.2703</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.5219 -105.1728 -131.1243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.5828 3.2457 7.2436</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">67.7511 -20.8998 -46.8513 -32.5828 3.2457 7.2436</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-446.3921 -140.1220 27.9881 -145.9650 35.1100 92.8363 -75.7865 -19.8387 32.6413 18.4736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8931.3882 -2973.5039 -548.5045 -1518.7042 517.2089 -901.5167 166.5187 281.1205 124.4195 -2191.5752 -2082.7121 -614.2603 242.9520 155.4795 -265.8992</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">-836.6494751</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.501E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.274E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">50.3712604,-15.5384721,-34.8327883,-24.224505,2.4131263,5.3854656</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21Br1N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-6.106981 1.4362355 1.2351542</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.27956923"
                        y3="3.32350707"
                        z3="-1.45928762">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002043 0.000009806 -0.000003708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002279 0.000017438 0.000017209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017777 0.000007797 -0.000001803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036667 -0.000009571 0.000001878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005485 0.000002153 0.000005512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024708 -0.000014442 -0.000014557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015893 -0.000019999 0.000012171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015750 0.000008266 -0.000019156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005457 -0.000000445 -0.000001995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004413 -0.000000415 -0.000003797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004725 -0.000002697 -0.000006506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003479 0.000001687 -0.000014792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002676 -0.000002167 -0.000006943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009356 -0.000008933 -0.000003138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024784 0.000015059 -0.000000898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005956 0.000008540 0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005037 -0.000003084 0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005073 -0.000000459 -0.000003761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003292 -0.000001166 0.000001287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000687 -0.000003685 -0.000003225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007596 -0.000016939 0.000025789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001044 0.000003277 0.000001397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001293 0.000004041 -0.000003417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003776 -0.000002443 0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000169 -0.000001543 0.000005932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002264 -0.000001267 0.000002885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001131 0.000004213 0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002353 0.000001121 0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000883 0.000004876 0.000006355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002717 -0.000000646 0.000000097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001672 -0.000002654 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001757 -0.000006986 0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001622 0.000002887 0.000002364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000474 0.000004193 -0.000007339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001274 -0.000000632 -0.000010552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002719 0.000002074 -0.000009088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000398 0.000000933 0.000004381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001704 -0.000000925 -0.000004223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000268 0.000000414 0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000358 -0.000000546 -0.000004461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000075 0.000002365 0.000005765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002668 0.000000500 0.000006515</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.33539958"
                        y3="1.56012697"
                        z3="0.3792485"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.55251234"
                        y3="-1.61199245"
                        z3="0.03176142"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.08808213"
                        y3="-0.41833534"
                        z3="0.07257772"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.86471439"
                        y3="0.68814909"
                        z3="-0.85284179"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13155003"
                        y3="2.09510448"
                        z3="1.14909984"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.14777142"
                        y3="2.73367701"
                        z3="-0.16302691"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.2056608"
                        y3="0.72985369"
                        z3="1.31616015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05367772"
                        y3="-0.53301711"
                        z3="-0.4914393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64760971"
                        y3="-0.44332557"
                        z3="-0.38215068"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69241173"
                        y3="-1.79518797"
                        z3="-0.32315431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.87904187"
                        y3="-1.59824348"
                        z3="-0.07551636"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92765625"
                        y3="-2.94472298"
                        z3="-0.02791115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.52521638"
                        y3="-2.84950237"
                        z3="0.09505435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51486958"
                        y3="-0.39552097"
                        z3="0.12310302"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.49397257"
