<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.2228"
                        y3="-2.3669"
                        z3="-1.1892"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.9426"
                        y3="-2.1843"
                        z3="-0.0529"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3532"
                        y3="-0.5474"
                        z3="0.0920"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4295"
                        y3="-2.7383"
                        z3="0.8685"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0990"
                        y3="-0.9559"
                        z3="-0.0311"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2236"
                        y3="-1.2116"
                        z3="0.7422"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6698"
                        y3="-3.2498"
                        z3="1.8171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1923"
                        y3="-3.4061"
                        z3="-0.4988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0395"
                        y3="-2.7781"
                        z3="1.3008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2669"
                        y3="-3.1720"
                        z3="-0.9322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8603"
                        y3="0.2521"
                        z3="0.5230"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0739"
                        y3="1.5571"
                        z3="0.4735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2452"
                        y3="0.4057"
                        z3="-0.0944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5761"
                        y3="-0.7484"
                        z3="0.8531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1747"
                        y3="2.3514"
                        z3="-0.6488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2495"
                        y3="0.9760"
                        z3="0.6591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.2876"
                        y3="1.9006"
                        z3="1.5527"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4495"
                        y3="-0.0303"
                        z3="-1.3864"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7548"
                        y3="-0.0759"
                        z3="0.2106"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.4552"
                        y3="3.5455"
                        z3="-0.6941"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.5171"
                        y3="1.1167"
                        z3="0.0943"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.4319"
                        y3="3.0947"
                        z3="1.5072"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.7172"
                        y3="0.1105"
                        z3="-1.9513"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.5481"
                        y3="-0.7378"
                        z3="-0.7210"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.0374"
                        y3="1.2379"
                        z3="0.5722"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.3481"
                        y3="3.9173"
                        z3="0.3838"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.7510"
                        y3="0.6840"
                        z3="-1.2110"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.6347"
                        y3="-0.0797"
                        z3="-1.2971"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.1240"
                        y3="1.8960"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.9227"
                        y3="1.2371"
                        z3="-0.9383"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3896"
                        y3="-3.0472"
                        z3="1.2830"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8283"
                        y3="-0.7231"
                        z3="-1.0724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1347"
                        y3="-0.8228"
                        z3="1.7640"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6431"
                        y3="-4.3451"
                        z3="1.8678"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.5047"
                        y3="-2.8739"
                        z3="2.8337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8819"
                        y3="-3.0095"
                        z3="-1.2515"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.3826"
                        y3="-4.4838"
                        z3="-0.4280"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4865"
                        y3="-2.0684"
                        z3="2.0057"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.7339"
                        y3="-3.6276"
                        z3="1.2774"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.8222"
                        y3="-4.1186"
                        z3="-0.9228"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.2955"
                        y3="-2.8278"
                        z3="-1.9735"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.0497"
                        y3="0.0525"
                        z3="1.5892"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4724"
                        y3="-0.9119"
                        z3="-0.8523"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.4485"
                        y3="-0.3302"
                        z3="1.8614"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.8391"
                        y3="-1.7939"
                        z3="1.0200"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.7669"
                        y3="2.0869"
                        z3="-1.5168"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.0767"
                        y3="1.3171"
                        z3="1.6754"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.2266"
                        y3="1.2840"
                        z3="2.4435"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6733"
                        y3="-0.4423"
                        z3="-2.0198"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.5154"
                        y3="4.1834"
                        z3="-1.5712"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.3217"
                        y3="1.5642"
                        z3="0.6704"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.0550"
                        y3="3.3856"
                        z3="2.3479"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.8974"
                        y3="-0.2171"
                        z3="-2.9711"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.4242"
                        y3="1.7649"
                        z3="1.2980"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.9093"
                        y3="4.8463"
                        z3="0.3480"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.7373"
                        y3="0.7958"
                        z3="-1.6517"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.2669"
                        y3="-0.5789"
                        z3="-2.0270"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.3479"
                        y3="2.9215"
                        z3="0.2753"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.7686"
                        y3="1.7497"
                        z3="-1.3868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C 27 H 29 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.7552999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17264.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=000131842.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">24 5 9 10 6 14 43 6 7 8 31 6 11 32 33 9 34 35 10 36 37 38 39 40 41 12 13 42 15 17 16 18 19 44 45 20 46 21 47 22 48 23 49 24 25 26 50 27 51 26 52 27 53 28 29 54 55 56 30 57 30 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.726 1.4903 1.4814 1.485 1.4628 1.4544 1.0192 1.5457 1.5395 1.54 1.0904 1.5533 1.5316 1.1008 1.0969 1.5379 1.0968 1.0964 1.5401 1.0952 1.0967 1.0956 1.0974 1.0975 1.0971 1.5244 1.524 1.1011 1.3786 1.3787 1.379 1.3788 1.5015 1.099 1.0909 1.3949 1.0836 1.3948 1.0859 1.3949 1.0851 1.395 1.0832 1.3912 1.3916 1.3948 1.0862 1.3949 1.0861 1.3949 1.0861 1.3949 1.0862 1.3949 1.3948 1.0865 1.0859 1.086 1.3949 1.087 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 9 6 6 14 6 6 6 7 7 8 2 2 2 6 6 11 3 3 3 4 4 5 4 4 4 9 9 34 4 4 4 10 10 36 2 2 2 7 7 38 2 2 2 8 8 40 5 5 5 12 12 13 11 11 15 11 11 16 3 3 3 19 19 44 12 12 20 13 13 21 12 12 22 13 13 23 14 14 24 15 15 26 16 16 27 17 17 26 18 18 27 1 1 19 19 19 29 20 20 22 21 21 23 24 24 30 25 25 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 10 10 14 43 43 7 8 31 8 31 31 6 11 32 11 32 32 4 5 33 5 33 33 9 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 12 13 42 13 42 42 15 17 17 16 18 18 19 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 25 25 26 50 50 27 51 51 26 52 52 27 53 53 19 28 28 29 54 54 22 55 55 23 56 56 30 57 57 30 58 58 29 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">110.7353 107.4165 107.7123 110.7287 109.8611 109.7001 106.4635 109.5868 115.3504 107.0385 107.4806 110.5035 110.7065 111.9638 107.4379 111.8987 107.2393 107.3165 112.4529 111.1917 108.4028 108.4638 106.5459 109.6585 109.0993 110.054 110.4816 110.0901 109.8919 107.2092 109.2606 110.8661 110.0038 110.3737 109.3875 106.9167 111.8062 110.7914 109.4014 110.2461 109.4677 104.891 111.4434 109.7775 109.9665 110.2354 109.8458 105.3992 114.0175 112.6192 107.0271 111.6745 105.9827 104.7275 118.8117 118.82 122.3684 118.8237 118.8407 122.3356 111.9784 109.2633 114.5338 108.2585 107.7858 104.6142 118.813 123.4661 117.7021 118.8363 121.6971 119.4665 118.8112 122.2132 118.9626 118.8285 124.1948 116.9216 121.407 118.1037 120.4893 120.0123 120.0257 119.961 120.0002 120.0021 119.9977 120.0085 119.9975 119.9937 120.0061 120.0346 119.9564 121.5516 118.6919 119.7566 119.7607 121.1223 119.117 119.9867 120.0133 120.0 119.9933 120.0044 120.0022 119.9996 120.9111 119.0893 119.989 120.0076 120.0034 120.0047 120.0113 119.984</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="183">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 14 43 43 43 6 6 6 43 43 43 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 6 7 7 7 31 31 31 2 2 2 11 11 11 32 32 32 2 2 2 6 6 6 32 32 32 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 13 13 42 42 5 5 12 12 42 42 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 3 3 44 44 45 45 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 14 14 25 25 14 14 24 24 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 1 1 19 19 19 19 54 54 24 24 57 57 25 25 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="183">6 11 32 6 11 32 7 38 39 7 38 39 8 40 41 8 40 41 4 5 33 4 5 33 19 44 45 19 44 45 3 5 33 3 5 33 3 5 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 3 4 33 3 4 33 3 4 33 12 13 42 12 13 42 12 13 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 17 15 17 15 17 16 18 16 18 16 18 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 26 52 26 52 27 53 27 53 1 28 1 28 29 54 29 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 30 57 30 57 30 58 30 58 29 59 29 59 28 59 28 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="183">-47.5532 78.0642 -164.3496 69.8143 -164.5683 -46.9821 63.4763 -59.9319 -175.0921 -53.7096 -177.1178 67.7219 -53.7964 -176.2166 68.2604 65.5254 -56.8948 -172.4178 60.4374 -177.7086 -57.0946 -60.8899 60.9641 -178.4218 179.9311 60.0011 -56.9552 -58.6467 -178.5766 64.467 -168.3083 68.3008 -49.6806 76.2583 -47.1326 -165.1139 -49.1903 -172.5812 69.4375 -53.286 -174.1746 67.6248 63.8549 -57.0337 -175.2343 -177.4208 61.6906 -56.51 62.5549 -59.3062 -177.3512 -52.5115 -174.3726 67.5824 -169.2568 68.8821 -49.1629 -140.9206 -16.7744 99.2082 93.4254 -142.4284 -26.4457 -24.0017 100.1445 -143.8729 175.8399 47.2536 -67.3055 -59.1996 172.2141 57.655 58.1812 -70.4052 175.0358 -9.8057 113.9101 -131.1989 111.0609 -125.2233 -10.3323 -131.076 -7.3602 107.5308 -10.2662 111.8902 -132.3927 111.8913 -125.9523 -10.2352 -130.7379 -8.5815 107.1356 -90.0067 89.9997 39.0574 -140.9361 152.5353 -27.4582 -150.0084 29.9975 80.1945 -99.7997 -34.0625 145.9434 -179.9975 1.6206 -0.0042 -178.3861 -179.9986 1.3285 0.0081 -178.6649 179.9997 -0.0802 -0.0064 179.9137 179.9956 2.7836 0.0018 -177.2103 89.9833 -89.9968 -149.5009 30.519 -36.8661 143.1538 0.0016 -179.6272 178.477 -1.1518 0.0086 179.9376 -179.9133 0.0157 -0.0093 -179.8139 178.7075 -1.0971 0.0007 -179.3826 177.4146 -1.9687 0.029 -179.969 -179.9913 0.0106 179.9801 0.0339 -0.0002 -179.9464 -0.003 -179.9184 179.626 -0.2894 -0.0064 179.8461 -179.9353 -0.0829 0.0069 179.9223 179.8115 -0.2731 0.0016 -179.8508 179.3854 -0.4671 179.9849 -0.0043 -0.017 179.9938 -0.0039 -179.9687 179.9434 -0.0214 0.0129 179.9937 -179.9976 -0.0169 -0.0024 -179.9832 179.9624 -0.0184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="183">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 147869 LenC2= 25162 LenP2D= 76504.