<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146934</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-2.9623"
                        y3="-3.4052"
                        z3="0.2227"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3521"
                        y3="0.9650"
                        z3="-1.6861"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3959"
                        y3="-2.0341"
                        z3="-0.4579"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0602"
                        y3="2.4040"
                        z3="0.1535"/>
                  <atom elementType="N" id="a5" x3="4.7298" y3="0.7353" z3="0.0075"/>
                  <atom elementType="N" id="a6" x3="0.9998" y3="0.9186" z3="0.5397"/>
                  <atom elementType="C" id="a7" x3="3.3318" y3="0.2901" z3="0.0932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3624"
                        y3="-0.6939"
                        z3="1.2648"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.8025"
                        y3="-1.1897"
                        z3="1.3371"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.5249"
                        y3="-0.4791"
                        z3="0.2046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3485"
                        y3="1.4280"
                        z3="0.3361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.0522"
                        y3="1.3852"
                        z3="-1.2571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0954"
                        y3="0.7254"
                        z3="-0.5090"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2373"
                        y3="0.1784"
                        z3="-0.1494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2584"
                        y3="1.0542"
                        z3="0.1676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4222"
                        y3="-1.1913"
                        z3="-0.1415"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5108"
                        y3="0.5413"
                        z3="0.5054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.6412"
                        y3="1.4530"
                        z3="0.8529"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7190"
                        y3="-0.8379"
                        z3="0.5198"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.6747"
                        y3="-1.7043"
                        z3="0.1964"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.4618"
                        y3="1.8499"
                        z3="-0.3707"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.2553"
                        y3="-2.3929"
                        z3="-1.8296"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0473"
                        y3="-0.2630"
                        z3="-0.8138"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6675"
                        y3="-1.5253"
                        z3="1.1018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0957"
                        y3="-0.2188"
                        z3="2.2167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2390"
                        y3="-0.9186"
                        z3="2.3057"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8636"
                        y3="-2.2778"
                        z3="1.2343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.5629"
                        y3="-0.2534"
                        z3="0.4690"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5233"
                        y3="-1.1145"
                        z3="-0.6905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3327"
                        y3="2.1223"
                        z3="-0.5106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6119"
                        y3="1.9981"
                        z3="1.2342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1144"
                        y3="1.6524"
                        z3="-1.2866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4931"
                        y3="2.3194"
                        z3="-1.3703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8360"
                        y3="0.7474"
                        z3="-2.1218"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7145"
                        y3="0.6870"
                        z3="1.4869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.3061"
                        y3="0.9470"
                        z3="1.5660"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2964"
                        y3="2.3426"
                        z3="1.3923"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6970"
                        y3="-1.2367"
                        z3="0.7808"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.8524"
                        y3="2.3859"
                        z3="-1.1056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2887"
                        y3="2.5031"
                        z3="-0.0742"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8865"
                        y3="0.9697"
                        z3="-0.8654"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.9012"
                        y3="2.8774"
                        z3="0.0611"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.2669"
                        y3="-1.5132"
                        z3="-2.4798"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.0516"
                        y3="-3.0809"
                        z3="-2.1284"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.7052"
                        y3="-2.9013"
                        z3="-1.9517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</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/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/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-3415.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=000146934.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000146934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">20 13 16 22 15 42 7 10 12 11 13 35 8 11 23 9 24 25 10 26 27 28 29 30 31 32 33 34 14 15 16 17 20 18 19 21 36 37 20 38 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7252 1.2284 1.3652 1.4248 1.3643 0.9695 1.4697 1.4649 1.4579 1.456 1.3982 1.016 1.5303 1.5234 1.0998 1.5248 1.0958 1.0968 1.5197 1.0965 1.0947 1.0947 1.0977 1.0951 1.0959 1.0957 1.0946 1.096 1.4848 1.3821 1.3821 1.3949 1.395 1.4932 1.3949 1.5258 1.0985 1.096 1.3949 1.088 1.0949 1.0947 1.0954 1.094 1.0939 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 15 7 7 10 11 11 13 5 5 5 8 8 11 7 7 7 9 9 24 8 8 8 10 10 26 5 5 5 9 9 28 6 6 6 7 7 30 5 5 5 32 32 33 2 2 6 13 13 15 4 4 14 3 3 14 15 15 18 17 17 17 21 21 36 17 17 20 1 1 16 18 18 18 39 39 40 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">22 42 10 12 12 13 35 35 8 11 23 11 23 23 9 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 6 14 14 15 16 16 14 17 17 14 20 20 18 19 19 21 36 37 36 37 37 20 38 38 16 19 19 39 40 41 40 41 41 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">116.9219 110.9809 104.912 113.3263 111.4838 122.8619 118.0498 119.0853 102.7328 113.3919 110.5074 111.7855 108.2515 109.8879 105.3236 111.1808 112.3994 111.0569 109.2298 107.6717 105.1642 109.7237 111.807 110.6998 111.61 107.8491 103.2915 112.102 111.6767 111.5414 109.653 108.523 111.0307 108.4558 106.8608 111.0764 111.3527 107.8953 110.2697 110.9285 112.4148 106.5144 108.1739 108.3191 123.821 119.4401 116.7322 119.0277 119.1136 121.8587 121.1463 119.7831 119.0706 120.6573 120.2701 119.0726 120.7668 120.0051 119.2281 112.292 109.1502 111.8358 108.3537 110.6544 104.1713 119.9991 119.9394 120.0614 121.0582 118.9478 119.994 111.4861 110.1365 111.2027 108.0666 107.8213 107.9949 111.6324 110.457 108.1334 109.6136 108.4689 108.4486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">22 22 16 16 16 42 42 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 13 13 13 35 35 35 11 11 35 35 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 2 2 6 6 13 13 16 16 13 13 15 15 4 4 14 14 3 3 14 14 15 15 15 19 19 19 15 15 18 18 17 17 17 36 36 36 37 37 37 17 17 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">16 16 22 22 22 15 15 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">14 20 43 44 45 14 17 8 11 23 8 11 23 9 28 29 9 28 29 32 33 34 32 33 34 7 30 31 7 30 31 2 14 2 14 9 24 25 9 24 25 9 24 25 6 30 31 6 30 31 6 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 15 16 15 16 4 17 4 17 3 20 3 20 18 19 18 19 1 19 1 19 21 36 37 21 36 37 20 38 20 38 39 40 41 39 40 41 39 40 41 1 16 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-89.9986 90.0706 49.9262 -72.306 169.167 158.4516 -21.4812 41.7088 162.5264 -73.5893 163.5502 -75.6322 48.2522 -42.2207 -162.4284 75.5397 -165.2574 74.5349 -47.497 -177.2671 64.9798 -56.4702 -59.1755 -176.9285 61.6215 -89.9983 32.3105 148.3913 89.3658 -148.3255 -32.2447 -0.0066 179.0383 -179.3643 -0.3194 -24.594 -144.9722 94.242 -146.508 93.1138 -27.672 92.3234 -28.0549 -148.8407 -174.5405 64.6852 -55.5962 -58.9776 -179.7519 59.9667 61.238 -59.5363 -179.8177 -0.3825 118.7096 -121.676 120.0772 -120.8307 -1.2163 -121.3156 -2.2234 117.3909 25.3709 145.9612 -93.7975 -93.0666 27.5237 147.765 146.7931 -92.6165 27.6247 -90.9094 89.0656 90.0017 -90.0233 0.059 179.9923 -179.9152 0.0181 0.0727 -179.9957 -179.953 -0.0215 0.0018 179.9264 -179.9324 -0.0078 -0.0654 179.9464 -179.9972 0.0146 89.9266 -149.9 -35.1701 -89.9986 30.1747 144.9046 0.0014 -179.8338 179.9273 0.092 -60.9856 179.0597 59.3782 178.3802 58.4256 -61.256 64.7569 -55.1977 -174.8793 -179.9933 -0.0049 -0.1583 179.8302</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>