                        y3="1.0593652"
                        z3="0.26498324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.08936989"
                        y3="0.89676704"
                        z3="0.22558473"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.34792402"
                        y3="-1.55165662"
                        z3="0.06371929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.31545588"
                        y3="-0.09706994"
                        z3="0.20023198"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.74313306"
                        y3="-1.39028993"
                        z3="0.10234887"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.10308296"
                        y3="2.42453625"
                        z3="0.38209337"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.29013176"
                        y3="1.38887495"
                        z3="-1.48267086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.80024534"
                        y3="0.42180987"
                        z3="-1.37406519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.50621388"
                        y3="2.69321502"
                        z3="0.46863848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4935623"
                        y3="2.72566855"
                        z3="1.97593953"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54814586"
                        y3="1.25143797"
                        z3="1.54327994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.01817575"
                        y3="2.34722585"
                        z3="-0.7151869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.48778647"
                        y3="3.35827221"
                        z3="0.67744876"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51466898"
                        y3="3.33087168"
                        z3="-0.83702833"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.09059121"
                        y3="0.37500746"
                        z3="0.76581424"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.62371429"
                        y3="-0.12876265"
                        z3="1.67956182"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.52045574"
                        y3="1.36105262"
                        z3="2.16157281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.11009546"
                        y3="0.49701974"
                        z3="-0.55198233"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.77781672"
                        y3="-1.88613496"
                        z3="-0.45470368"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.42102267"
                        y3="-3.9144416"
                        z3="0.08778037"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90923516"
                        y3="-3.72858453"
                        z3="0.3085417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.4216608"
                        y3="1.76495286"
                        z3="0.25825666"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.88555158"
                        y3="-2.53954804"
                        z3="-0.01643017"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.40580818"
                        y3="0.01446446"
                        z3="0.21854631"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.39624418"
                        y3="-2.2675171"
                        z3="0.0543515"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.13250014"
                        y3="2.40944989"
                        z3="0.76637978"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.48513393"
                        y3="3.13194365"
                        z3="0.95312019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.10599999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193712</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-Oct-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21BrN3)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.27957"
                        y3="3.32351"
                        z3="-1.45929"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.3354"
                        y3="1.56013"
                        z3="0.37925"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.55251"
                        y3="-1.61199"
                        z3="0.03176"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.08808"
                        y3="-0.41834"
                        z3="0.07258"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.86471"
                        y3="0.68815"
                        z3="-0.85284"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13155"
                        y3="2.0951"
                        z3="1.1491"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.14777"
                        y3="2.73368"
                        z3="-0.16303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.20566"
                        y3="0.72985"
                        z3="1.31616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05368"
                        y3="-0.53302"
                        z3="-0.49144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64761"
                        y3="-0.44333"
                        z3="-0.38215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69241"
                        y3="-1.79519"
                        z3="-0.32315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.87904"
                        y3="-1.59824"
                        z3="-0.07552"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92766"
                        y3="-2.94472"
                        z3="-0.02791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.52522"
                        y3="-2.8495"
                        z3="0.09505"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51487"
                        y3="-0.39552"
                        z3="0.1231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.49397"
                        y3="1.05937"
                        z3="0.26498"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.08937"
                        y3="0.89677"
                        z3="0.22559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.34792"
                        y3="-1.55166"
                        z3="0.06372"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.31546"
                        y3="-0.09707"
                        z3="0.20023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.74313"