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 6.75D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 31 out of a maximum of 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00124 0.00130 0.00315 0.00444 0.00553 0.00599 0.00635 0.00748 0.01033 0.01408 0.01599 0.01663 0.01776 0.02115 0.02140 0.02151 0.02152 0.02156 0.02157 0.02157 0.02159 0.02160 0.02160 0.02163 0.02168 0.02176 0.02186 0.02196 0.02203 0.02206 0.02244 0.02253 0.02269 0.02283 0.02306 0.02324 0.02356 0.02457 0.02524 0.02943 0.03512 0.03673 0.03941 0.04266 0.04458 0.04628 0.04689 0.04783 0.05036 0.05132 0.05216 0.05342 0.05558 0.05594 0.05800 0.05956 0.06647 0.06759 0.07311 0.07500 0.07655 0.07754 0.08033 0.08302 0.08793 0.09229 0.09396 0.09756 0.10020 0.11488 0.12578 0.12872 0.13438 0.13657 0.15181 0.15454 0.15940 0.15982 0.15991 0.15995 0.15998 0.16000 0.16000 0.16001 0.16005 0.16011 0.16065 0.16085 0.16945 0.17370 0.18903 0.19924 0.20484 0.21237 0.21993 0.21997 0.22017 0.22024 0.22099 0.22328 0.23162 0.23292 0.23652 0.24265 0.24931 0.25364 0.25431 0.25918 0.26498 0.27054 0.27434 0.27849 0.28120 0.29267 0.29574 0.31327 0.31376 0.32106 0.32928 0.33503 0.33516 0.33686 0.33790 0.33921 0.33963 0.33980 0.34018 0.34023 0.34067 0.34149 0.34248 0.34352 0.34471 0.34732 0.35023 0.35158 0.35226 0.35258 0.35260 0.35263 0.35270 0.35272 0.35275 0.35288 0.35315 0.35401 0.35540 0.35657 0.35967 0.37533 0.38393 0.41549 0.42419 0.42436 0.42983 0.43296 0.43506 0.43751 0.44386 0.46128 0.46400 0.46452 0.46527 0.46595 0.47137 0.47282 0.48303 0.48927 0.49181 0.50745 0.96783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10984199D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00095073 0.00000065</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="360">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="360">3.48076 2.82835 2.82224 2.82315 2.78663 2.78482 1.94343 2.96484 2.93512 2.93291 2.09076 2.98570 2.95384 2.09739 2.09763 2.97129 2.09135 2.09417 2.97086 2.09217 2.09022 2.08539 2.08792 2.08815 2.09095 2.90933 2.90277 2.09637 2.68100 2.67621 2.68028 2.67852 2.88715 2.09757 2.10315 2.66640 2.07157 2.66885 2.07476 2.67227 2.07471 2.66952 2.06726 2.67152 2.68325 2.67523 2.07173 2.67193 2.07134 2.66946 2.07108 2.67199 2.07164 2.66109 2.66649 2.06953 2.07088 2.07106 2.67078 2.06718 2.67222 2.07011 2.06995 1.94593 1.90613 1.90044 2.04114 1.97365 1.96597 1.88964 1.91988 1.90670 1.91165 1.91446 1.92122 1.93401 1.95745 1.85465 1.95662 1.87700 1.87844 2.02033 1.92302 1.86048 1.87664 1.86960 1.91148 1.88247 1.92183 1.91484 1.93948 1.93827 1.86728 1.87721 1.92560 1.91355 1.94318 1.94160 1.86317 1.93550 1.89912 1.87092 1.95293 1.93894 1.86302 1.94278 1.88117 1.88390 1.93830 1.94274 1.87197 1.92488 2.00024 1.87304 1.92928 1.85856 1.87070 2.11076 2.10551 2.06690 2.06774 2.15000 2.06434 1.95618 1.87057 1.99065 1.89662 1.89927 1.84508 2.10849 2.08707 2.08736 2.11592 2.08100 2.08621 2.11240 2.08415 2.08661 2.10755 2.09146 2.08350 2.14477 2.10088 2.03728 2.09934 2.09055 2.09324 2.09362 2.09307 2.09649 2.09522 2.09276 2.09519 2.10205 2.08873 2.09236 2.09167 2.04252 2.14895 2.11997 2.04178 2.12144 2.08397 2.10019 2.09900 2.08286 2.10026 2.10005 2.07382 2.09689 2.11247 2.09710 2.08934 2.09674 2.08924 2.08637 2.10758 -1.04521 1.15592 -3.07919 1.05572 -3.02632 -0.97826 0.99123 -1.16400 3.11052 -1.11305 3.01490 1.00624 -1.10106 3.05256 1.03585 1.02754 -1.10203 -3.11874 1.09024 -3.05939 -0.98678 -1.23666 0.89689 2.96951 2.77502 0.69565 -1.34017 -1.17785 3.02597 0.99015 -3.07839 1.04681 -1.00638 1.11642 -1.04157 -3.09477 -0.99426 3.13093 1.07774 -1.10422 3.05990 1.00918 0.98933 -1.12973 3.10273 3.09973 0.98067 -1.07005 1.00509 -1.11745 3.11857 -1.06985 3.09079 1.04363 3.10703 0.98449 -1.06268 -2.20947 0.00677 2.03257 1.87211 -2.19483 -0.16903 -0.18933 2.02691 -2.23047 3.02494 0.83454 -1.24051 -1.06945 3.02334 0.94829 0.99114 -1.19926 3.00888 0.09093 2.21493 -1.98789 2.19898 -1.96020 0.12016 -2.00780 0.11621 2.19657 0.05467 2.15079 -2.04793 2.16620 -2.02086 0.06360 -2.04112 0.05500 2.13946 -1.28982 1.85906 0.94025 -2.19405 2.96655 -0.16775 -2.70392 0.48912 1.39117 -1.69898 -0.62755 2.56548 3.13881 -0.02781 -0.00991 3.10665 -3.13744 0.01237 0.01127 -3.12211 -3.08666 0.04313 0.00605 3.13584 3.08114 -0.10018 -0.00911 3.09276 2.69238 -0.47418 -1.52683 1.58980 0.47433 -2.69223 0.00191 3.13229 -3.11465 0.01573 0.00134 -3.14155 -3.12842 0.01188 -0.00460 3.14093 3.12877 -0.00889 0.00484 3.13609 -3.09721 0.03405 -0.00689 3.12325 -3.12436 0.00578 -3.12123 0.01756 -0.00311 3.13568 0.00496 3.13847 -3.12540 0.00811 -0.00575 -3.14090 3.13714 0.00199 -0.00363 -3.13715 3.13402 0.00050 0.00271 3.13786 -3.12852 0.00663 3.12750 -0.01338 -0.00294 3.13936 -0.00226 3.13610 -3.14092 -0.00255 -0.00270 3.14050 3.13817 -0.00181 0.00523 -3.13799 -3.13311 0.00685</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">0.000137 0.000017 0.007714 0.000951</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">-5.748119e-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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">24 5 9 10 6 14 43 6 7 8 31 6 11 32 33 9 34 35 10 36 37 38 39 40 41 12 13 42 15 17 16 18 19 44 45 20 46 21 47 22 48 23 49 24 25 26 50 27 51 26 52 27 53 28 29 54 55 56 30 57 30 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8419 1.4967 1.4935 1.4939 1.4746 1.4737 1.0284 1.5689 1.5532 1.552 1.1064 1.58 1.5631 1.1099 1.11 1.5723 1.1067 1.1082 1.5721 1.1071 1.1061 1.1035 1.1049 1.105 1.1065 1.5396 1.5361 1.1094 1.4187 1.4162 1.4183 1.4174 1.5278 1.11 1.1129 1.411 1.0962 1.4123 1.0979 1.4141 1.0979 1.4126 1.0939 1.4137 1.4199 1.4157 1.0963 1.4139 1.0961 1.4126 1.096 1.414 1.0963 1.4082 1.411 1.0951 1.0959 1.096 1.4133 1.0939 1.4141 1.0955 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 9 6 6 14 6 6 6 7 7 8 2 2 2 6 6 11 3 3 3 4 4 5 4 4 4 9 9 34 4 4 4 10 10 36 2 2 2 7 7 38 2 2 2 8 8 40 5 5 5 12 12 13 11 11 15 11 11 16 3 3 3 19 19 44 12 12 20 13 13 21 12 12 22 13 13 23 14 14 24 15 15 26 16 16 27 17 17 26 18 18 27 1 1 19 19 19 29 20 20 22 21 21 23 24 24 30 25 25 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 10 10 14 43 43 7 8 31 8 31 31 6 11 32 11 32 32 4 5 33 5 33 33 9 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 12 13 42 13 42 42 15 17 17 16 18 18 19 44 45 44 45 45 20 46 46 21 47 47 22 48 48 23 49 49 24 25 25 26 50 50 27 51 51 26 52 52 27 53 53 19 28 28 29 54 54 22 55 55 23 56 56 30 57 57 30 58 58 29 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">111.4935 109.2135 108.8873 116.9485 113.0816 112.6416 108.2685 110.0009 109.2461 109.5294 109.6904 110.0776 110.8104 112.1535 106.2634 112.1061 107.5442 107.6268 115.7564 110.181 106.5977 107.5236 107.1204 109.5199 107.8579 110.1129 109.7122 111.1243 111.0545 106.9874 107.556 110.3286 109.6384 111.3363 111.2456 106.7516 110.8958 108.8113 107.196 111.8949 111.0933 106.7434 111.3131 107.7829 107.9396 111.0563 111.3108 107.2557 110.2877 114.6056 107.3174 110.5397 106.4878 107.1833 120.9375 120.6367 118.4245 118.4728 123.1858 118.278 112.0809 107.1755 114.056 108.6683 108.82 105.7152 120.8075 119.5804 119.5967 121.2332 119.2324 119.531 121.0314 119.4129 119.5541 120.7535 119.8318 119.376 122.8865 120.3717 116.7273 120.2835 119.7797 119.9337 119.9555 119.9242 120.1202 120.0473 119.9066 120.0457 120.4386 119.6755 119.8832 119.8437 117.0277 123.1255 121.4653 116.9852 121.5494 119.4025 120.3319 120.264 119.3388 120.3358 120.3243 118.8212 120.1429 121.0359 120.1551 119.7101 120.1346 119.7044 119.5399 120.7556</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="182">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="182">9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 14 43 43 43 6 6 6 43 43 43 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 6 7 7 7 31 31 31 2 2 2 11 11 11 32 32 32 2 2 2 6 6 6 32 32 32 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 13 13 42 42 5 5 12 12 42 42 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 3 3 44 44 45 45 12 12 46 46 13 13 47 47 12 12 48 48 13 13 49 49 14 14 25 25 14 14 24 24 15 15 50 50 16 16 51 51 17 17 52 52 18 18 53 53 1 1 19 19 19 19 54 54 24 24 57 57 25 25 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="182">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="182">5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="182">6 11 32 6 11 32 7 38 39 7 38 39 8 40 41 8 40 41 4 5 33 4 5 33 19 44 45 19 44 45 3 5 33 3 5 33 3 5 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 3 4 33 3 4 33 3 4 33 12 13 42 12 13 42 12 13 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 17 15 17 15 17 16 18 16 18 16 18 20 46 20 46 22 48 22 48 21 47 21 47 23 49 23 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 26 52 26 52 27 53 27 53 1 28 1 28 29 54 29 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 30 57 30 57 30 58 30 58 29 59 29 59 28 59 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="182">-59.8864 66.2295 -176.4248 60.4885 -173.3956 -56.05 56.7935 -66.6925 178.2197 -63.7728 172.7412 57.6534 -63.086 174.8986 59.3498 58.8736 -63.1418 -178.6906 62.4664 -175.2903 -56.5381 -70.8553 51.388 170.1403 158.9968 39.8576 -76.786 -67.4855 173.3752 56.7317 -176.3785 59.9778 -57.6615 63.9659 -59.6778 -177.3171 -56.9671 179.3892 61.75 -63.2671 175.3196 57.822 56.6842 -64.729 177.7733 177.6016 56.1883 -61.3093 57.5872 -64.0254 178.6808 -61.2981 177.0893 59.7955 178.0195 56.4069 -60.8869 -126.5934 0.3879 116.4579 107.2643 -125.7544 -9.6845 -10.848 116.1333 -127.7967 173.3163 47.8157 -71.0758 -61.275 173.2245 54.333 56.7882 -68.7123 172.3961 5.2097 126.9062 -113.8975 125.9922 -112.3113 6.8849 -115.0382 6.6582 125.8545 3.1325 123.2312 -117.3377 124.1144 -115.7869 3.6442 -116.9476 3.1511 122.5822 -73.9013 106.5163 53.8726 -125.7098 169.9709 -9.6115 -154.9231 28.0243 79.7082 -97.3444 -35.9562 146.9911 179.8407 -1.5935 -0.5679 177.9979 -179.7619 0.709 0.6454 -178.8837 -176.8524 2.4712 0.3468 179.6704 176.5361 -5.74 -0.5219 177.202 154.262 -27.1685 -87.4807 91.0888 27.177 -154.2535 0.1095 179.467 -178.4561 0.9014 0.0765 -179.9977 -179.2451 0.6807 -0.2633 179.9623 179.2652 -0.5092 0.2773 179.6849 -177.4569 1.9507 -0.3945 178.9492 -179.0127 0.331 -178.8331 1.0059 -0.178 179.661 0.2841 179.8209 -179.0725 0.4644 -0.3295 -179.9603 179.7448 0.114 -0.2081 -179.7454 179.566 0.0287 0.1554 179.7862 -179.251 0.3798 179.1923 -0.7668 -0.1687 179.8723 -0.1296 179.6853 -179.9613 -0.1464 -0.1547 179.9375 179.804 -0.1038 0.2999 -179.7935 -179.5143</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="182">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.2228"