                  </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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 16653 NPrTT= 83151 LenC2= 14107 LenP2D= 43497.</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= 274 RedAO= T EigKep= 2.49D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 41 out of a maximum of 253</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="129">0.00105 0.00177 0.00378 0.00407 0.00437 0.00497 0.00568 0.00673 0.00923 0.01210 0.01357 0.01636 0.01823 0.01876 0.02001 0.02125 0.02180 0.02196 0.02230 0.02328 0.02382 0.02554 0.02745 0.03303 0.03565 0.04067 0.04224 0.04350 0.04591 0.04656 0.05109 0.05286 0.05414 0.05478 0.05569 0.05626 0.05844 0.06156 0.06315 0.06776 0.06941 0.07118 0.07228 0.07513 0.08283 0.09279 0.09478 0.09579 0.10336 0.10486 0.11009 0.12839 0.13236 0.13657 0.14647 0.15170 0.15869 0.15946 0.15996 0.16002 0.16031 0.16057 0.16086 0.16164 0.16228 0.16402 0.16906 0.18375 0.20275 0.20793 0.20950 0.21593 0.22231 0.23486 0.24031 0.24688 0.24986 0.25130 0.25437 0.25867 0.26304 0.27148 0.27953 0.29208 0.29999 0.30387 0.31126 0.32106 0.33281 0.33668 0.33879 0.33895 0.34040 0.34087 0.34116 0.34133 0.34158 0.34166 0.34203 0.34231 0.34257 0.34262 0.34286 0.34296 0.34355 0.34366 0.34387 0.34449 0.34502 0.35035 0.35323 0.35704 0.36817 0.37411 0.37892 0.38885 0.42632 0.44598 0.44934 0.45661 0.46234 0.46522 0.49075 0.50679 0.51098 0.53285 0.55006 0.59778 0.90921</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18521436D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00222683 0.00000189 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">3.44128 2.40767 2.63624 2.80620 2.67552 1.86817 2.82379 2.79885 2.77666 2.78323 2.60337 1.93035 2.94532 2.93545 2.10235 2.93660 2.08842 2.08788 2.91338 2.08867 2.08560 2.09040 2.11835 2.08743 2.08722 2.08930 2.08627 2.11534 2.86775 2.68511 2.70039 2.68716 2.67754 2.87767 2.66787 2.93890 2.08737 2.10082 2.65411 2.06846 2.09102 2.08800 2.08602 2.08345 2.08962 2.07906 2.04099 1.93195 1.90693 2.01974 2.02195 2.11515 2.09039 2.06131 1.83252 1.90132 1.94337 1.99004 1.92687 1.87084 1.82603 1.92075 1.95781 1.91734 1.97103 1.87127 1.78299 1.93462 1.96974 1.91465 1.96884 1.89161 1.79523 1.93247 1.96086 1.97544 1.92107 1.87984 1.96913 1.89468 1.90396 1.89328 1.90972 1.89155 1.91949 1.92088 1.97376 1.88348 1.88517 1.87836 2.12958 2.11978 2.03382 2.14344 2.07116 2.06699 2.04054 2.10272 2.13991 2.09811 2.10658 2.07268 2.12018 2.05492 2.10796 1.97506 1.90054 1.93658 1.89592 1.91543 1.83449 2.10398 2.09024 2.08876 2.08568 2.07067 2.12617 1.96196 1.93512 1.92516 1.88454 1.86641 1.88772 1.89236 1.93178 1.83032 1.95280 1.93428 1.91841 -1.77551 1.48323 1.20214 -0.94594 -3.01396 3.03508 -0.11289 0.21374 2.35195 -1.87162 2.53363 -1.61135 0.44826 -0.57835 -2.69380 1.48674 -2.89709 1.27065 -0.83199 2.96950 0.89670 -1.20463 -1.04810 -3.12090 1.06096 -1.47096 0.62803 2.68596 1.86748 -2.31671 -0.25878 0.01228 -3.12687 2.96020 -0.17895 0.23463 -1.82420 2.37727 -1.84506 2.37929 0.29758 2.33098 0.27215 -1.80956 2.96147 0.86168 -1.19871 -1.28145 2.90194 0.84155 0.85667 -1.24313 2.97967 -0.57208 1.46664 -2.69104 1.48908 -2.75538 -0.62988 -2.70611 -0.66738 1.45812 0.69868 2.78455 -1.39415 -1.35438 0.73149 2.83598 2.81825 -1.37906 0.72543 -2.36896 0.71091 0.77020 -2.43311 -0.13416 3.01396 3.06902 -0.06605 0.22877 -3.02771 -2.97181 0.05490 0.05825 -3.10046 -3.09009 0.03438 -0.09084 3.01092 -3.11697 -0.01521 1.34746 -2.82552 -0.81456 -1.77650 0.33372 2.34468 0.00782 3.12747 3.13242 -0.03112 -1.02465 -3.13594 1.05662 -3.13748 1.03442 -1.05620 1.14890 -0.96239 -3.05301 3.08510 -0.01699 -0.03456 -3.13665</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">0.000090 0.000016 0.009612 0.002227</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.135205e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">20 13 16 22 15 42 7 10 12 11 13 35 8 11 23 9 24 25 10 26 27 28 29 30 31 32 33 34 14 15 16 17 20 18 19 21 36 37 20 38 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.821 1.2741 1.395 1.485 1.4158 0.9886 1.4943 1.4811 1.4693 1.4728 1.3776 1.0215 1.5586 1.5534 1.1125 1.554 1.1051 1.1049 1.5417 1.1053 1.1037 1.1062 1.121 1.1046 1.1045 1.1056 1.104 1.1194 1.5175 1.4209 1.429 1.422 1.4169 1.5228 1.4118 1.5552 1.1046 1.1117 1.4045 1.0946 1.1065 1.1049 1.1039 1.1025 1.1058 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 15 7 7 10 11 11 13 5 5 5 8 8 11 7 7 7 9 9 24 8 8 8 10 10 26 5 5 5 9 9 28 6 6 6 7 7 30 5 5 5 32 32 33 2 2 6 13 13 15 4 4 14 3 3 14 15 15 18 17 17 17 21 21 36 17 17 20 1 1 16 18 18 18 39 39 40 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">22 42 10 12 12 13 35 35 8 11 23 11 23 23 9 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 6 14 14 15 16 16 14 17 17 14 20 20 18 19 19 21 36 37 36 37 37 20 38 38 16 19 19 39 40 41 40 41 41 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">116.9399 110.6926 109.259 115.7225 115.8492 121.1894 119.7704 118.1046 104.9959 108.9374 111.3467 114.021 110.4014 107.1913 104.6236 110.0507 112.1741 109.8553 112.9317 107.2156 102.1575 110.8453 112.8579 109.7016 112.8063 108.3813 102.8592 110.7224 112.3488 113.1845 110.069 107.7067 112.8228 108.5571 109.0888 108.477 109.419 108.3778 109.9785 110.0581 113.0881 107.9155 108.0123 107.6219 122.0161 121.4546 116.5291 122.81 118.6688 118.4297 116.9144 120.477 122.6076 120.2126 120.6981 118.756 121.4772 117.7382 120.7772 113.1628 108.8929 110.9576 108.6281 109.746 105.1085 120.5494 119.7618 119.6769 119.5005 118.6408 121.8204 112.4118 110.8743 110.3034 107.9763 106.9376 108.1585 108.4241 110.6827 104.8698 111.887 110.826 109.917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">22 22 16 16 16 42 42 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 13 13 13 35 35 35 11 11 35 35 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 2 2 6 6 13 13 16 16 13 13 15 15 4 4 14 14 3 3 14 14 15 15 15 19 19 19 15 15 18 18 17 17 17 36 36 36 37 37 37 17 17 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">16 16 22 22 22 15 15 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">14 20 43 44 45 14 17 8 11 23 8 11 23 9 28 29 9 28 29 32 33 34 32 33 34 7 30 31 7 30 31 2 14 2 14 9 24 25 9 24 25 9 24 25 6 30 31 6 30 31 6 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 15 16 15 16 4 17 4 17 3 20 3 20 18 19 18 19 1 19 1 19 21 36 37 21 36 37 20 38 20 38 39 40 41 39 40 41 39 40 41 1 16 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-101.7292 84.9827 68.8773 -54.1984 -172.6869 173.8973 -6.4682 12.2466 134.7566 -107.236 145.1662 -92.3237 25.6837 -33.1372 -154.3431 85.1842 -165.9909 72.8031 -47.6695 170.1397 51.377 -69.0201 -60.0518 -178.8145 60.7884 -84.2799 35.9834 153.8944 106.999 -132.7377 -14.8268 0.7038 -179.1562 169.6071 -10.2529 13.4435 -104.519 136.2076 -105.7142 136.3233 17.0499 133.5556 15.5931 -103.6803 169.68 49.3707 -68.6808 -73.4219 166.2688 48.2173 49.0834 -71.2259 170.7226 -32.778 84.0324 -154.1852 85.3178 -157.8718 -36.0894 -155.0485 -38.2381 83.5443 40.0313 159.5428 -79.8786 -77.6004 41.9111 162.4896 161.474 -79.0145 41.5641 -135.7315 40.732 44.1293 -139.4071 -7.6867 172.6872 175.8417 -3.7844 13.1078 -173.4749 -170.2719 3.1455 3.3377 -177.6434 -177.0492 1.9697 -5.2048 172.5129 -178.5892 -0.8715 77.2036 -161.8902 -46.6707 -101.7857 19.1205 134.3401 0.4482 179.1909 179.4743 -1.783 -58.7081 -179.6763 60.54 -179.7641 59.2676 -60.516 65.8273 -55.1409 -174.9246 176.7635 -0.9732 -1.9803</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.9623"
                                 y3="-3.4052"
                                 z3="0.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3521"
                                 y3="0.9650"
                                 z3="-1.6861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3959"
                                 y3="-2.0341"
                                 z3="-0.4579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.0602"
                                 y3="2.4040"
                                 z3="0.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="4.7298" y3="0.7353" z3="0.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.9998" y3="0.9186" z3="0.5397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.3318" y3="0.2901" z3="0.0932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3624"
                                 y3="-0.6939"
                                 z3="1.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.8025"
                                 y3="-1.1897"
                                 z3="1.3371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.5249"
                                 y3="-0.4791"
                                 z3="0.2046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3485"
                                 y3="1.4280"
                                 z3="0.3361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.0522"
                                 y3="1.3852"
                                 z3="-1.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0954"
                                 y3="0.7254"
                                 z3="-0.5090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.2373"
                                 y3="0.1784"
                                 z3="-0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2584"
                                 y3="1.0542"
                                 z3="0.1676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4222"
                                 y3="-1.1913"
                                 z3="-0.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5108"
                                 y3="0.5413"
                                 z3="0.5054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.6412"
                                 y3="1.4530"
                                 z3="0.8529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.7190"
                                 y3="-0.8379"
                                 z3="0.5198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.6747"
                                 y3="-1.7043"
                                 z3="0.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.4618"
                                 y3="1.8499"
                                 z3="-0.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.2553"
                                 y3="-2.3929"
                                 z3="-1.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.0473"
                                 y3="-0.2630"
                                 z3="-0.8138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.6675"
                                 y3="-1.5253"
                                 z3="1.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0957"
                                 y3="-0.2188"
                                 z3="2.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.2390"
                                 y3="-0.9186"
                                 z3="2.3057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.8636"
                                 y3="-2.2778"
                                 z3="1.2343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.5629"
                                 y3="-0.2534"
                                 z3="0.4690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.5233"
                                 y3="-1.1145"
                                 z3="-0.6905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.3327"
                                 y3="2.1223"
                                 z3="-0.5106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6119"
                                 y3="1.9981"
                                 z3="1.2342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.1144"
                                 y3="1.6524"
                                 z3="-1.2866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.4931"
                                 y3="2.3194"
                                 z3="-1.3703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8360"
                                 y3="0.7474"
                                 z3="-2.1218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.7145"
                                 y3="0.6870"
                                 z3="1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.3061"
                                 y3="0.9470"
                                 z3="1.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.2964"
                                 y3="2.3426"
                                 z3="1.3923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6970"
                                 y3="-1.2367"
                                 z3="0.7808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.8524"
                                 y3="2.3859"
                                 z3="-1.1056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.2887"
                                 y3="2.5031"
                                 z3="-0.0742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.8865"
                                 y3="0.9697"
                                 z3="-0.8654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.9012"