                        y3="-1.39029"
                        z3="0.10235"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.10308"
                        y3="2.42454"
                        z3="0.38209"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.29013"
                        y3="1.38888"
                        z3="-1.48267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.80025"
                        y3="0.42181"
                        z3="-1.37407"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.50621"
                        y3="2.69322"
                        z3="0.46864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.49356"
                        y3="2.72567"
                        z3="1.97594"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54815"
                        y3="1.25144"
                        z3="1.54328"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.01818"
                        y3="2.34723"
                        z3="-0.71519"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.48779"
                        y3="3.35827"
                        z3="0.67745"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51467"
                        y3="3.33087"
                        z3="-0.83703"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.09059"
                        y3="0.37501"
                        z3="0.76581"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.62371"
                        y3="-0.12876"
                        z3="1.67956"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.52046"
                        y3="1.36105"
                        z3="2.16157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1101"
                        y3="0.49702"
                        z3="-0.55198"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.77782"
                        y3="-1.88614"
                        z3="-0.4547"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.42102"
                        y3="-3.91444"
                        z3="0.08778"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90924"
                        y3="-3.72859"
                        z3="0.30854"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.42166"
                        y3="1.76495"
                        z3="0.25826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.88555"
                        y3="-2.53955"
                        z3="-0.01643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.40581"
                        y3="0.01446"
                        z3="0.21855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.39624"
                        y3="-2.26752"
                        z3="0.05435"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.1325"
                        y3="2.40945"
                        z3="0.76638"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.48513"
                        y3="3.13194"
                        z3="0.95312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Br 1 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.10599999999977</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;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-21957.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=000193712-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000264 0.000061 0.084216 0.026628</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.182130e-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">1496.1137527123</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">253</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">583</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">253</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.279569"
                                 y3="3.323507"
                                 z3="-1.459288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.3354"
                                 y3="1.560127"
                                 z3="0.379249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.552512"
                                 y3="-1.611992"
                                 z3="0.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.088082"
                                 y3="-0.418335"
                                 z3="0.072578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.864714"
                                 y3="0.688149"
                                 z3="-0.852842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.13155"
                                 y3="2.095104"
                                 z3="1.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.147771"
                                 y3="2.733677"
                                 z3="-0.163027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.205661"
                                 y3="0.729854"
                                 z3="1.31616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.053678"
                                 y3="-0.533017"
                                 z3="-0.491439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.64761"
                                 y3="-0.443326"
                                 z3="-0.382151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.692412"
                                 y3="-1.795188"
                                 z3="-0.323154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.879042"
                                 y3="-1.598243"
                                 z3="-0.075516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.927656"
                                 y3="-2.944723"
                                 z3="-0.027911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.525216"
                                 y3="-2.849502"
                                 z3="0.095054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.51487"
                                 y3="-0.395521"
                                 z3="0.123103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.493973"
                                 y3="1.059365"
                                 z3="0.264983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.08937"
                                 y3="0.896767"
                                 z3="0.225585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.347924"
                                 y3="-1.551657"
                                 z3="0.063719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.315456"
                                 y3="-0.09707"
                                 z3="0.200232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.743133"