                                 y3="-2.3669"
                                 z3="-1.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.9426"
                                 y3="-2.1843"
                                 z3="-0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3532"
                                 y3="-0.5474"
                                 z3="0.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4295"
                                 y3="-2.7383"
                                 z3="0.8685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0990"
                                 y3="-0.9559"
                                 z3="-0.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2236"
                                 y3="-1.2116"
                                 z3="0.7422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6698"
                                 y3="-3.2498"
                                 z3="1.8171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1923"
                                 y3="-3.4061"
                                 z3="-0.4988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0395"
                                 y3="-2.7781"
                                 z3="1.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
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                                 id="a27"
                                 x3="5.7510"
                                 y3="0.6840"
                                 z3="-1.2110">
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.1240"
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.9227"
                                 y3="1.2371"
                                 z3="-0.9383">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3896"
                                 y3="-3.0472"
                                 z3="1.2830">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8283"
                                 y3="-0.7231"
                                 z3="-1.0724">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1347"
                                 y3="-0.8228"
                                 z3="1.7640">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6431"
                                 y3="-4.3451"
                                 z3="1.8678">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.5047"
                                 y3="-2.8739"
                                 z3="2.8337">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8819"
                                 y3="-3.0095"
                                 z3="-1.2515">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.3826"
                                 y3="-4.4838"
                                 z3="-0.4280">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.4865"
                                 y3="-2.0684"
                                 z3="2.0057">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="2.7339"
                                 y3="-3.6276"
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                           <atom elementType="H"
                                 id="a40"
                                 x3="1.8222"
                                 y3="-4.1186"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.2955"
                                 y3="-2.8278"
                                 z3="-1.9735">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.0497"
                                 y3="0.0525"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.4724"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.4485"
                                 y3="-0.3302"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.8391"
                                 y3="-1.7939"
                                 z3="1.0200">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.7669"
                                 y3="2.0869"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.0767"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.6733"
                                 y3="-0.4423"
                                 z3="-2.0198">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.5154"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.3217"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.0550"
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                           </atom>
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                                 id="a53"
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                                 id="a55"
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                           </atom>
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                           </atom>
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                                 id="a57"
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                              </property>
                           </atom>
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                                 id="a58"
                                 x3="-5.3479"
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.7686"
                                 y3="1.7497"
                                 z3="-1.3868">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.7552999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2314032 0.1024329 0.0807813</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7946 -0.6167 0.8351</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0732</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.1372 -177.8216 -173.2870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0281 1.2110 -0.0357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0553 0.2603 4.7949 -8.0281 1.2110 -0.0357</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.6630 65.6141 15.9255 1.1143 86.2144 -25.2072 39.2930 24.7631 6.9247 -1.0353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11412.6663 -4729.6909 -1370.7435 -271.2453 149.8214 -375.9579 -84.3696 -128.7588 -26.6814 -2833.0217 -2124.9044 -1051.3809 -5.0974 -50.4987 -69.4357</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.801697"
                                 y3="-1.979364"
                                 z3="0.70516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.915007"
                                 y3="-2.246017"
                                 z3="-0.270562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.438664"
                                 y3="-0.91605"
                                 z3="-0.09023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.236805"
                                 y3="-2.922779"
                                 z3="0.993884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.064477"
                                 y3="-1.028248"
                                 z3="-0.086848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.270974"
                                 y3="-1.386419"
                                 z3="0.677724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.006396"
                                 y3="-3.210083"
                                 z3="1.879506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.132827"
                                 y3="-3.734007"
                                 z3="-0.325163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.288227"
                                 y3="-2.855705"
                                 z3="1.040709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.162445"
                                 y3="-3.254374"
                                 z3="-1.076007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.844231"
                                 y3="0.136401"
                                 z3="0.605154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.988001"
                                 y3="1.41577"
                                 z3="0.622552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.229475"
                                 y3="0.423083"
                                 z3="0.006442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.761269"
                                 y3="-1.0781"
                                 z3="0.539166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.781603"
                                 y3="2.171421"
                                 z3="-0.560313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.209298"
                                 y3="1.033151"
                                 z3="0.830738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.394363"
                                 y3="1.870566"
                                 z3="1.825196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.558363"
                                 y3="0.163167"
                                 z3="-1.347564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.802793"
                                 y3="-0.135837"
                                 z3="-0.062148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.006397"
                                 y3="3.341734"
                                 z3="-0.541926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.479604"
                                 y3="1.382704"
                                 z3="0.322105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.397721"
                                 y3="3.041756"
                                 z3="1.849737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.825943"
                                 y3="0.513843"
                                 z3="-1.863165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.188539"
                                 y3="-0.415372"
                                 z3="-0.050293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.405142"
                                 y3="1.097933"
                                 z3="-0.641672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.603221"
                                 y3="3.781639"
                                 z3="0.664061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.792525"
                                 y3="1.126552"
                                 z3="-1.032759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.15461"
                                 y3="0.459292"
                                 z3="-0.583832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.349716"
                                 y3="1.996395"
                                 z3="-1.181668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.727345"
                                 y3="1.678343"
                                 z3="-1.157266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.156857"
                                 y3="-3.203141"
                                 z3="1.540682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.785607"
                                 y3="-0.687307"