                                 y3="2.8774"
                                 z3="0.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.2669"
                                 y3="-1.5132"
                                 z3="-2.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.0516"
                                 y3="-3.0809"
                                 z3="-2.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.7052"
                                 y3="-2.9013"
                                 z3="-1.9517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.807531 0.000000 2.988234 3.326046 0.000000 5.879233 3.357684 4.779167 0.000000 8.738332 4.699500 5.844568 6.993567 0.000000 5.873157 2.318589 3.414912 3.423326 3.772232 0.000000 7.299843 3.535535 4.427343 5.791880 1.469677 2.456135 0.000000 6.959810 4.530085 4.346107 6.343230 2.343757 2.950899 1.530307 0.000000 8.151224 5.795561 5.564027 7.836596 2.340672 4.420555 2.429003 1.524773 0.000000 8.977469 5.693683 6.157337 8.114716 1.464855 4.747882 2.326750 2.417968 1.519661 0.000000 7.181732 2.879110 4.488686 4.519132 2.501680 1.455999 1.523383 2.528426 3.725113 3.707268 0.000000 9.453568 4.738307 6.481676 7.322157 1.457918 4.457370 2.445880 3.679410 3.663650 2.415704 3.138489 0.000000 5.191028 1.228360 2.803360 2.811266 4.663103 1.398226 3.320605 3.979204 5.406707 5.607095 2.506851 5.056170 0.000000 3.994530 2.346567 2.387108 2.392114 5.995084 2.455071 4.576899 4.890614 6.368718 6.803306 3.828207 6.499321 1.484793 0.000000 4.514948 3.202947 3.660294 1.364347 6.997304 3.282181 5.642670 5.987745 7.500608 7.932978 4.625110 7.455481 2.471087 1.382085 0.000000 2.721379 3.191169 1.365179 3.663366 6.448340 3.283564 4.984992 5.011735 6.397902 6.992082 4.615952 7.056966 2.472227 1.382146 2.415997 0.000000 3.994450 4.461411 4.154905 2.386991 8.257907 4.526483 6.859605 7.024478 8.532236 9.098108 5.928431 8.783140 3.750677 2.393588 1.394877 2.789737 0.000000 5.178606 5.622963 5.648065 2.838155 9.436389 5.674906 8.093096 8.296774 9.818441 10.368360 7.008824 9.920620 4.981923 3.770377 2.511257 4.282886 1.493237 0.000000 2.692934 4.968933 3.664667 3.660015 8.609276 5.035153 7.153192 7.121937 8.567830 9.256229 6.479398 9.221361 4.248763 2.763970 2.416079 2.416092 1.394900 2.491913 0.000000 1.725244 4.453143 2.393701 4.154224 7.798330 4.527627 6.329797 6.213611 7.581196 8.290635 5.921432 8.447642 3.751598 2.393795 2.789885 1.395027 2.416043 3.777123 1.394919 0.000000 5.849419 6.026173 6.384074 3.486072 10.259341 6.591542 8.942907 9.328038 10.840277 11.245567 7.853557 10.561527 5.671516 4.548548 3.344350 5.061600 2.507267 1.525815 3.324848 4.552128 0.000000 3.544649 3.415409 1.424804 5.495507 6.165371 4.260856 4.874724 5.054668 6.087448 6.419604 5.105811 6.539981 3.404522 3.224745 4.459116 2.378062 4.965887 6.420504 4.464854 3.229914 6.872946 0.000000 6.860251 3.087555 3.888327 5.842526 2.121778 2.724041 1.099777 2.146052 2.926751 2.687441 2.161035 2.633002 3.127867 4.358217 5.554153 4.614126 6.737645 8.052054 6.920391 5.986579 8.778694 4.059001 0.000000 6.000124 4.397165 3.475048 6.220114 3.249752 3.011615 2.180423 1.095756 2.173987 3.172418 3.067579 4.440970 3.778363 4.440221 5.638354 4.287540 6.542012 7.896158 6.449700 5.421337 8.924447 4.229491 2.325333 0.000000 7.129414 4.915340 4.758158 6.141594 2.908806 2.915271 2.196355 1.096796 2.151629 3.165014 2.609006 4.297440 4.162061 4.952887 5.872455 5.188283 6.866742 8.032091 7.050028 6.291728 9.176326 5.685812 3.031209 1.770113 0.000000 8.819489 6.585151 6.374474 8.303611 2.876872 4.946198 3.161254 2.157682 1.096455 2.165530 4.211988 4.246873 6.089490 7.012374 8.042041 7.101742 9.051596 10.264184 9.134644 8.227583 11.372547 7.032894 3.868416 2.903459 2.256408 0.000000 7.971140 6.276792 5.530395 8.427715 3.256027 5.062449 3.200411 2.182492 1.094652 2.175528 4.567871 4.433984 5.898647 6.720753 7.934920 6.525687 8.866183 10.217904 8.731829 7.630996 11.235115 5.966898 3.398982 2.325224 2.886185 1.770945 0.000000 10.036132 6.686030 7.242578 9.028797 2.133252 5.685654 3.297973 3.327242 2.174687 1.094665 4.539376 2.818980 6.613856 7.836580 8.922779 8.063138 10.105063 11.339799 10.298626 9.354821 12.236110 7.506589 3.742340 4.146361 3.882928 2.359803 2.751636 0.000000 8.836665 5.661877 5.994722 8.402479 2.130400 5.109691 2.718411 2.944417 2.153223 1.097697 4.194946 2.606045 5.734132 6.904353 8.123697 6.967587 9.262117 10.596754 9.325312 8.266901 11.382546 6.026946 2.621227 3.396570 3.891957 3.016027 2.343785 1.779523 0.000000 7.689474 2.577580 4.972293 4.451736 2.817496 2.080540 2.172494 3.484725 4.525843 4.179585 1.095081 2.914834 2.637583 4.080945 4.762247 5.021499 6.138266 7.137393 6.815246 6.341669 7.800513 5.368849 2.508434 4.002113 3.674382 5.062134 5.367589 4.949561 4.548535 0.000000 7.828824 3.834337 5.307419 4.812607 2.754080 2.060708 2.176557 2.794826 3.869287 3.960071 1.095891 3.540803 3.315311 4.476829 5.074289 5.323419 6.335682 7.283542 6.973776 6.537043 8.233001 6.073598 3.081631 3.526325 2.472653 4.069018 4.832543 4.611419 4.676430 1.771357 0.000000 10.499704 5.816891 7.527352 8.334439 2.105442 5.480234 3.391544 4.425864 4.084411 2.667298 4.106764 1.095689 6.139410 7.583758 8.519174 8.136229 9.853440 10.968143 10.303418 9.524442 11.614056 7.565208 3.646834 5.261497 4.988692 4.503442 4.833830 2.629707 2.891448 3.888989 4.329139 0.000000 9.533713 4.368296 6.609671 6.728660 2.112755 4.220603 2.758352 4.159593 4.442919 3.372910 2.881962 1.094594 4.756305 6.237945 7.039078 6.987542 8.410845 9.440800 8.998867 8.367919 10.015970 6.705522 3.011448 4.921972 4.611047 4.955198 5.296740 3.779735 3.648987 2.333508 3.228865 1.755138 0.000000 9.140801 4.510271 6.154517 7.448415 2.131981 4.672186 2.716241 3.964581 3.964526 2.718643 3.562604 1.096010 5.007484 6.410858 7.460964 6.844356 8.752927 9.958114 9.092813 8.233802 10.503644 5.989007 2.435410 4.501017 4.773339 4.747707 4.518407 3.270478 2.446972 3.279150 4.215876 1.775075 1.775814 0.000000 5.644746 3.205705 3.524148 3.524912 4.279438 1.015984 2.991687 2.994593 4.500687 5.113123 2.131520 5.180025 2.090066 2.597244 3.273152 3.277985 4.340245 5.447223 4.787121 4.344005 6.553602 4.628765 3.411404 2.976035 2.650131 4.870265 5.105769 6.010346 5.577726 2.944259 2.320122 6.146806 5.010603 5.478424 0.000000 5.122450 6.526232 6.090418 3.828038 10.158397 6.388934 8.787148 8.827580 10.334490 11.008984 7.767684 10.745059 5.790590 4.482017 3.354920 4.751059 2.124280 1.098471 2.607545 3.978626 2.142493 6.942306 8.769654 8.360984 8.507217 10.734373 10.673901 11.979880 11.252443 8.002803 7.994350 11.792486 10.321321 10.793605 6.026731 0.000000 6.015396 5.743072 6.147572 2.557144 9.272183 5.550175 8.005614 8.239770 9.760644 10.287398 6.790195 9.763824 5.051553 4.051999 2.704313 4.806456 2.156024 1.096005 3.348168 4.520784 2.170041 7.009714 8.098516 7.971257 7.866610 10.118971 10.260539 11.203397 10.616784 6.900328 6.918691 10.772077 9.213458 9.914348 5.278170 1.731290 0.000000 2.832499 6.035436 4.546393 4.538823 9.661849 6.095652 8.201557 8.092145 9.515891 10.266119 7.545691 10.299238 5.336714 3.851922 3.401618 3.402501 2.155041 2.691245 1.087955 2.156356 3.382007 5.280122 7.966494 7.377140 7.988999 10.057366 9.627805 11.307053 10.326383 7.897296 8.005593 11.380132 10.086179 10.160700 5.786496 2.399185 3.653191 0.000000 6.234878 5.426118 6.310016 3.063012 9.786829 6.253657 8.532914 9.087734 10.581531 10.844962 7.406013 9.956177 5.252991 4.342387 3.181713 5.048972 2.792447 2.179594 3.784099 4.813244 1.094871 6.670415 8.337091 8.758938 8.999691 11.153163 11.028413 11.821774 10.958114 7.214511 7.832039 10.992792 9.349484 9.878382 6.371632 3.068179 2.559397 4.087283 0.000000 6.786833 7.004584 7.447046 4.235786 11.159710 7.483966 9.873166 10.254631 11.774687 12.187387 8.713519 11.457092 6.641235 5.561162 4.289650 6.110314 3.449830 2.162517 4.256580 5.553056 1.094690 7.965812 9.765204 9.890627 10.036131 12.258051 12.204219 13.155112 12.368921 8.640833 9.010417 12.491217 10.860977 11.447013 7.401355 2.465199 2.479040 4.153389 1.772140 0.000000 5.373514 6.292353 6.271807 4.211407 10.654704 7.028374 9.292891 9.635739 11.125140 11.552661 8.334799 10.953594 5.997485 4.770102 3.773240 5.012377 2.776071 2.176443 3.143923 4.312001 1.095377 6.629266 9.018592 9.125011 9.570360 11.721702 11.424520 12.580308 11.599914 8.307203 8.814121 12.027680 10.479156 10.798146 7.013304 2.499817 3.083907 2.998847 1.769938 1.771744 0.000000 6.284975 4.158599 5.537935 0.969498 7.926136 4.391327 6.748736 7.309977 8.804344 9.071155 5.453048 8.198834 3.733059 3.177652 1.936128 4.333914 2.454868 2.384001 3.831795 4.589290 2.792647 6.192866 6.783230 7.174764 7.084905 9.258007 9.393860 9.976847 9.352666 5.318903 5.704700 9.197715 7.552214 8.316623 4.461395 3.431430 2.001172 4.546282 2.325928 3.410801 3.661931 0.000000 4.260088 2.674808 2.091903 5.049223 6.017427 4.078671 4.777328 5.278740 6.353912 6.466863 4.839449 6.179688 3.004437 3.038742 4.191222 2.627924 4.863669 6.248178 4.622837 3.605006 6.538022 1.093968 3.914394 4.630195 5.919431 7.319118 6.379748 7.545110 6.073465 4.883905 5.866047 7.222585 6.211072 5.592680 4.640984 6.914812 6.789494 5.507608 6.173995 7.627559 6.352242 5.716037 0.000000 3.046903 4.305265 2.077571 6.025651 7.249140 5.227141 5.959307 6.057637 7.060936 7.447322 6.161544 7.613251 4.292550 3.817586 4.881294 2.766894 5.109295 6.506122 4.377103 3.151853 6.844864 1.093947 5.144873 5.165829 6.653691 7.994275 6.851446 8.527711 7.011676 6.414363 7.108062 8.629271 7.776995 7.022803 5.512402 6.926279 7.234529 5.015322 6.736327 7.926412 6.432635 6.611828 1.787993 0.000000 4.293307 3.891465 2.048389 6.342359 5.767212 4.570066 4.611472 4.720085 5.525726 5.809147 5.165007 6.144344 3.950467 4.062775 5.377763 3.275172 5.971892 7.443769 5.471698 4.179817 7.943888 1.093590 3.706869 3.881734 5.503259 6.527779 5.275570 6.869047 5.291254 5.473763 6.147323 7.101971 6.476258 5.514114 4.969905 7.957346 7.981029 6.278632 7.717337 9.035883 7.721088 7.102877 1.775018 1.774775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4316387 0.1341793 0.1126611</array>
                  </module>
               </module>