                                 y3="-1.39029"
                                 z3="0.102349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.103083"
                                 y3="2.424536"
                                 z3="0.382093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.290132"
                                 y3="1.388875"
                                 z3="-1.482671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.800245"
                                 y3="0.42181"
                                 z3="-1.374065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.506214"
                                 y3="2.693215"
                                 z3="0.468638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.493562"
                                 y3="2.725669"
                                 z3="1.97594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.548146"
                                 y3="1.251438"
                                 z3="1.54328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.018176"
                                 y3="2.347226"
                                 z3="-0.715187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.487786"
                                 y3="3.358272"
                                 z3="0.677449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.514669"
                                 y3="3.330872"
                                 z3="-0.837028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.090591"
                                 y3="0.375007"
                                 z3="0.765814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.623714"
                                 y3="-0.128763"
                                 z3="1.679562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.520456"
                                 y3="1.361053"
                                 z3="2.161573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.110095"
                                 y3="0.49702"
                                 z3="-0.551982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.777817"
                                 y3="-1.886135"
                                 z3="-0.454704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.421023"
                                 y3="-3.914442"
                                 z3="0.08778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.909235"
                                 y3="-3.728585"
                                 z3="0.308542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.421661"
                                 y3="1.764953"
                                 z3="0.258257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.885552"
                                 y3="-2.539548"
                                 z3="-0.01643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.405808"
                                 y3="0.014464"
                                 z3="0.218546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.396244"
                                 y3="-2.267517"
                                 z3="0.054351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.1325"
                                 y3="2.40945"
                                 z3="0.76638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.485134"
                                 y3="3.131944"
                                 z3="0.95312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Br 1 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.10599999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21BrN3(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.165306"
                                 y3="-1.79483"
                                 z3="-0.638359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.734658"
                                 y3="-1.937317"
                                 z3="0.314403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.582503"
                                 y3="2.148804"
                                 z3="-0.057073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.178399"
                                 y3="1.105697"
                                 z3="0.158045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.339955"
                                 y3="-1.110813"
                                 z3="-0.97441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.523045"
                                 y3="-2.12668"
                                 z3="1.222291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.238346"
                                 y3="-3.303864"
                                 z3="-0.143938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.837701"
                                 y3="-1.222372"
                                 z3="1.086841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.830648"
                                 y3="0.283972"
                                 z3="-0.700881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.451778"
                                 y3="0.505504"
                                 z3="-0.484879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.725227"
                                 y3="1.392385"
                                 z3="-0.723837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.965382"
                                 y3="1.82149"
                                 z3="-0.260925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.240408"
                                 y3="2.70121"
                                 z3="-0.510815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.865206"
                                 y3="2.91794"
                                 z3="-0.280874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.56927"
                                 y3="1.390871"
                                 z3="0.309544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.781176"
                                 y3="0.409638"
                                 z3="0.75488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.382506"
                                 y3="0.266175"
                                 z3="0.599831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.151867"
                                 y3="2.685734"
                                 z3="0.175128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.352925"
                                 y3="1.701811"
                                 z3="0.614311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5412"