                                 z3="-1.105594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.295695"
                                 y3="-0.853017"
                                 z3="1.650868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.014559"
                                 y3="-4.272013"
                                 z3="2.190972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.955097"
                                 y3="-2.601786"
                                 z3="2.804397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.037717"
                                 y3="-3.579511"
                                 z3="-0.944067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.085253"
                                 y3="-4.814674"
                                 z3="-0.094192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.953624"
                                 y3="-2.159931"
                                 z3="1.580111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.88342"
                                 y3="-3.760649"
                                 z3="0.822575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.842383"
                                 y3="-4.102174"
                                 z3="-1.275881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.914837"
                                 y3="-2.795119"
                                 z3="-2.051752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.998765"
                                 y3="-0.153462"
                                 z3="1.66476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.426681"
                                 y3="-1.224139"
                                 z3="-1.071342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.643533"
                                 y3="-0.83674"
                                 z3="1.616177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.15571"
                                 y3="-2.118225"
                                 z3="0.504703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.259298"
                                 y3="1.854981"
                                 z3="-1.494868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.969313"
                                 y3="1.246555"
                                 z3="1.880637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.558728"
                                 y3="1.308425"
                                 z3="2.75382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.838792"
                                 y3="-0.347876"
                                 z3="-1.99392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.147592"
                                 y3="3.917635"
                                 z3="-1.464046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.220784"
                                 y3="1.853294"
                                 z3="0.97834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.84891"
                                 y3="3.376667"
                                 z3="2.790698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.063437"
                                 y3="0.299941"
                                 z3="-2.911801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.333044"
                                 y3="1.321355"
                                 z3="-0.647941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.21297"
                                 y3="4.69206"
                                 z3="0.679854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.776592"
                                 y3="1.394653"
                                 z3="-1.433827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.215029"
                                 y3="0.192778"
                                 z3="-0.550485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.011447"
                                 y3="2.94291"
                                 z3="-1.617224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.468735"
                                 y3="2.367018"
                                 z3="-1.576673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.7552999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2316060 0.0928410 0.0742198</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= 346 347 348 348 350 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 147869 LenC2= 24930 LenP2D= 75683.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 6.55D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 343 343 343 344 344 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1613.58050948594</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1613.73615057281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155641086879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.06496371796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328813145143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.06767803575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002714317791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09829134706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030613311308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09926212418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000970777128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09932109445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058970264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09934325017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022155719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09965942021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316170046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09968979243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030372220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09968336781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006424626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969107675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007708939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969127035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969127232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969127272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969127278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09969127276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1614.09969127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.608769034497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.966920645723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.648064314392e+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=      424928 IEndB=      424928 NGot=   939524096 MDV=   939250131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250131 LenY=   939115734</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.06032183e-01 -2.42620456e-01 3.28554509e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009370449 -0.044559331 -0.013064239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726727 -0.001627067 -0.003348810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175725 0.006345731 0.002102077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022179696 -0.012549491 0.000568320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004692765 0.001609024 0.001250583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005216813 -0.007633534 -0.003007882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005431960 -0.005545223 0.007039650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009255270 -0.005116728 0.000245694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011068034 -0.001357554 0.003918657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005992081 -0.001806433 -0.006964064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014418951 0.001852221 0.011369872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021883405 -0.041408571 -0.001009620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044060509 -0.008962996 0.013427374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014258591 0.008583245 0.009326196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006212866 0.017800208 -0.018714956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015835671 0.006693579 0.007532969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011369019 0.013309681 0.014999024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013667589 0.000147599 -0.025316772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021247423 -0.008887774 0.013565276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524692 0.007112400 -0.009431770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010627246 0.006168890 0.007060312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007452248 0.002395121 0.009959618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045418 -0.002189918 -0.011328313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014592780 0.034000549 0.003558332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006982947 0.012444008 0.000147821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007464090 0.011691325 -0.000260066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013074319 0.001074358 -0.005120653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010497598 -0.004161383 -0.010595220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830019 0.013059179 0.004317123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007041437 0.004758801 -0.003706313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008660428 0.003799362 0.000862631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176528 -0.001430655 -0.005739119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000750779 0.005411113 0.006260436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358496 -0.006748035 0.001281029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186724 0.001492006 0.006827059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007088851 0.001934397 -0.004428754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389154 -0.005488773 0.000912500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029987 0.007666537 -0.000341583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004831136 -0.002827786 -0.004689719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005882113 -0.002629081 0.003521643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002669137 0.005482179 -0.004835827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631193 -0.002577630 0.006705535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399488 -0.000103388 -0.012081897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004127186 0.004642400 0.003830360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763422 -0.014686721 0.000147616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007264858 -0.005489390 -0.001891521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003797483 0.001343344 0.006346095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001652319 -0.006119606 0.004416860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007605355 -0.004687838 0.001795084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328558 0.004442703 -0.005338349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005565925 0.002896973 0.003390964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127093 0.002678690 0.005695144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661607 -0.002253530 -0.006469523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006139568 -0.000514745 0.003128804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471275 