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                        <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">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</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">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="274">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="274">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="274">0.74381 1.22405 0.97440 1.00969 1.08796 0.92010 1.80295 1.78351 1.80243 0.22690 0.22836 0.22756 0.93089 0.68447 0.91714 0.92646 0.53925 0.96181 1.13245 0.85923 0.97012 0.84896 1.27551 1.05727 1.07355 0.41994 0.37876 0.21925 1.13215 0.85960 0.92976 0.88756 1.18653 1.24407 1.05998 0.35845 0.36044 0.24366 1.13219 0.85954 0.94346 0.87770 1.16211 1.01789 1.31542 0.33416 0.23062 0.51125 1.15942 0.83079 0.83632 0.76074 0.90843 1.03033 1.07848 0.07307 0.18942 0.23445 1.15917 0.83114 0.82615 0.69648 0.98132 1.15055 0.97916 0.14190 0.43953 0.12136 1.17434 0.81402 0.73780 0.51588 0.80955 0.87888 0.92252 -0.05069 0.02250 0.11245 1.17424 0.81416 0.72595 0.60976 0.88977 0.90671 0.89188 0.13430 0.21006 0.14723 1.17423 0.81420 0.72627 0.59489 0.86265 0.92054 0.90477 0.09338 0.18410 0.16738 1.17430 0.81414 0.73568 0.59886 0.91198 0.82390 0.91815 0.17938 0.12360 0.13721 1.17426 0.81416 0.73450 0.64872 0.78288 0.90820 0.97158 0.06682 0.13573 0.28652 1.17423 0.81430 0.73555 0.68433 0.94719 0.92520 0.83495 0.21876 0.19884 0.12437 1.17444 0.81387 0.78496 0.27148 0.88875 0.77272 0.85991 0.12799 0.14383 0.03926 1.17416 0.81374 0.74950 0.39465 0.92071 0.92553 0.83947 -0.00789 -0.09155 0.23154 1.17429 0.81375 0.76684 0.31742 0.96135 0.78590 0.84620 0.11845 0.06348 0.18254 1.17429 0.81378 0.76466 0.25783 0.83972 0.89460 0.85573 -0.07166 -0.07311 0.16163 1.17426 0.81390 0.74927 0.35435 0.90241 0.92140 0.81573 -0.21665 -0.14847 0.19080 1.17418 0.81421 0.71839 0.67970 0.89390 0.91914 0.89712 0.16041 0.22970 0.14022 1.17432 0.81394 0.74856 0.52988 0.92502 0.91975 0.79769 0.21530 0.09176 0.22777 1.17429 0.81383 0.73819 0.69936 0.94993 0.79609 0.87690 0.13882 -0.02868 0.25587 1.17422 0.81434 0.72748 0.66938 0.90701 0.92960 0.88546 0.18801 0.23232 0.14196 1.17429 0.81431 0.74740 0.67457 0.97870 0.97111 0.71612 0.20857 0.18544 0.06955 0.52166 0.22986 0.51797 0.24491 0.52087 0.26106 0.51961 0.25261 0.51931 0.26774 0.52148 0.24716 0.52153 0.29303 0.51558 0.22900 0.51654 0.24377 0.51700 0.25563 0.51838 0.25053 0.51721 0.28644 0.49784 0.18984 0.51702 0.23708 0.51879 0.26349 0.51571 0.22024 0.51660 0.27064 0.51481 0.25598 0.51312 0.24808 0.49065 0.13734 0.51489 0.23217 0.51840 0.25833 0.51734 0.25212</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2027 0.9125 1.3373</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7336</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.7505 -139.2133 -138.6292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.7771 -3.5017 6.8081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4471 -8.0156 -7.4315 -13.7771 -3.5017 6.8081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.4081 84.6280 11.4709 1.1723 49.8901 -4.0727 15.5116 8.4306 -12.8369 -8.4678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8992.5513 -2433.8105 -771.8939 -354.5658 -147.0612 -247.4963 37.7075 42.9605 46.7541 -1948.2069 -1724.8641 -527.1628 -29.5477 -7.9860 -44.9597</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="-3.72195"
                                 y3="-3.417851"
                                 z3="-1.233851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.654353"
                                 y3="0.00059"
                                 z3="-1.864001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.844462"
                                 y3="-2.40907"
                                 z3="-1.382922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.622176"
                                 y3="1.806621"
                                 z3="0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.64044"
                                 y3="0.632129"
                                 z3="-0.22469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.882688"
                                 y3="0.804917"
                                 z3="0.300075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.315101"
                                 y3="0.142424"
                                 z3="0.261676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.555508"
                                 y3="-0.263431"
                                 z3="1.747176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.936906"
                                 y3="0.352661"
                                 z3="2.103575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.686436"
                                 y3="0.268859"
                                 z3="0.758954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.262316"
                                 y3="1.26952"
                                 z3="0.076539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.952558"
                                 y3="0.337633"
                                 z3="-1.629977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.162184"
                                 y3="0.198895"
                                 z3="-0.705668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.256008"
                                 y3="-0.220524"
                                 z3="-0.365424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.153548"
                                 y3="0.612904"
                                 z3="0.354841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.735118"
                                 y3="-1.475757"
                                 z3="-0.85209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.524081"
                                 y3="0.282631"
                                 z3="0.540828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.478768"
                                 y3="1.225968"
                                 z3="1.260267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.981019"
                                 y3="-0.945768"
                                 z3="0.01609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.098701"
                                 y3="-1.807222"
                                 z3="-0.656227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.937807"
                                 y3="2.421678"
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                           </atom>
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                                 id="a42"
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                                 id="a44"
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                                 y3="-2.686971"
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                                 id="a45"
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                                 y3="-3.37866"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.130658 8.664928 9.201325 8.178779 10.262521 10.938794 11.951804 11.579500 8.178316 8.025092 11.772209 10.246332 11.122810 5.788856 0.000000 6.094280 6.405763 6.253591 2.742721 9.053906 5.326453 7.734518 7.823297 9.052140 9.911230 6.647939 9.845737 5.290653 4.196615 2.812799 4.907394 2.183074 1.111704 3.360620 4.548043 2.196078 7.290851 7.796532 8.194426 6.943584 8.861708 9.674283 10.697371 10.503776 7.108208 6.682900 10.744682 9.347479 10.272350 4.567709 1.759583 0.000000 2.892940 6.154326 4.606047 4.629054 9.853859 6.254763 8.456223 8.783663 10.277070 10.835846 7.709092 10.259051 5.452396 3.940034 3.424458 3.449453 2.173795 2.757908 1.094584 2.166336 3.668952 5.361774 8.022946 8.791638 8.200586 10.452236 10.887501 11.790901 11.123751 7.992538 8.240490 11.288722 9.655142 10.353141 5.972697 2.397947 3.646728 0.000000 6.582485 5.936300 6.489361 2.890693 9.055772 5.454244 7.950921 8.500979 9.641879 10.184329 6.590677 9.577062 5.159916 4.330884 3.116311 5.160496 2.855673 2.226033 3.980705 4.986955 1.106521 7.071152 8.004203 9.041547 7.815346 9.372109 10.476999 10.851433 10.869215 6.646325 6.679557 10.364618 8.848304 10.128852 5.009745 3.116396 2.607616 4.376644 0.000000 7.113237 7.533960 7.641299 4.199911 10.616058 6.922706 9.433899 9.803267 10.969521 11.655889 8.137072 11.223968 6.670181 5.629071 4.299013 6.253555 3.522563 2.205462 4.447597 5.729989 1.104920 8.318825 9.483923 10.279729 9.009657 10.687062 11.716681 12.352094 12.323759 8.309119 8.167322 12.040879 10.542976 11.740585 6.337470 2.520908 2.515768 4.433891 1.788824 0.000000 5.789471 6.597330 6.485456 4.106931 10.212938 6.524651 9.023297 9.588564 10.864836 11.369086 7.793446 10.620179 5.931876 4.790427 3.719036 5.149610 2.836139 2.197399 3.391705 4.533650 1.103872 6.952530 8.885668 9.974580 8.939324 10.724470 11.665394 12.122243 11.939626 7.831521 8.055835 11.478037 9.849107 11.036234 6.164608 2.519862 3.111017 3.390659 1.776123 1.788744 0.000000 6.456728 4.950778 5.670251 0.988594 7.349830 3.713931 6.161567 6.468746 7.591915 8.311632 4.884043 8.113211 3.864313 3.254355 1.992746 4.437213 2.507360 2.421247 3.906079 4.663599 2.755478 6.591274 6.352781 7.032689 5.680816 7.317037 8.357141 9.012388 9.007670 5.240735 4.857708 8.937477 7.575925 8.667157 3.014692 3.488336 2.059489 4.634771 2.264755 3.380777 3.628508 0.000000 4.357832 2.326272 2.110822 5.519765 6.225044 4.451597 5.348022 6.467392 7.755999 7.461965 5.093809 5.846659 3.150487 3.329887 4.606588 2.789565 5.305541 6.750340 4.948816 3.808766 7.110412 1.102513 4.485388 6.433140 6.657479 8.220954 8.566450 8.322816 7.518128 4.785085 6.138708 6.790052 5.077287 5.695260 5.197814 7.339949 7.328070 5.818108 6.800600 8.214330 6.872183 6.351767 0.000000 2.916052 3.898442 2.141922 6.144278 7.853584 5.672513 6.827066 7.728994 9.136795 8.995962 6.583893 7.568760 4.333974 3.860050 4.928488 2.720201 5.147617 6.576375 4.332138 3.069639 7.033839 1.105778 5.927849 7.550579 7.789203 9.640768 9.852452 9.927182 8.978687 6.427326 7.588971 8.547071 6.865234 7.323367 6.211842 6.907768 7.320971 4.943060 6.998119 8.116776 6.612827 6.839272 1.829539 0.000000 4.026985 3.669336 2.062549 6.691418 6.847826 5.459877 5.941641 6.811394 8.140144 7.856900 6.096361 6.457923 4.291850 4.299769 5.627398 3.325292 6.153326 7.664534 5.494016 4.127888 8.279294 1.100192 4.903666 6.477273 7.084413 8.798010 8.776514 8.804117 7.665643 5.989737 7.176746 7.441061 5.920021 6.005233 6.152611 8.076755 8.227723 6.232091 8.139128 9.374334 8.028644 7.533661 1.813411 1.806112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3956514 0.1255938 0.1053254</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= 260 261 261 261 261 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 16653 NPrTT= 83151 LenC2= 13959 LenP2D= 42752.</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= 274 RedAO= T EigKep= 2.79D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45.</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">-1416.91081322892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.89807815054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012735078378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.17949440327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281416252726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.70351263816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.475981765108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.21242851219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.508915874032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.35574609975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143317587554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36239233469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006646234946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36332047544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000928140754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36360550447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285029028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36362191656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016412088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388507538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263158824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388490145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388550490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388580773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388588884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388589230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388589254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388589255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.36388589254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1417.36388589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.413124340912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.367180729185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.516717520150e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367654.