                                 y3="2.828327"
                                 z3="0.328624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.641618"
                                 y3="-0.777152"
                                 z3="1.07046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.579651"
                                 y3="-1.732278"
                                 z3="-1.477963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.258229"
                                 y3="-1.101349"
                                 z3="-1.586383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.72947"
                                 y3="-2.642589"
                                 z3="0.660252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.82368"
                                 y3="-2.735251"
                                 z3="2.089233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.161936"
                                 y3="-1.143971"
                                 z3="1.556048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.114702"
                                 y3="-3.166851"
                                 z3="-0.795901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.520003"
                                 y3="-3.900628"
                                 z3="0.737352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.43798"
                                 y3="-3.816602"
                                 z3="-0.699142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.721962"
                                 y3="-1.118988"
                                 z3="0.439312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.478227"
                                 y3="-0.22846"
                                 z3="1.388276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.093884"
                                 y3="-1.819727"
                                 z3="1.975531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.721125"
                                 y3="-0.311593"
                                 z3="-0.507558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.789718"
                                 y3="1.237846"
                                 z3="-0.939838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.929024"
                                 y3="3.550902"
                                 z3="-0.542112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.462957"
                                 y3="3.924231"
                                 z3="-0.127994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.905028"
                                 y3="-0.716288"
                                 z3="0.686038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.507743"
                                 y3="3.540416"
                                 z3="-0.050178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.436813"
                                 y3="1.826251"
                                 z3="0.72082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.004016"
                                 y3="3.814981"
                                 z3="0.225178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.606793"
                                 y3="-0.506539"
                                 z3="1.520804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.130577"
                                 y3="-1.539825"
                                 z3="1.675047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Br 1 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.10599999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3630167 0.0848243 0.0718093</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= 14028 NPrTT= 70240 LenC2= 11751 LenP2D= 36551.</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= 253 RedAO= T EigKep= 7.58D-04 NBF= 253</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42.</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">-836.358247977410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.312950330371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045297647039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.522378956225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209428625854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.598145164821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075766208596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.637022979655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038877814834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.646661347891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009638368236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649104246443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002442898552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649374867351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270620908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649406428788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031561437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407123244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000694455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407317333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407340821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407342113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407342238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407342275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.649407342284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-836.649407342</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">8.235225965498e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.911681706388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755395949784e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      214117 IEndB=      214117 NGot=   402653184 MDV=   402519970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519970 LenY=   402455520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652507 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.43D+03 2.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 128 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.89D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.13D+00 9.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.50D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.61D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.56D-12 2.