0.006269482 -0.000074653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006561036 0.000569196 -0.002612391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021118 -0.004425399 -0.003549408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558364 0.006129865 0.001563532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156807 0.001984413 -0.003152774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044559331</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009743850</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">-1614.13903168747</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904552176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013834290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904547917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904559927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904560635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904560859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904560867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13904560857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000104</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">-1614.13904561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.606664954569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.816417184067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.574007293086e+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=      424928 IEndB=      424928 NGot=   939524096 MDV=   939250131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250131 LenY=   939115734</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="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-100.698494 -13.985923 -13.982473 -9.961844 -9.928689 -9.928009 -9.925660 -9.922869 -9.918000 -9.915290 -9.914375 -9.913254 -9.912502 -9.912290 -9.907349 -9.907020 -9.903455 -9.903064 -9.902487 -9.902343 -9.901528 -9.900455 -9.899056 -9.897809 -9.897123 -9.896706 -9.895295 -9.893713 -9.893293 -9.893167 -9.177513 -7.002961 -6.989740 -6.989379 -0.857040 -0.825168 -0.800954 -0.780637 -0.765341 -0.752615 -0.724164 -0.715311 -0.694623 -0.676383 -0.671183 -0.666930 -0.664724 -0.664063 -0.660366 -0.614505 -0.598784 -0.561574 -0.559747 -0.550054 -0.543296 -0.540032 -0.533302 -0.531859 -0.527123 -0.504080 -0.467409 -0.462332 -0.459724 -0.453108 -0.447658 -0.441914 -0.431390 -0.422590 -0.411760 -0.404964 -0.402365 -0.394471 -0.389379 -0.388784 -0.384941 -0.377507 -0.374220 -0.371673 -0.368463 -0.365238 -0.362977 -0.354411 -0.352367 -0.350601 -0.343153 -0.332913 -0.332536 -0.325199 -0.319211 -0.317565 -0.312262 -0.309648 -0.306532 -0.305063 -0.298051 -0.294717 -0.294090 -0.284564 -0.284368 -0.281171 -0.273198 -0.266080 -0.264302 -0.227309 -0.222742 -0.220999 -0.216535 -0.215774 -0.205733 -0.172420 -0.157583 -0.042578 -0.040033 -0.038215 -0.036269 -0.028227 -0.021435 -0.014008 0.051363 0.066430 0.070895 0.077770 0.087946 0.092431 0.095526 0.099367 0.102485 0.106460 0.109909 0.111320 0.115853 0.120124 0.125061 0.127709 0.131198 0.133804 0.137196 0.138905 0.140256 0.140849 0.145143 0.147015 0.148481 0.151707 0.156602 0.161034 0.166198 0.170440 0.175307 0.180461 0.187280 0.188561 0.191471 0.200486 0.204816 0.207433 0.211078 0.212228 0.214682 0.216415 0.223193 0.228494 0.233846 0.234994 0.243453 0.248004 0.251519 0.254160 0.259153 0.260095 0.265231 0.272385 0.275555 0.276663 0.280540 0.284659 0.286431 0.291067 0.295728 0.296909 0.304172 0.310289 0.314212 0.317789 0.326384 0.328514 0.340917 0.344666 0.346141 0.352564 0.354427 0.356498 0.358979 0.362001 0.365658 0.368136 0.369904 0.371300 0.373131 0.378370 0.379942 0.381411 0.386594 0.389160 0.393118 0.394448 0.399690 0.404718 0.407761 0.409191 0.416378 0.418567 0.425291 0.429036 0.431842 0.437432 0.437773 0.441977 0.442532 0.446949 0.457715 0.460627 0.464406 0.465844 0.477377 0.477983 0.482090 0.494212 0.496570 0.501703 0.509759 0.515544 0.527662 0.532870 0.537455 0.538505 0.547635 0.556903 0.563069 0.567906 0.585040 0.587999 0.600967 0.601846 0.610783 0.614562 0.617550 0.627602 0.630258 0.634429 0.648505 0.655668 0.657769 0.666883 0.676385 0.690778 0.697577 0.701239 0.713029 0.717987 0.730651 0.740815 0.746557 0.764519 0.770887 0.778651 0.797687 0.818294 0.830571 0.849723 0.863406 0.872468 0.887932 0.903185 0.908700 0.915833 0.918778 0.924716 0.926661 0.932834 0.936996 0.950488 0.956709 0.964742 0.977777 0.995117 1.001962 1.011024 1.015173 1.020516 1.024775 1.038811 1.052716 1.059023 1.074943 1.089783 1.092559 1.099006 1.111800 1.116524 1.124168 1.126908 1.143023 1.146343 1.158504 1.161578 1.171843 1.186291 1.197926 1.205215 1.216478 1.220380 1.229777 1.246042 1.263538 1.269113 1.280342 1.307896 1.325920 1.329955 1.354339 1.369097 1.404064 1.411542 1.469140 1.491182 1.501629 1.520523 1.541274 1.592361 1.689597 1.805531 5.887022 5.918831 5.936885 8.848988 22.311011 22.322678 22.401914 22.472182 22.531585 22.556876 22.564782 22.568400 22.578525 22.587513 22.609385 22.616390 22.630544 22.638100 22.659775 22.670716 22.675315 22.683827 22.686118 22.697562 22.704648 22.708181 22.721349 22.766098 22.785015 22.787555 22.804534 31.572169 31.604209 217.754233</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">137.016874 22.047650 22.047535 15.955580 15.957428 15.957578 15.958205 15.954485 15.958002 15.954828 15.957871 15.955478 15.954451 15.956119 15.955598 15.954756 15.955654 15.955433 15.956259 15.953805 15.954499 15.957831 15.954080 15.955672 15.955851 15.955904 15.954552 15.954228 15.957405 15.957628 21.398142 20.479559 20.497250 20.497259 1.572321 1.749261 1.937300 1.458106 1.491828 2.274812 1.447161 1.543476 1.593857 1.421271 1.596380 1.638854 1.661071 1.712198 1.807601 1.592733 1.523712 1.412896 1.377842 1.457672 1.455254 1.503605 1.485061 1.497584 1.576383 1.392796 1.225367 1.073622 1.041617 1.128274 1.076256 1.090362 1.291355 1.202233 1.264297 1.471140 1.396126 1.396239 1.358772 1.276694 1.269311 1.285646 1.476635 1.192107 1.230515 1.201206 1.181738 1.217003 1.283461 1.255749 1.191777 1.245166 1.236272 1.278547 1.244136 1.163266 1.195502 1.549654 1.400907 1.319834 1.309383 1.305259 1.330897 1.649403 1.513410 1.390627 1.420284 1.706549 1.984805 1.173198 1.138480 1.204236 1.169462 1.567397 1.230801 1.736813 1.816206 1.403402 1.483845 1.444752 1.360777 1.394111 1.458233 2.660146 1.152590 1.237549 1.222863 1.301906 1.373547 1.235732 1.530711 1.214320 1.461099 1.308272 1.339214 1.305913 1.215400 1.246729 1.240682 1.312826 1.239253 1.217402 1.314960 1.157395 1.305700 1.218874 1.235487 1.245599 1.255492 1.334969 1.428575 1.392880 1.409438 1.351753 1.493208 1.374341 1.593663 1.367834 1.300996 1.676770 1.540465 1.336445 1.551443 1.458996 1.122153 1.297884 1.276025 1.373975 1.337309 1.322124 1.294316 1.340708 1.283266 1.374203 1.320603 1.521906 1.397313 1.521084 1.382853 1.392277 1.440386 1.573170 1.458323 1.532009 1.529616 1.439796 1.653907 1.351702 1.592819 1.431105 1.643902 1.706689 1.738793 1.472618 1.563800 1.833368 1.667342 1.912453 1.845365 1.863317 1.972828 1.745934 1.724351 1.738395 1.542706 1.772634 2.039156 1.829585 1.844354 1.893662 1.691317 1.798106 1.854289 1.795882 1.968021 1.832376 1.924671 1.974827 1.971371 2.001542 2.173170 2.102777 1.969337 2.027426 2.069059 1.923369 2.169440 1.925490 2.029289 1.907205 1.835332 1.975081 2.013694 2.004707 2.065676 2.191665 2.091532 2.065000 2.125054 2.153314 2.086537 2.097522 2.099119 1.945471 1.973268 1.957006 2.011952 2.162439 2.310360 2.095070 2.043945 2.356386 2.349448 2.790241 2.808605 2.772476 2.514288 2.232855 1.983640 1.921500 2.068379 2.664368 2.511814 2.960479 2.705579 2.490527 2.634069 2.464820 2.466432 2.302280 2.343490 2.260157 2.422976 2.504763 2.674610 2.521351 2.572064 2.537115 2.695600 2.846446 2.748399 2.827047 2.860905 2.903999 2.907349 2.925043 2.899436 2.888344 2.828368 2.871924 2.941754 2.888656 3.039074 3.026033 2.948517 2.824129 3.018335 2.933587 2.977900 2.861873 2.936166 2.932520 2.820915 2.826181 2.867214 2.765513 2.704546 2.737140 2.752333 2.793820 2.995462 2.872401 2.763611 2.702992 2.873752 2.742977 2.701322 2.913071 2.713770 2.849058 2.825583 3.068999 2.771949 2.967116 3.107387 2.997684 2.857321 2.870558 2.848363 2.862482 2.936049 2.968356 3.066997 3.007966 3.030662 3.299423 3.912704 4.265007 16.519014 16.580995 16.512663 34.875983 57.407162 57.408849 57.405313 57.416346 57.408286 57.412108 57.406139 57.406304 57.404977 57.405283 57.400560 57.409519 57.398458 57.403513 57.397948 57.391522 57.390442 57.396232 57.392553 57.399144 57.385842 57.398123 57.399091 57.383158 57.388047 57.385264 57.386882 80.071219 80.069765 561.964446</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.606664954569D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT43568.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:44:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.016371 0.018756 -0.252623 -0.126488 -0.202532 -0.171448 -0.508507 -0.505542 -0.497517 -0.481141 -0.476383 0.590361 0.544951 -0.544910 -0.403313 -0.461847 -0.450199 -0.345301 0.611320 -0.251074 -0.248220 -0.265417 -0.290799 -0.404508 -0.384616 -0.251328 -0.255182 -0.232640 -0.245684 -0.230240 0.231071 0.256022 0.239691 0.220548 0.222075 0.218954 0.223695 0.244054 0.224916 0.242804 0.225251 0.210703 0.244030 0.218341 0.209925 0.263748 0.242488 0.231722 0.240674 0.225290 0.225331 0.223803 0.225698 0.249566 0.227394 0.227200 0.251291 0.235002 0.237154</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="366">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="366">0.74383 1.22403 0.97465 1.01011 1.08631 0.92979 1.80051 1.78807 1.79901 0.22755 0.22866 0.22808 0.89388 0.73376 0.87038 0.92310 0.70415 0.91712 1.15949 0.83063 0.83690 0.78841 1.10858 0.90763 0.96980 0.26161 0.05439 0.09403 1.15929 0.83097 0.82290 0.79979 0.90165 1.22992 0.92964 0.08907 0.49935 0.10109 1.17434 0.81405 0.71908 0.58885 0.88803 0.85907 0.86153 0.13881 0.03121 0.03886 1.17440 0.81386 0.72352 0.62313 0.84737 0.81582 0.91133 0.11653 0.00588 0.16389 1.17438 0.81394 0.72364 0.61119 0.81565 0.88020 0.88122 0.01755 0.05590 0.14609 1.17431 0.81418 0.72037 0.64637 0.85038 0.91562 0.88586 0.06861 0.21830 0.17086 1.17429 0.81420 0.72027 0.64162 0.88053 0.90119 0.87360 0.16308 0.20280 0.10818 1.17433 0.81415 0.73043 0.62836 0.89180 0.92121 0.81497 0.15123 0.22465 0.11989 1.17435 0.81413 0.73259 0.61593 0.86848 0.87339 0.87834 0.17684 0.18138 0.16333 1.17427 0.81379 0.71360 0.75403 0.86566 0.86336 0.91306 0.07639 0.09067 0.23541 1.17442 0.81381 0.75451 0.41147 0.80192 0.85493 0.91469 0.07429 -0.08373 -0.31142 1.17441 0.81386 0.75316 0.42629 0.87931 0.79138 0.90485 -0.10671 0.10684 -0.25281 1.17427 0.81418 0.72615 0.68456 0.81891 0.92706 0.90804 0.04939 0.19935 0.17765 1.17437 0.81397 0.75085 0.56710 0.81938 0.87262 0.92467 0.17897 0.09497 0.19511 1.17438 0.81402 0.75041 0.55871 0.90112 0.79294 0.92121 0.07161 0.21790 0.23125 1.17438 0.81401 0.75050 0.56660 0.81807 0.87768 0.91942 0.19986 0.16263 0.19282 1.17438 0.81398 0.75280 0.55493 0.90941 0.79680 0.90886 0.10566 0.20448 0.14892 1.17440 0.81388 0.75478 0.39534 0.89476 0.88654 0.80192 -0.28379 -0.11451 0.16202 1.17441 0.81411 0.75345 0.53548 0.80883 0.87459 0.92227 0.16473 0.10995 0.09260 1.17441 0.81413 0.75409 0.52615 0.90517 0.78910 0.91068 0.09931 0.23063 0.03035 1.17441 0.81413 0.75461 0.52762 0.81120 0.86800 0.92519 0.19208 0.07190 0.09453 1.17441 0.81411 0.75276 0.53653 0.89637 0.78664 0.92347 0.01666 0.20838 0.15144 1.17451 0.81382 0.74155 0.74612 0.93375 0.76788 0.82518 0.05114 0.07494 0.20716 1.17439 0.81391 0.75400 0.57999 0.96605 0.86650 0.77694 0.21183 0.03816 0.18581 1.17442 0.81416 0.75416 0.53956 0.81708 0.88359 0.90289 0.20455 0.17210 -0.01818 1.17442 