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247704 IEndB=      247704 NGot=  2818572288 MDV=  2108602935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602935 LenY=  2108527418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.66590070e-01 3.58991429e-01 5.26136003e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133470 -0.043374730 0.000063526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020018014 0.014272412 -0.055517328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026296487 -0.008108256 0.023107538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028075256 0.020271206 -0.001984967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004898449 0.010196369 -0.004008559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020134669 -0.001271393 -0.011470043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000476178 0.001462778 0.013762592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011219054 -0.009531706 0.004888427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008989529 -0.011577869 0.011890798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006496023 0.000065289 0.008593142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160800 0.005295532 -0.003688218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003758807 0.013091989 0.002251271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010007056 -0.006216190 0.046370677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022302193 0.016541763 0.010094055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018180486 -0.012767371 0.001203594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014586348 -0.008243445 -0.000494144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015546309 -0.003137571 0.008235660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008569153 -0.002218268 0.009158976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923219 -0.003004929 0.000390318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008113619 0.022912544 0.001666639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004941560 0.005469928 -0.002712447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851243 -0.007367204 -0.022770064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005681758 -0.003228079 -0.011670928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005951554 -0.001654101 -0.000170088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003970009 0.004973124 0.002898809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565305 -0.000190220 0.003562129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002208190 -0.006144248 0.000429604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458680 0.003570462 -0.001726135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122461 -0.007060708 -0.012679617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001278901 0.003592042 -0.005361619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007605538 0.002052964 0.004021546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006088309 0.000598551 0.000311635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076825 0.004839141 -0.001150553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792878 -0.007902587 -0.011875610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172965 -0.002507778 0.002489513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860821 -0.002591242 0.002818068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903625 0.007578081 0.003320249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003748276 -0.001989429 0.001765503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002687295 0.003297804 -0.007025924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005846771 0.004627168 -0.000201551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001206148 -0.004289394 -0.002818771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012567039 0.010250156 -0.000322060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002399 0.007378923 -0.004303867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006983164 -0.005686320 -0.003713029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004787115 -0.002275188 0.002371253</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055517328</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011339228</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">-1417.39429851128</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434544224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046930959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434505888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000383358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434572334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000664457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434579014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434581802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434582049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434582060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39434582060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1417.39434582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411418421215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.272892396933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.470866934403e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367654.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247704 IEndB=      247704 NGot=  2818572288 MDV=  2108602935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602935 LenY=  2108527418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="274">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-100.702691 -18.813094 -18.772018 -18.723349 -14.014722 -13.974629 -9.996935 -9.986142 -9.977597 -9.964464 -9.933768 -9.930405 -9.929477 -9.927426 -9.924769 -9.917378 -9.914781 -9.908846 -9.908598 -9.898498 -9.889270 -9.888345 -9.181560 -7.007494 -6.993590 -6.993100 -0.990340 -0.953692 -0.933733 -0.839778 -0.827113 -0.809824 -0.769625 -0.735698 -0.701339 -0.691867 -0.673625 -0.668310 -0.623867 -0.612049 -0.595592 -0.585629 -0.572168 -0.553528 -0.529846 -0.513326 -0.494133 -0.487299 -0.477738 -0.463107 -0.434672 -0.432709 -0.427144 -0.423818 -0.408976 -0.406052 -0.400540 -0.392823 -0.384216 -0.373843 -0.371418 -0.367042 -0.363410 -0.361120 -0.353379 -0.348930 -0.340560 -0.335940 -0.330549 -0.328728 -0.325209 -0.321048 -0.314531 -0.304901 -0.304062 -0.292047 -0.290301 -0.278530 -0.275014 -0.268336 -0.265423 -0.230113 -0.216318 -0.206223 -0.202481 -0.196101 -0.147945 -0.067444 -0.042512 -0.018057 -0.000861 0.010284 0.059385 0.071968 0.081636 0.087353 0.088875 0.094574 0.101259 0.107506 0.110052 0.116942 0.119091 0.123541 0.128801 0.135030 0.140758 0.142793 0.149422 0.153361 0.154410 0.158674 0.161793 0.163992 0.170824 0.177277 0.183768 0.186721 0.192061 0.193305 0.197904 0.201851 0.209247 0.213424 0.221756 0.226324 0.227013 0.230421 0.233812 0.238361 0.240806 0.247278 0.250744 0.260100 0.268637 0.274895 0.276666 0.283728 0.293290 0.295164 0.301971 0.306699 0.313220 0.317061 0.327926 0.333816 0.336371 0.346308 0.353363 0.356932 0.362924 0.369706 0.370365 0.377785 0.381713 0.390828 0.401483 0.404642 0.409147 0.418070 0.423714 0.425221 0.431661 0.437958 0.446457 0.457218 0.459949 0.467402 0.476531 0.479705 0.489054 0.498744 0.513136 0.523243 0.529953 0.538107 0.547424 0.550512 0.556928 0.561960 0.573060 0.617045 0.618241 0.624139 0.643435 0.679730 0.682315 0.699770 0.706446 0.721757 0.742309 0.764921 0.769270 0.785990 0.808286 0.814565 0.820742 0.857693 0.861208 0.878544 0.892661 0.900177 0.903240 0.916091 0.921601 0.937411 0.946843 0.953666 0.974489 0.977480 0.982722 0.985009 0.998108 1.005148 1.030041 1.044499 1.054687 1.063939 1.071328 1.083717 1.093639 1.097840 1.101536 1.111115 1.119520 1.134251 1.140178 1.141616 1.148299 1.155984 1.160399 1.187069 1.196540 1.202053 1.207397 1.217474 1.241493 1.264631 1.294819 1.325041 1.353248 1.365842 1.427207 1.518912 1.570792 1.687368 1.750248 1.790021 5.886187 5.914261 5.930145 8.833068 22.271251 22.482967 22.533872 22.539832 22.554852 22.560520 22.575791 22.587188 22.604650 22.627403 22.633213 22.666581 22.676126 22.687373 22.699726 22.792544 31.504057 31.555551 41.505584 41.563054 41.596148 217.737668</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19318.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:24:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O O O N N 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</array>
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                     </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="cc:pointgroup">C01 [X(C16H23Cl1N2O3)]</scalar>
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                  <atom elementType="H"
                        id="a30"
                        x3="2.34042508"
                        y3="1.65543622"
                        z3="-0.95552445"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.48270451"
                        y3="2.09622427"
                        z3="0.77505962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.86110297"
                        y3="0.88705163"
                        z3="-1.93829545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.12140655"
                        y3="0.66446288"
                        z3="-2.27897487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.12468431"
                        y3="-0.75156523"
                        z3="-1.82246444"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.38587933"
                        y3="1.08073585"
                        z3="1.14893592"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.3716237"
                        y3="0.65806998"
                        z3="1.5771452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.02751528"
                        y3="1.60588945"
                        z3="2.20255992"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.02676571"
                        y3="-1.23920782"
                        z3="0.15181766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.08766977"
                        y3="3.03350467"
                        z3="0.02128547"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.62308993"
                        y3="3.08353714"
                        z3="0.93773229"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.46862171"
                        y3="2.05519475"
                        z3="-0.5176907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.3399228"
                        y3="2.36025222"
                        z3="1.29456031"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.32371771"
                        y3="-1.58624549"
                        z3="-3.25571556"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.78475236"
                        y3="-2.68697123"
                        z3="-3.28724745"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.13213355"
                        y3="-3.37865951"
                        z3="-3.05821042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146934</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H23ClN2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.72195"
                        y3="-3.41785"
                        z3="-1.23385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.65435"