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.79D-15 6.17D-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 587 with 129 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 263.30 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">414.143 10.376 243.723 -21.999 5.954 132.047</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">758.303 55.425 467.927 -64.455 12.678 226.420</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">PT5125.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T05:20:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.28205 -14.14247 -14.13841 -10.10594 -10.10071 -10.09593 -10.09494 -10.05583 -10.05331 -10.03831 -10.03380 -10.03160 -10.02948 -10.02804 -10.02704 -10.01443 -10.00549 -10.00436 -10.00086 -9.99993 -1.08053 -1.04383 -0.91507 -0.88442 -0.85677 -0.83456 -0.83281 -0.83094 -0.81381 -0.78877 -0.77946 -0.77251 -0.72644 -0.72006 -0.69647 -0.67308 -0.65692 -0.63329 -0.62524 -0.62353 -0.61853 -0.59882 -0.57529 -0.56470 -0.54877 -0.54479 -0.53408 -0.53011 -0.51848 -0.51443 -0.51309 -0.51074 -0.50897 -0.50442 -0.49986 -0.49435 -0.48272 -0.48220 -0.46843 -0.45367 -0.45163 -0.44785 -0.43467 -0.42809 -0.42231 -0.40606 -0.40087 -0.39467 -0.35909 -0.35464 -0.32126 -0.31153 -0.30333 -0.30117 -0.28169</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.22041 -0.18397 -0.15708 -0.14231 -0.12110 -0.11528 -0.08644 -0.08374 -0.07924 -0.07813 -0.07460 -0.03926 -0.03376 -0.02494 -0.01876 -0.01736 -0.01491 -0.01206 -0.01005 -0.00403 -0.00117 0.00035 0.00571 0.01912 0.02371 0.02716 0.03140 0.03933 0.04901 0.05084 0.05450 0.05884 0.06285 0.06912 0.07302 0.07984 0.08553 0.08936 0.09838 0.10911 0.11504 0.11541 0.13047 0.13320 0.13468 0.14057 0.14251 0.15043 0.15458 0.15627 0.15888 0.17803 0.18231 0.18549 0.18782 0.19034 0.19294 0.19768 0.20632 0.20933 0.21187 0.21504 0.21850 0.22748 0.24154 0.24475 0.25703 0.26046 0.26565 0.26809 0.27413 0.27827 0.28406 0.28563 0.29338 0.29855 0.30129 0.30421 0.31535 0.32014 0.32848 0.33108 0.33853 0.34004 0.35652 0.35819 0.36004 0.37211 0.38555 0.39688 0.40912 0.41437 0.42739 0.42993 0.44232 0.44969 0.46096 0.47798 0.48057 0.49713 0.51066 0.51519 0.52425 0.53053 0.53872 0.54874 0.56000 0.57141 0.57967 0.59290 0.61684 0.63307 0.64468 0.67335 0.68014 0.69323 0.74411 0.76256 0.78592 0.79650 0.80953 0.83108 0.83196 0.83700 0.85063 0.86386 0.87755 0.88148 0.89107 0.89337 0.91325 0.94018 0.94839 0.95647 0.96617 0.97802 0.98447 0.98994 1.01551 1.03097 1.03228 1.04488 1.06596 1.07876 1.10245 1.11096 1.11801 1.13793 1.17457 1.20542 1.21894 1.22174 1.35403 1.37457 1.38517 1.41421 1.44751 6.06363 22.19599 22.20116 22.34048 22.41485 22.42186 22.42406 22.43834 22.44156 22.46698 22.49191 22.51881 22.53717 22.56058 22.57547 22.59671 22.65876 22.68281 31.28271 31.38006 31.49229</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.007270 -0.106057 -0.103293 -0.120384 -0.540714 -0.560287 -0.538818 -0.558597 0.487976 -0.449033 -0.389265 0.151622 -0.208656 -0.336729 0.198615 0.530394 -0.453270 -0.292961 -0.350712 -0.183755 -0.848681 0.281318 0.274555 0.262331 0.263505 0.295899 0.266121 0.266727 0.267753 0.259834 0.292954 0.264404 0.282843 0.244728 0.255877 0.277565 0.254817 0.284336 0.252214 0.247872 0.295231 0.288992</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">Br N 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">-0.007270 -0.106057 -0.103293 -0.120384 0.015159 0.261447 0.261784 0.258594 0.487976 -0.166190 -0.144538 0.151622 0.047221 -0.059165 0.198615 0.530394 -0.198453 -0.008624 -0.098498 0.064118 -0.264458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.58456272e+00 -1.94033222e+00 1.19030341e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.14142739e+02 1.03762005e+01 2.43722853e+02 -2.19987810e+01 5.95355350e+00 1.32046797e+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">-9.5154 -5.0470 -0.0008 -0.0006 -0.0003 2.4202 6.9648 20.0145 28.4941</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">2.4474 20.0069 28.4788 41.4567 58.4100 78.9517 84.6932 95.7763 127.4473 157.2914 182.9764 217.3632 247.2226 254.1411 255.5473 262.9071 268.7995 288.7756 293.3236 309.4058 347.2022 384.5327 399.9425 424.2033 431.4842 438.2942 476.0637 503.3911 520.0103 532.2546 545.1240 561.5542 616.1925 644.6015 662.8050 686.4647 701.5522 723.2711 750.1002 804.3565 821.4674 826.2128 834.8433 872.3303 901.3331 918.5473 932.2197 937.0983 945.6039 948.5429 952.3555 954.8403 985.1491 986.2097 991.1361 1003.2290 1006.3061 1044.3989 1077.1325 1083.7941 1096.3413 1099.0464 1113.5509 1123.8560 1156.3373 1178.9232 1182.0270 1183.5327 1215.2245 1218.5844 1234.4943 1240.5577 1262.9179 1286.7319 1300.3205 1306.8190 1348.3186 1360.6735 1389.9224 1399.5100 1419.4990 1420.4649 1428.6969 1439.5788 1448.6796 1452.4310 1458.4410 1460.3125 1466.0547 1467.2855 1468.9393 1474.2188 1482.8791 1483.5576 1499.2272 1576.7614 1590.3745 1596.3072 1609.3925 3022.1697 3024.5438 3025.2415 3029.3807 3068.5707 3099.4034 3125.9907 3136.1989 3138.1311 3138.8933 3139.7852 3142.9078 3144.2378 3148.0804 3150.3531 3151.7180 3153.8805 3159.5041 3160.2189 3178.7398 3179.6072</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.4041 8.8969 3.5194 3.0750 5.0112 5.6622 4.4219 3.6321 6.3880 1.6332 1.7402 4.5207 4.0549 1.1836 3.0748 1.2618 4.7156 3.2918 2.3840 4.5751 2.6042 2.4010 2.5529 3.2113 2.1561 2.9402 2.9945 4.3376 6.5914 6.0486 6.8532 4.7264 5.2306 5.2383 6.4203 2.0303 2.3080 3.3274 5.2202 2.4125 1.7461 2.0457 3.2744 1.5790 2.4117 1.5905 1.6667 1.5307 2.4586 1.6731 1.9814 2.1547 5.2751 6.1368 2.1911 1.3635 1.3643 1.1978 1.5170 1.4594 1.3285 1.3750 1.1201 2.0369 1.6169 1.2866 1.1593 1.2185 1.1413 1.7269 2.9715 1.8698 3.5667 1.6600 1.3749 1.4025 1.3581 8.2044 6.9008 8.5747 1.1423 1.1460 2.8183 3.0028 1.0493 1.1351 1.1005 1.1256 1.0642 2.0121 1.1922 2.4290 1.0802 1.0592 1.0534 5.8790 6.3343 6.2833 6.5421 1.0330 1.0324 1.0499 1.0406 1.0578 1.1078 1.0904 1.0967 1.1018 1.1037 1.0892 1.1046 1.1047 1.0932 1.1052 1.1095 1.1049 1.0925 1.0907 1.0987 1.0976</array>
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                  <atom elementType="H"
                        id="a41"
                        x3="6.1325"
                        y3="2.40945"
                        z3="0.76638"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.485134"
                        y3="3.131944"
                        z3="0.95312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.10599999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21BrN3/c1-21(2,3)13-15-7-5-9-17(11-15)20-19-16-8-4-6-14(10-16)12-18/h4-11H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,20,13,19,11,18,14,17,10,21,5,16,9,15,12,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.2,21.4/rA:42BrN4N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s9;s9;s3s10;s11;s12s13;s4;;s15s16;s15;s16;s18s19;s1s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