0.81416 0.75417 0.53877 0.91223 0.78795 0.90316 0.14496 0.20947 0.00883 1.17438 0.81408 0.75413 0.51316 0.93717 0.87936 0.79967 0.15089 0.03424 0.18112 1.17440 0.81412 0.75428 0.52094 0.91105 0.90377 0.79319 -0.02885 0.17167 0.22608 1.17442 0.81417 0.75582 0.53074 0.92603 0.88451 0.79233 0.04528 0.09442 0.21735 0.51946 0.25321 0.51852 0.24852 0.52058 0.23409 0.51413 0.27667 0.51493 0.27723 0.51518 0.27733 0.51483 0.26753 0.51882 0.24109 0.51762 0.25724 0.51751 0.25117 0.51815 0.25263 0.51651 0.26560 0.50485 0.24602 0.51060 0.25128 0.51133 0.26525 0.51674 0.24072 0.51698 0.25533 0.51749 0.25693 0.51843 0.23196 0.51640 0.26116 0.51659 0.26276 0.51649 0.26021 0.51687 0.26273 0.50746 0.18860 0.51597 0.25880 0.51632 0.25909 0.51199 0.23443 0.51544 0.25497 0.51522 0.25308</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.082987 -0.011468 -0.363652 -0.113832 -0.195699 -0.119750 -0.464857 -0.479768 -0.471025 -0.478779 -0.500228 0.595123 0.509434 -0.479554 -0.392011 -0.433558 -0.475981 -0.370211 0.514673 -0.250423 -0.234022 -0.233662 -0.260760 -0.336037 -0.367584 -0.244320 -0.248105 -0.238214 -0.240660 -0.235066 0.227328 0.232967 0.245335 0.209198 0.207840 0.207489 0.217639 0.240087 0.225134 0.231319 0.229218 0.217889 0.249129 0.238129 0.223414 0.242537 0.227691 0.225580 0.249615 0.222445 0.220653 0.223302 0.220408 0.303941 0.225231 0.224592 0.253582 0.229591 0.231701</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.17734717e-02 -1.01699387e-01 -3.59852206e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2333 -0.2585 -0.0915</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3600</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.5945 -177.3033 -174.6150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8292 5.2540 -2.1448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0902 4.2010 6.8893 -9.8292 5.2540 -2.1448</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">166.8341 44.7541 -41.2012 27.7181 98.4280 -49.8794 72.1761 27.7968 -22.9163 8.0504</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12775.3754 -4813.9626 -1342.8781 -349.1304 251.0337 -422.4092 106.8658 0.6644 184.9548 -3088.4493 -2411.5346 -1035.0208 -1.7611 69.2707 -82.9847</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">-1614.1390456</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.566E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.393E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2453178,3.1233193,5.1219985,-7.3077972,3.9061889,-1.5945874</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H29Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0917735 -0.1016994 -0.0359852</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.80169679"
                        y3="-1.97936419"
                        z3="0.70515992">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000089003 -0.000088328 0.000026961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000044805 -0.000018828 0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035445 -0.000002162 0.000045460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004515 -0.000028645 0.000021902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022529 0.000051150 0.000043854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024890 0.000078561 -0.000068023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006669 -0.000004526 0.000004465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003474 -0.000005499 -0.000008045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017355 -0.000000184 -0.000011465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003621 0.000001125 0.000004096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000072796 -0.000038955 -0.000016692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001248 -0.000007518 0.000008353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059839 0.000023005 -0.000025410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000064938 -0.000017454 -0.000060452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008778 -0.000006623 0.000009312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023764 -0.000001689 0.000002930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027658 -0.000013817 0.000002244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000033354 -0.000004089 0.000036848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012695 -0.000043944 0.000049557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022246 -0.000001748 -0.000015308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006109 0.000003316 -0.000004883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008764 0.000013723 -0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009754 0.000007050 -0.000010811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000064024 0.000113806 -0.000054421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012684 -0.000018191 -0.000002379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014036 -0.000005197 0.000010110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001431 0.000001112 0.000002820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000046990 -0.000018768 0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000047021 -0.000013230 0.000007376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018412 -0.000018117 0.000010092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000417 -0.000001506 -0.000003623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009602 -0.000015008 -0.000009392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003622 0.000000361 0.000013782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002352 -0.000000384 -0.000000941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002558 0.000005145 0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004103 0.000001013 -0.000003430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000233 -0.000000298 0.000007397</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="-2.24601685"
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                  <atom elementType="N"
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                        id="a29"
                        x3="-4.3497159"
                        y3="1.99639514"
                        z3="-1.18166773"/>
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                        id="a30"
                        x3="-5.72734498"
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                        id="a58"
                        x3="-4.01144705"
                        y3="2.94291041"
                        z3="-1.61722427"/>
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                        id="a59"
                        x3="-6.46873473"
                        y3="2.36701847"
                        z3="-1.57667293"/>
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               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.7552999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H29ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-5.8017"
                        y3="-1.97936"
                        z3="0.70516"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.91501"
                        y3="-2.24602"
                        z3="-0.27056"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.43866"
                        y3="-0.91605"
                        z3="-0.09023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23681"
                        y3="-2.92278"
                        z3="0.99388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06448"
                        y3="-1.02825"
                        z3="-0.08685"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27097"
                        y3="-1.38642"
                        z3="0.67772"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0064"
                        y3="-3.21008"
                        z3="1.87951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.13283"
                        y3="-3.73401"
                        z3="-0.32516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.28823"
                        y3="-2.85571"
                        z3="1.04071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.16244"
                        y3="-3.25437"
                        z3="-1.07601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84423"
                        y3="0.1364"
                        z3="0.60515"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9880"
                        y3="1.41577"
                        z3="0.62255"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22947"
                        y3="0.42308"
                        z3="0.00644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76127"
                        y3="-1.0781"
                        z3="0.53917"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7816"
                        y3="2.17142"
                        z3="-0.56031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2093"
                        y3="1.03315"
                        z3="0.83074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.39436"
                        y3="1.87057"
                        z3="1.8252"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.55836"
                        y3="0.16317"
                        z3="-1.34756"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.80279"
                        y3="-0.13584"
                        z3="-0.06215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.0064"
                        y3="3.34173"
                        z3="-0.54193"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4796"
                        y3="1.3827"
                        z3="0.32211"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.39772"
                        y3="3.04176"
                        z3="1.84974"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.82594"
                        y3="0.51384"
                        z3="-1.86317"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.18854"
                        y3="-0.41537"
                        z3="-0.05029"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.40514"
                        y3="1.09793"
                        z3="-0.64167"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.60322"
                        y3="3.78164"
                        z3="0.66406"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.79253"
                        y3="1.12655"
                        z3="-1.03276"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.15461"
                        y3="0.45929"
                        z3="-0.58383"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.34972"
                        y3="1.9964"
                        z3="-1.18167"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.72735"
                        y3="1.67834"
                        z3="-1.15727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.15686"
                        y3="-3.20314"
                        z3="1.54068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.78561"
                        y3="-0.68731"
                        z3="-1.10559"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2957"
                        y3="-0.85302"
                        z3="1.65087"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.01456"
                        y3="-4.27201"
                        z3="2.19097"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9551"
                        y3="-2.60179"