                        y3="0.00059"
                        z3="-1.8640"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.84446"
                        y3="-2.40907"
                        z3="-1.38292"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.62218"
                        y3="1.80662"
                        z3="0.90004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.64044"
                        y3="0.63213"
                        z3="-0.22469"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.88269"
                        y3="0.80492"
                        z3="0.30008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3151"
                        y3="0.14242"
                        z3="0.26168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.55551"
                        y3="-0.26343"
                        z3="1.74718"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.93691"
                        y3="0.35266"
                        z3="2.10358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.68644"
                        y3="0.26886"
                        z3="0.75895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26232"
                        y3="1.26952"
                        z3="0.07654"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.95256"
                        y3="0.33763"
                        z3="-1.62998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.16218"
                        y3="0.1989"
                        z3="-0.70567"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.25601"
                        y3="-0.22052"
                        z3="-0.36542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.15355"
                        y3="0.6129"
                        z3="0.35484"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.73512"
                        y3="-1.47576"
                        z3="-0.85209"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.52408"
                        y3="0.28263"
                        z3="0.54083"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.47877"
                        y3="1.22597"
                        z3="1.26027"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.98102"
                        y3="-0.94577"
                        z3="0.01609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.0987"
                        y3="-1.80722"
                        z3="-0.65623"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.93781"
                        y3="2.42168"
                        z3="0.37811"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.77898"
                        y3="-2.51039"
                        z3="-2.86299"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96585"
                        y3="-0.73386"
                        z3="-0.32811"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60102"
                        y3="-1.36401"
                        z3="1.83667"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.74433"
                        y3="0.08539"
                        z3="2.41127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.82972"
                        y3="1.4106"
                        z3="2.40512"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.45188"
                        y3="-0.19003"
                        z3="2.91495"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.54355"
                        y3="0.96513"
                        z3="0.69401"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.07799"
                        y3="-0.76955"
                        z3="0.60089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.34043"
                        y3="1.65544"
                        z3="-0.95552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.48271"
                        y3="2.09622"
                        z3="0.77506"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8611"
                        y3="0.88705"
                        z3="-1.9383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.12141"
                        y3="0.66446"
                        z3="-2.27897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.12468"
                        y3="-0.75157"
                        z3="-1.82246"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.38588"
                        y3="1.08074"
                        z3="1.14894"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.37162"
                        y3="0.65807"
                        z3="1.57715"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.02752"
                        y3="1.60589"
                        z3="2.20256"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.02677"
                        y3="-1.23921"
                        z3="0.15182"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.08767"
                        y3="3.0335"
                        z3="0.02129"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.62309"
                        y3="3.08354"
                        z3="0.93773"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.46862"
                        y3="2.05519"
                        z3="-0.51769"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.33992"
                        y3="2.36025"
                        z3="1.29456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.32372"
                        y3="-1.58625"
                        z3="-3.25572"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.78475"
                        y3="-2.68697"
                        z3="-3.28725"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.13213"
                        y3="-3.37866"
                        z3="-3.05821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</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/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/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-20217.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=000146934-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000312 0.000060 0.110916 0.025675</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">-2.490379e-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">1973.2127199189</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.72195"
                                 y3="-3.417851"
                                 z3="-1.233851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.654353"
                                 y3="0.00059"
                                 z3="-1.864001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.844462"
                                 y3="-2.40907"
                                 z3="-1.382922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.622176"
                                 y3="1.806621"
                                 z3="0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.64044"
                                 y3="0.632129"
                                 z3="-0.22469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.882688"
                                 y3="0.804917"
                                 z3="0.300075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.315101"
                                 y3="0.142424"
                                 z3="0.261676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.555508"
                                 y3="-0.263431"
                                 z3="1.747176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.936906"
                                 y3="0.352661"
                                 z3="2.103575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.686436"
                                 y3="0.268859"
                                 z3="0.758954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.262316"
                                 y3="1.26952"
                                 z3="0.076539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.952558"
                                 y3="0.337633"
                                 z3="-1.629977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.162184"
                                 y3="0.198895"
                                 z3="-0.705668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.256008"
                                 y3="-0.220524"
                                 z3="-0.365424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.153548"
                                 y3="0.612904"
                                 z3="0.354841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.735118"
                                 y3="-1.475757"
                                 z3="-0.85209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.524081"
                                 y3="0.282631"
                                 z3="0.540828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.478768"
                                 y3="1.225968"
                                 z3="1.260267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.981019"
                                 y3="-0.945768"
                                 z3="0.01609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.098701"
                                 y3="-1.807222"
                                 z3="-0.656227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.937807"
                                 y3="2.421678"
                                 z3="0.37811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.778984"
                                 y3="-2.510387"
                                 z3="-2.862992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.965853"
                                 y3="-0.733855"
                                 z3="-0.328112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.601015"
                                 y3="-1.364005"
                                 z3="1.836668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.744329"
                                 y3="0.085388"
                                 z3="2.411272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.829725"
                                 y3="1.410595"
                                 z3="2.40512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.451879"
                                 y3="-0.190034"
                                 z3="2.914952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.543552"
                                 y3="0.965133"
                                 z3="0.694011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.07799"
                                 y3="-0.769554"
                                 z3="0.600891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.340425"
                                 y3="1.655436"
                                 z3="-0.955524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.482705"
                                 y3="2.096224"
                                 z3="0.77506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.861103"
                                 y3="0.887052"
                                 z3="-1.938295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.121407"
                                 y3="0.664463"
                                 z3="-2.278975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.124684"
                                 y3="-0.751565"
                                 z3="-1.822464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.385879"
                                 y3="1.080736"
                                 z3="1.148936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.371624"
                                 y3="0.65807"
                                 z3="1.577145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.027515"
                                 y3="1.605889"
                                 z3="2.20256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.026766"
                                 y3="-1.239208"
                                 z3="0.151818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.08767"
                                 y3="3.033505"
                                 z3="0.021285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.62309"
                                 y3="3.083537"
                                 z3="0.937732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.468622"
                                 y3="2.055195"
                                 z3="-0.517691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.339923"
                                 y3="2.360252"
                                 z3="1.29456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.323718"
                                 y3="-1.586245"
                                 z3="-3.255716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.784752"
                                 y3="-2.686971"
                                 z3="-3.287247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.132134"
                                 y3="-3.37866"
                                 z3="-3.05821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.588815 0.000000 3.052834 2.878254 0.000000 6.021431 4.010515 4.856829 0.000000 9.346139 4.356039 6.377660 6.470301 0.000000 6.433303 2.319979 4.018114 2.763640 3.798149 0.000000 8.026970 3.408548 5.149445 5.249167 1.494285 2.521310 0.000000 8.473387 4.639721 5.810423 5.640139 2.422264 3.221713 1.558597 0.000000 10.016534 5.848579 7.294315 6.825252 2.363644 4.460250 2.463137 1.553979 0.000000 10.299555 5.680996 7.376420 7.469968 1.481090 4.855298 2.426211 2.408479 1.541695 0.000000 7.713625 2.821600 5.031314 4.006982 2.480419 1.472820 1.553376 2.610232 3.478928 3.632026 0.000000 9.460849 4.317746 6.419568 7.196250 1.469346 4.528498 2.509526 3.703807 3.733615 2.500060 3.319339 0.000000 5.333510 1.274084 2.876368 2.889119 4.524799 1.377646 3.298459 4.212462 5.541973 5.715538 2.483675 4.880705 0.000000 4.130125 2.438053 2.448348 2.417599 5.959440 2.463420 4.628177 5.255055 6.691538 7.049911 3.846319 6.360576 1.517546 0.000000 4.607691 3.630771 3.723688 1.415823 6.818687 3.042794 5.489641 5.941370 7.307553 7.857927 4.473081 7.383226 2.580445 1.420902 0.000000 2.804456 2.985488 1.395035 3.722460 6.744224 3.658123 5.418828 6.018026 7.522963 7.792215 4.937446 6.972697 2.534887 1.428986 2.448320 0.000000 4.108796 4.829292 4.257514 2.463497 8.207775 4.444137 6.846312 7.202363 8.604382 9.213110 5.888285 8.750362 3.892212 2.493715 1.421982 2.869240 0.000000 5.325266 6.132824 5.779977 2.937183 9.258385 5.463009 7.931938 8.185657 9.493616 10.222463 6.844364 9.904169 5.143755 3.888623 2.569493 4.391923 1.522795 0.000000 2.782205 5.090875 3.733159 3.731105 8.767970 5.176987 7.380911 7.762827 9.250562 9.771737 6.624982 9.174173 4.358591 2.845561 2.425667 2.465501 1.411774 2.551895 0.000000 1.821048 4.337317 2.443747 4.202611 8.125944 4.856876 6.766130 7.241418 8.766560 9.137367 6.224451 8.388764 3.828880 2.449019 2.787935 1.416894 2.445685 3.844187 1.404492 0.000000 6.178740 6.493149 6.572125 3.412347 9.762616 6.041371 8.562654 9.012245 10.235625 10.846853 7.297958 10.305095 5.667914 4.592354 3.320287 5.192361 2.569167 1.555198 3.519403 4.726072 0.000000 3.484055 3.058994 1.484978 5.788602 6.797514 4.874155 5.793314 6.714930 8.095383 7.914819 5.672570 6.517831 3.588879 3.421823 4.690290 2.455276 5.188689 6.682067 4.581503 3.278009 7.219821 0.000000 7.262982 2.870783 4.293887 5.386314 2.163527 2.664961 1.112515 2.208124 3.313407 3.096566 2.161531 2.605751 2.978780 4.253118 5.337457 4.787912 6.626277 7.860422 6.958621 6.167543 8.539554 4.858548 0.000000 8.201962 4.923402 5.587503 6.181575 3.051910 3.801926 2.198107 1.105144 2.191526 2.859492 3.438840 4.091438 4.553206 5.454120 6.262506 5.976305 7.426817 8.504298 7.808756 7.162204 9.453585 6.525748 2.342390 0.000000 8.208067 4.759532 5.787715 4.930806 3.292789 2.905268 2.224814 1.104857 2.230136 3.379321 2.661857 4.612114 4.049157 4.879172 5.338200 5.757790 6.544496 7.402626 7.213216 6.865313 8.282947 6.853440 2.867831 1.778994 0.000000 10.473163 6.135735 7.818919 6.636953 2.749134 4.514107 2.914909 2.204287 1.105279 2.178848 3.468974 4.177121 5.738568 6.882776 7.321616 7.876396 8.633305 9.380449 9.428103 9.087691 10.026751 8.636245 3.942492 3.087276 2.470848 0.000000 10.573103 6.774289 7.939758 7.621599 3.345405 5.357706 3.422897 2.228298 1.103652 2.216738 4.512228 4.602622 6.421918 7.467097 8.064825 8.215632 9.296652 10.166651 9.897176 9.406436 11.009186 8.808651 4.122321 2.442663 2.767739 1.791373 0.000000 11.327300 6.492799 8.383415 8.211557 2.139331 5.676816 3.359562 3.398078 2.223354 1.106193 4.336232 2.885470 6.577848 7.959982 8.710835 8.768395 10.091903 11.039937 10.718102 10.123346 11.577691 8.851612 4.090382 3.922891 4.261107 2.462424 2.731069 0.000000 10.315938 6.007050 7.385382 8.125191 2.170910 5.436967 2.929219 2.816566 2.195336 1.120982 4.357997 2.732990 6.135287 7.417730 8.350446 7.978379 9.659734 10.763922 10.077535 9.320341 11.470893 7.876997 3.248033 2.831240 3.888663 3.092969 2.466320 1.798488 0.000000 7.910000 2.531143 5.181350 4.378146 2.621325 2.103547 2.172734 3.530307 4.218652 4.007221 1.104620 3.002454 2.632237 4.098997 4.795803 5.140537 6.206134 7.183005 6.904415 6.454740 7.438976 5.542854 2.548238 4.301447 3.736777 4.189330 5.297876 4.567687 4.719364 0.000000 8.540403 3.833953 6.002050 4.116982 2.792650 2.110246 2.184898 2.768373 3.290603 3.688281 1.104510 3.870015 3.343237 4.543787 4.885864 5.761657 6.278970 7.032416 7.183974 6.959710 7.438245 6.715274 3.075674 3.788247 2.605590 2.938654 4.315334 4.216209 4.600988 1.791496 0.000000 10.529166 5.282195 7.492494 8.056128 2.119303 5.459090 3.446225 4.496896 4.180482 2.772692 4.142114 1.105611 5.871167 7.372511 8.340759 8.029027 9.725896 10.828601 10.200305 9.443564 11.150662 7.515877 3.688157 4.942226 5.410700 4.494785 4.988144 2.720454 3.039547 3.735161 4.498663 0.000000 8.903697 3.554349 5.908415 6.663286 2.119087 4.142527 2.716167 4.170266 4.468669 3.440179 3.061170 1.104006 4.285732 5.775939 6.805491 6.396517 8.157853 9.316895 8.573767 7.802083 9.602982 5.868099 2.663919 4.617792 4.922407 4.795745 5.429291 3.846535 3.765402 2.430113 3.749988 1.786659 0.000000 9.258427 4.533357 6.210574 7.712097 2.168406 4.992228 2.901284 3.929748 4.082690 2.832057 3.985492 1.119389 5.174651 6.566445 7.718490 6.965843 9.025289 10.278140 9.291492 8.372490 10.778020 6.247355 2.625634 4.010723 4.928600 4.757563 4.781787 3.360489 2.604182 3.781182 4.673017 1.800221 1.794464 0.000000 6.541347 3.211944 4.483613 2.149685 4.493260 1.021499 3.201250 3.494456 4.706727 5.376536 2.169491 5.397140 2.065730 2.585025 2.701508 3.877936 4.036651 4.868088 4.945691 4.872496 5.543819 5.508960 3.482912 4.097174 2.854207 4.629749 5.513440 6.175537 6.010329 2.929041 2.359593 6.288608 5.087045 5.885815 0.000000 5.218837 6.970378 6.218082 3.979448 10.172940 6.385052 8.800883 8.976177 10.326480 11.095117 7.804020 10.815593 6.003758 4.635062 3.442685 4.866064 2.151354 1.104587 2.634952 4.028870 2.176280 7.130658 8.664928 9.201325 8.178779 10.262522 10.938795 11.951805 11.579501 8.178316 8.025093 11.772209 10.246333 11.122810 5.788856 0.000000 6.094280 6.405762 6.253591 2.742721 9.053905 5.326453 7.734518 7.823297 9.052139 9.911231 6.647938 9.845736 5.290652 4.196615 2.812799 4.907394 2.183074 1.111704 3.360620 4.548042 2.196079 7.290850 7.796531 8.194426 6.943584 8.861708 9.674283 10.697371 10.503776 7.108207 6.682900 10.744681 9.347479 10.272349 4.567708 1.759583 0.000000 2.892941 6.154327 4.606047 4.629054 9.853859 6.254764 8.456224 8.783663 10.277070 10.835847 7.709092 10.259051 5.452396 3.940035 3.424459 3.449454 2.173795 2.757907 1.094585 2.166336 3.668952 5.361775 8.022947 8.791638 8.200586 10.452236 10.887501 11.790901 11.123751 7.992539 8.240491 11.288722 9.655143 10.353141 5.972697 2.397947 3.646728 0.000000 6.582485 5.936300 6.489362 2.890693 9.055772 5.454245 7.950922 8.500980 9.641879 10.184330 6.590677 9.577062 5.159916 4.330884 3.116311 5.160497 2.855672 2.226033 3.980705 4.986955 1.106521 7.071152 8.004203 9.041548 7.815347 9.372110 10.476999 10.851433 10.869215 6.646325 6.679558 10.364618 8.848305 10.128851 5.009745 3.116397 2.607617 4.376644 0.000000 7.113238 7.533960 7.641299 4.199911 10.616057 6.922706 9.433899 9.803268 10.969521 11.655889 8.137072 11.223968 6.670181 5.629071 4.299013 6.253555 3.522562 2.205462 4.447597 5.729989 1.104919 8.318825 9.483922 10.279729 9.009657 10.687062 11.716681 12.352093 12.323759 8.309119 8.167323 12.040879 10.542976 11.740585 6.337470 2.520907 2.515769 4.433891 1.788824 0.000000 5.789472 6.597331 6.485456 4.106931 10.212938 6.524651 9.023297 9.588565 10.864836 11.369087 7.793446 10.620179 5.931877 4.790428 3.719036 5.149611 2.836139 2.197399 3.391705 4.533650 1.103872 6.952530 8.885669 9.974580 8.939325 10.724471 11.665395 12.122243 11.939627 7.831521 8.055836 11.478037 9.849107 11.036234 6.164608 2.519862 3.111018 3.390659 1.776123 1.788744 0.000000 6.456728 4.950778 5.670251 0.988594 7.349830 3.713932 6.161567 6.468746 7.591915 8.311633 4.884043 8.113210 3.864313 3.254355 1.992745 4.437213 2.507359 2.421246 3.906079 4.663599 2.755477 6.591274 6.352781 7.032689 5.680816 7.317038 8.357141 9.012388 9.007670 5.240735 4.857708 8.937477 7.575925 8.667156 3.014691 3.488336 2.059489 4.634770 2.264756 3.380777 3.628508 0.000000 4.357832 2.326271 2.110823 5.519765 6.225043 4.451598 5.348023 6.467392 7.755999 7.461966 5.093809 5.846659 3.150487 3.329887 4.606588 2.789565 5.305541 6.750340 4.948816 3.808767 7.110412 1.102514 4.485389 6.433140 6.657479 8.220954 8.566450 8.322816 7.518129 4.785085 6.138709 6.790052 5.077287 5.695260 5.197814 7.339949 7.328070 5.818108 6.800600 8.214330 6.872183 6.351766 0.000000 2.916052 3.898442 2.141922 6.144277 7.853583 5.672512 6.827066 7.728993 9.136794 8.995962 6.583892 7.568759 4.333974 3.860049 4.928488 2.720201 5.147617 6.576374 4.332137 3.069639 7.033839 1.105777 5.927849 7.550578 7.789202 9.640767 9.852451 9.927181 8.978687 6.427326 7.588971 8.547070 6.865234 7.323366 6.211841 6.907768 7.320971 4.943060 6.998118 8.116776 6.612827 6.839271 1.829539 0.000000 4.026984 3.669336 2.062548 6.691418 6.847826 5.459877 5.941642 6.811394 8.140144 7.856901 6.096361 6.457923 4.291850 4.299769 5.627399 3.325291 6.153327 7.664533 5.494015 4.127888 8.279294 1.100192 4.903667 6.477273 7.084413 8.798010 8.776514 8.804117 7.665644 5.989738 7.176747 7.441062 5.920022 6.005234 6.152611 8.076754 8.227723 6.232091 8.139129 9.374334 8.028644 7.533661 1.813412 1.806111 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H23ClN2O3</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="4.039702"
                                 y3="2.595453"
                                 z3="0.8479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.703199"
                                 y3="0.825296"
                                 z3="-1.51986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.071456"