                        z3="2.8044"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.03772"
                        y3="-3.57951"
                        z3="-0.94407"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08525"
                        y3="-4.81467"
                        z3="-0.09419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.95362"
                        y3="-2.15993"
                        z3="1.58011"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.88342"
                        y3="-3.76065"
                        z3="0.82258"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.84238"
                        y3="-4.10217"
                        z3="-1.27588"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.91484"
                        y3="-2.79512"
                        z3="-2.05175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.99877"
                        y3="-0.15346"
                        z3="1.66476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.42668"
                        y3="-1.22414"
                        z3="-1.07134"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.64353"
                        y3="-0.83674"
                        z3="1.61618"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.15571"
                        y3="-2.11823"
                        z3="0.5047"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.2593"
                        y3="1.85498"
                        z3="-1.49487"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.96931"
                        y3="1.24656"
                        z3="1.88064"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.55873"
                        y3="1.30843"
                        z3="2.75382"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.83879"
                        y3="-0.34788"
                        z3="-1.99392"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.14759"
                        y3="3.91764"
                        z3="-1.46405"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.22078"
                        y3="1.85329"
                        z3="0.97834"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.84891"
                        y3="3.37667"
                        z3="2.7907"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.06344"
                        y3="0.29994"
                        z3="-2.9118"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.33304"
                        y3="1.32136"
                        z3="-0.64794"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.21297"
                        y3="4.69206"
                        z3="0.67985"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.77659"
                        y3="1.39465"
                        z3="-1.43383"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.21503"
                        y3="0.19278"
                        z3="-0.55049"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.01145"
                        y3="2.94291"
                        z3="-1.61722"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.46874"
                        y3="2.36702"
                        z3="-1.57667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C 27 H 29 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.7552999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24244.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=000131842-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000417 0.000079 0.108553 0.022209</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.354297e-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">3021.6058966205</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">848</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H29ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.598349"
                                 y3="1.589636"
                                 z3="0.4115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.10624"
                                 y3="2.171507"
                                 z3="-0.52198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.177565"
                                 y3="0.690029"
                                 z3="-0.256867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.092461"
                                 y3="2.839806"
                                 z3="0.66386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.316427"
                                 y3="0.931132"
                                 z3="-0.243094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.044739"
                                 y3="1.282662"
                                 z3="0.477974">
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a31"
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.091947"
                                 y3="2.73344"
                                 z3="2.504373">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.901892"
                                 y3="3.28979"
                                 z3="-1.328813">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.023816"
                                 y3="4.639262"
                                 z3="-0.578472">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.125159"
                                 y3="2.294362"
                                 z3="1.337547">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.983082"
                                 y3="3.820281"
                                 z3="0.447337">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.951816"
                                 y3="3.930759"
                                 z3="-1.68062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.101367"
                                 y3="2.517224"
                                 z3="-2.350969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.272399"
                                 y3="0.255434"
                                 z3="1.583329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.169226"
                                 y3="0.915109"
                                 z3="-1.260318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.397651"
                                 y3="0.691783"
                                 z3="1.440546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.960565"
                                 y3="1.84758"
                                 z3="0.221051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.674547"
                                 y3="-2.045941"
                                 z3="-1.401658">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.308672"
                                 y3="-1.018042"
                                 z3="1.931989">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.895191"
                                 y3="-1.182504"
                                 z3="2.780202">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.146194"
                                 y3="0.185964"
                                 z3="-2.071946">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.373883"
                                 y3="-4.168614"
                                 z3="-1.208362">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.59891"
                                 y3="-1.581197"
                                 z3="1.101892">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.406011"
                                 y3="-3.31027"
                                 z3="2.979997">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.411918"
                                 y3="-0.420759"
                                 z3="-2.914324">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.950345"
                                 y3="-1.629371"
                                 z3="-0.631209">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.676979"
                                 y3="-4.814783"
                                 z3="0.984633">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.160206"
                                 y3="-1.298034"
                                 z3="-1.335851">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.884143"
                                 y3="-0.750024"
                                 z3="-0.667887">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.532298"
                                 y3="-3.410818"
                                 z3="-1.473741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.015959"
                                 y3="-2.961123"
                                 z3="-1.501334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 29 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.7552999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2316060 0.0928410 0.0742198</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= 29403 NPrTT= 147869 LenC2= 24930 LenP2D= 75683.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 6.55D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 343 344 344 344 344 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1613.68570597426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1613.78268964037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096983666104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.06379166305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281102022682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.09629773622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032506073167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13603631224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039738576024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13861242616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002576113922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13880143598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189009819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13884014831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038712327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13884605820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005909894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13885322356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007165357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888665115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033427586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888396198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002689166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888709401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003132030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888713321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888713452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888713473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.13888713467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-1614.13888713</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.606665665246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.816417956569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.574007507568e+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=      425536 IEndB=      425536 NGot=   939524096 MDV=   939249523</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939249523 LenY=   939115126</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523136 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= 740000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.83D-14 1.00D-09 XBig12= 5.01D+02 7.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.83D-14 1.00D-09 XBig12= 1.03D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.83D-14 1.00D-09 XBig12= 4.80D-01 6.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.83D-14 1.00D-09 XBig12= 2.59D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.83D-14 1.00D-09 XBig12= 3.78D-08 1.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.83D-14 1.00D-09 XBig12= 5.36D-12 1.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.83D-14 1.00D-09 XBig12= 4.70D-15 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 821 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 297.47 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">354.727 -9.143 298.829 11.565 14.052 238.859</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">564.986 -6.614 527.651 27.086 45.174 508.676</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">PT18565.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T04:02:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-100.69850 -13.98593 -13.98246 -9.96185 -9.92868 -9.92801 -9.92565 -9.92287 -9.91800 -9.91530 -9.91437 -9.91326 -9.91249 -9.91229 -9.90735 -9.90701 -9.90345 -9.90306 -9.90248 -9.90234 -9.90152 -9.90044 -9.89905 -9.89780 -9.89712 -9.89670 -9.89529 -9.89370 -9.89328 -9.89316 -9.17751 -7.00296 -6.98974 -6.98938 -0.85704 -0.82517 -0.80096 -0.78064 -0.76534 -0.75262 -0.72416 -0.71531 -0.69462 -0.67639 -0.67118 -0.66693 -0.66472 -0.66406 -0.66037 -0.61451 -0.59878 -0.56158 -0.55975 -0.55005 -0.54330 -0.54003 -0.53330 -0.53186 -0.52712 -0.50408 -0.46741 -0.46233 -0.45972 -0.45311 -0.44765 -0.44191 -0.43139 -0.42259 -0.41176 -0.40496 -0.40236 -0.39447 -0.38938 -0.38878 -0.38494 -0.37751 -0.37422 -0.37167 -0.36846 -0.36524 -0.36298 -0.35441 -0.35237 -0.35060 -0.34315 -0.33291 -0.33254 -0.32520 -0.31921 -0.31756 -0.31226 -0.30965 -0.30653 -0.30506 -0.29805 -0.29472 -0.29409 -0.28456 -0.28437 -0.28117 -0.27320 -0.26608 -0.26430 -0.22731 -0.22274 -0.22099 -0.21653 -0.21577 -0.20573 -0.17241 -0.15759</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.04258 -0.04003 -0.03822 -0.03626 -0.02821 -0.02143 -0.01401 0.05137 0.06643 0.07090 0.07777 0.08795 0.09244 0.09553 0.09937 0.10249 0.10647 0.10992 0.11132 0.11586 0.12012 0.12506 0.12771 0.13120 0.13380 0.13720 0.13891 0.14026 0.14086 0.14515 0.14702 0.14849 0.15172 0.15660 0.16104 0.16621 0.17043 0.17531 0.18046 0.18729 0.18856 0.19148 0.20049 0.20482 0.20743 0.21109 0.21223 0.21469 0.21642 0.22321 0.22851 0.23387 0.23499 0.24346 0.24803 0.25153 0.25417 0.25917 0.26010 0.26524 0.27240 0.27557 0.27671 0.28054 0.28466 0.28645 0.29109 0.29573 0.29691 0.30418 0.31030 0.31423 0.31780 0.32638 0.32853 0.34092 0.34467 0.34615 0.35259 0.35445 0.35651 0.35899 0.36201 0.36566 0.36815 0.36991 0.37129 0.37315 0.37838 0.37995 0.38143 0.38658 0.38917 0.39312 0.39447 0.39969 0.40472 0.40778 0.40921 0.41638 0.41857 0.42531 0.42903 0.43185 0.43744 0.43779 0.44199 0.44253 0.44698 0.45772 0.46067 0.46440 0.46585 0.47740 0.47800 0.48207 0.49423 0.49658 0.50171 0.50978 0.51557 0.52767 0.53288 0.53747 0.53852 0.54765 0.55692 0.56306 0.56792 0.58503 0.58801 0.60096 0.60186 0.61080 0.61458 0.61754 0.62759 0.63025 0.63443 0.64852 0.65569 0.65774 0.66690 0.67639 0.69076 0.69755 0.70122 0.71303 0.71798 0.73067 0.74085 0.74657 0.76451 0.77094 0.77869 0.79770 0.81829 0.83056 0.84974 0.86341 0.87247 0.88793 0.90319 0.90872 0.91584 0.91878 0.92473 0.92668 0.93283 0.93700 0.95050 0.95672 0.96474 0.97778 0.99514 1.00198 1.01102 1.01517 1.02052 1.02478 1.03881 1.05271 1.05902 1.07496 1.08979 1.09257 1.09900 1.11182 1.11653 1.12417 1.12690 1.14304 1.14636 1.15850 1.16159 1.17183 1.18630 1.19794 1.20520 1.21648 1.22038 1.22977 1.24605 1.26354 1.26912 1.28035 1.30791 1.32592 1.32996 1.35434 1.36912 1.40406 1.41156 1.46915 1.49117 1.50164 1.52055 1.54128 1.59238 1.68965 1.80555 5.88700 5.91882 5.93686 8.84898 22.31101 22.32268 22.40192 22.47219 22.53158 22.55688 22.56479 22.56840 22.57852 22.58752 22.60939 22.61639 22.63055 22.63810 22.65978 22.67072 22.67531 22.68383 22.68612 22.69757 22.70466 22.70819 22.72136 22.76610 22.78502 22.78755 22.80454 31.57218 31.60420 217.75423</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.083018 -0.011676 -0.363974 -0.114099 -0.195735 -0.118683 -0.464772 -0.480101 -0.470837 -0.478546 -0.500392 0.595122 0.509482 -0.479560 -0.391800 -0.433505 -0.476069 -0.370205 0.514580 -0.250477 -0.234038 -0.233626 -0.260745 -0.335994 -0.367467 -0.244358 -0.248134 -0.238166 -0.240713 -0.235055 0.227322 0.232905 0.245198 0.209165 0.207812 0.207546 0.217714 0.240061 0.225072 0.231285 0.229172 0.217914 0.249094 0.238154 0.223420 0.242452 0.227649 0.225573 0.249599 0.222455 0.220667 0.223298 0.220408 0.303868 0.225274 0.224607 0.253560 0.229623 0.231694</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.083018 -0.011676 -0.114880 0.113224 0.037170 0.126515 -0.047795 -0.054841 -0.005704 -0.018090 -0.282479 0.595122 0.509482 -0.017986 -0.149347 -0.205856 -0.250496 -0.120605 0.514580 -0.028021 -0.013371 -0.010328 -0.040337 -0.335994 -0.063599 -0.019084 -0.023527 0.015394 -0.011090 -0.003361</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.70000216e-02 1.02832856e-01 -4.37569370e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.54726634e+02 -9.14293814e+00 2.98828632e+02 1.15650698e+01 1.40523890e+01 2.38858886e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.1986 -8.8175 0.0016 0.0018 0.0018 2.1005 12.5899 13.5367 21.3604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">12.4398 13.4419 21.2453 36.1490 41.2496 44.2958 46.8175 60.4848 72.0802 85.7643 115.3363 126.7227 143.6335 177.0457 199.5968 205.9948 222.6211 234.8302 242.6757 252.4729 276.1101 286.5012 292.5021 346.3660 377.4218 401.6846 404.7363 421.1091 435.3854 447.9030 473.3382 481.3061 494.1122 513.5192 525.5811 548.2469 585.5087 593.0941 601.7923 608.2841 617.0103 620.9184 639.5459 650.1716 675.3952 699.3841 703.8922 712.3762 749.0461 756.2338 763.1298 773.6398 785.4794 802.0062 803.8706 813.9438 834.6802 843.4803 849.7063 853.4747 874.0380 876.2995 904.9803 908.8695 917.4256 935.2778 948.8034 966.0461 967.7191 971.8206 972.5673 981.2172 988.6401 989.5614 991.4758 992.1853 1003.6760 1010.9110 1024.2295 1026.2457 1028.1826 1034.9630 1037.8970 1055.4577 1070.2466 1077.5582 1080.8959 1082.4678 1107.7951 1117.8394 1128.0562 1148.1393 1165.9812 1170.5271 1170.8520 1176.7810 1188.5180 1190.2685 1190.9762 1194.3862 1201.2970 1204.0633 1208.2464 1217.4750 1229.5420 1251.2783 1254.2341 1267.0311 1270.8287 1300.9205 1302.7049 1303.9932 1308.4631 1310.7202 1321.4808 1330.3638 1336.2939 1338.6857 1346.2125 1352.9094 1358.8143 1382.4808 1384.2693 1384.9918 1424.1370 1438.8403 1440.8792 1451.1166 1455.1420 1462.6765 1466.9067 1474.5131 1476.1440 1480.8134 1483.2503 1484.0667 1572.7061 1591.7485 1592.9935 1605.8471 1608.6768 1613.6780 2919.5626 2958.7349 2963.4332 2972.3656 2978.6743 2981.5351 2983.5602 2992.4696 3008.1570 3018.6975 3029.3766 3032.3949 3058.8838 3070.1779 3107.4619 3109.1282 3118.7706 3121.6799 3131.7829 3132.1941 3135.7343 3141.9784 3147.3968 3152.0256 3158.3962 3160.2340 3164.0779 3172.6520 3443.9107</array>
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                        id="a31"
                        x3="-1.156857"
                        y3="-3.203141"
                        z3="1.540682"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.785607"
                        y3="-0.687307"
                        z3="-1.105594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.295695"
                        y3="-0.853017"
                        z3="1.650868"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.014559"
                        y3="-4.272013"
                        z3="2.190972"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.955097"
                        y3="-2.601786"
                        z3="2.804397"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.037717"
                        y3="-3.579511"
                        z3="-0.944067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.085253"
                        y3="-4.814674"
                        z3="-0.094192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.953624"
                        y3="-2.159931"
                        z3="1.580111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.88342"
                        y3="-3.760649"
                        z3="0.822575"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.842383"
                        y3="-4.102174"
                        z3="-1.275881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.914837"
                        y3="-2.795119"
                        z3="-2.051752"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.998765"
                        y3="-0.153462"
                        z3="1.66476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.426681"
                        y3="-1.224139"
                        z3="-1.071342"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.643533"
                        y3="-0.83674"
                        z3="1.616177"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.15571"
                        y3="-2.118225"
                        z3="0.504703"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.259298"
                        y3="1.854981"
                        z3="-1.494868"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.969313"
                        y3="1.246555"
                        z3="1.880637"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.558728"
                        y3="1.308425"
                        z3="2.75382"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.838792"
                        y3="-0.347876"
                        z3="-1.99392"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.147592"
                        y3="3.917635"
                        z3="-1.464046"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.220784"
                        y3="1.853294"
                        z3="0.97834"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.84891"
                        y3="3.376667"
                        z3="2.790698"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.063437"
                        y3="0.299941"
                        z3="-2.911801"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.333044"
                        y3="1.321355"
                        z3="-0.647941"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.21297"
                        y3="4.69206"
                        z3="0.679854"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.776592"
                        y3="1.394653"
                        z3="-1.433827"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.215029"
                        y3="0.192778"
                        z3="-0.550485"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.011447"
                        y3="2.94291"
                        z3="-1.617224"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.468735"
                        y3="2.367018"
                        z3="-1.576673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.7552999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,22,21,23,29,30,15,17,16,18,25,28,7,8,9,10,14,12,13,4,19,24,11,6,5,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,24.3/rA:59ClNNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;s4;s4;s2s7;s2s8;s5;s11;s11;s3;s12;s13;s12;s13;s14;s15;s16;s17;s18;s1s19;s19;s20s22;s21s23;s24;s25;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