                                 y3="2.30582"
                                 z3="0.195656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.073612"
                                 y3="-2.532038"
                                 z3="-0.233201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.8563"
                                 y3="0.046502"
                                 z3="-0.461415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.212588"
                                 y3="-0.981205"
                                 z3="-0.156269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.519018"
                                 y3="-0.027484"
                                 z3="0.201223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.818702"
                                 y3="-0.466198"
                                 z3="1.666469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.296059"
                                 y3="-0.947272"
                                 z3="1.637593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.917077"
                                 y3="-0.024853"
                                 z3="0.569744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.620959"
                                 y3="-1.021385"
                                 z3="-0.585306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.011524"
                                 y3="1.105606"
                                 z3="-1.467984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.337219"
                                 y3="-0.048588"
                                 z3="-0.667994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.093656"
                                 y3="-0.115431"
                                 z3="-0.166918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.80686"
                                 y3="-1.337248"
                                 z3="-0.034766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.779157"
                                 y3="1.106344"
                                 z3="0.114783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.19066"
                                 y3="-1.385616"
                                 z3="0.28895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.945133"
                                 y3="-2.7065"
                                 z3="0.359225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.853598"
                                 y3="-0.161597"
                                 z3="0.524316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.155472"
                                 y3="1.054673"
                                 z3="0.447463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.303192"
                                 y3="-3.281695"
                                 z3="-1.040627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.138937"
                                 y3="3.20752"
                                 z3="-0.982285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.005927"
                                 y3="0.959572"
                                 z3="0.189178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.718457"
                                 y3="0.397498"
                                 z3="2.348615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.119203"
                                 y3="-1.244964"
                                 z3="2.019929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.360723"
                                 y3="-1.999181"
                                 z3="1.304506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.794057"
                                 y3="-0.861669"
                                 z3="2.618776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.854362"
                                 y3="-0.425475"
                                 z3="0.14002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.147285"
                                 y3="0.978017"
                                 z3="1.014555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.669122"
                                 y3="-0.763003"
                                 z3="-1.658202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.008662"
                                 y3="-2.047562"
                                 z3="-0.456503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.959835"
                                 y3="0.966831"
                                 z3="-2.019186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.184492"
                                 y3="1.058517"
                                 z3="-2.197798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.015347"
                                 y3="2.134055"
                                 z3="-1.026047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.828061"
                                 y3="-1.750658"
                                 z3="0.394677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.879831"
                                 y3="-2.554696"
                                 z3="0.927914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.371911"
                                 y3="-3.461429"
                                 z3="0.940073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.915695"
                                 y3="-0.161045"
                                 z3="0.789015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.407773"
                                 y3="-3.454638"
                                 z3="-1.667289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.843427"
                                 y3="-4.240854"
                                 z3="-0.945724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.949385"
                                 y3="-2.575884"
                                 z3="-1.590899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.674045"
                                 y3="-3.317227"
                                 z3="-0.216626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.592961"
                                 y3="2.734316"
                                 z3="-1.815067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.190079"
                                 y3="3.4240"
                                 z3="-1.248707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.636131"
                                 y3="4.131424"
                                 z3="-0.659779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 Cl 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3956513 0.1255938 0.1053254</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= 16653 NPrTT= 83151 LenC2= 13959 LenP2D= 42752.</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= 274 RedAO= T EigKep= 2.79D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45.</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">-1416.97451596720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.34197690486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.632539062338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.93780035876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.595823453897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.35409029536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.416289936599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.35755332709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003463031733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39149928447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033945957378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39380057860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002301294137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39412151181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320933203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39417237252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050860717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39417507567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002703151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39431982095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144745276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432377704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003956094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432019152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003585521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432529032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005098795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432553708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432554078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432554104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432554110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.39432554105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1417.39432554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411418366168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.272891942796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.470866531168e+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=      247612 IEndB=      247612 NGot=   402653184 MDV=   402497563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402497563 LenY=   402422046</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652456 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.03D+02 8.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.51D+02 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 4.27D-01 7.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.47D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.56D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.21D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.00D-15 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 631 with 138 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 212.83 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">262.309 -3.208 231.037 12.782 -4.498 145.128</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">399.234 10.245 435.319 36.128 -15.410 245.728</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">PT6256.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:51:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-100.70271 -18.81310 -18.77201 -18.72336 -14.01472 -13.97462 -9.99694 -9.98614 -9.97760 -9.96447 -9.93377 -9.93041 -9.92948 -9.92743 -9.92477 -9.91738 -9.91478 -9.90884 -9.90860 -9.89849 -9.88927 -9.88835 -9.18158 -7.00751 -6.99361 -6.99312 -0.99034 -0.95369 -0.93374 -0.83977 -0.82711 -0.80982 -0.76963 -0.73570 -0.70133 -0.69187 -0.67363 -0.66831 -0.62387 -0.61205 -0.59559 -0.58563 -0.57217 -0.55353 -0.52985 -0.51333 -0.49413 -0.48730 -0.47774 -0.46311 -0.43467 -0.43271 -0.42714 -0.42382 -0.40898 -0.40605 -0.40054 -0.39283 -0.38422 -0.37384 -0.37142 -0.36704 -0.36341 -0.36112 -0.35338 -0.34893 -0.34056 -0.33594 -0.33055 -0.32873 -0.32521 -0.32105 -0.31453 -0.30490 -0.30406 -0.29205 -0.29030 -0.27853 -0.27502 -0.26834 -0.26544 -0.23011 -0.21632 -0.20623 -0.20248 -0.19611 -0.14794</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.06745 -0.04251 -0.01806 -0.00087 0.01028 0.05939 0.07197 0.08164 0.08735 0.08887 0.09458 0.10126 0.10752 0.11005 0.11695 0.11910 0.12354 0.12880 0.13502 0.14075 0.14280 0.14942 0.15336 0.15441 0.15867 0.16179 0.16399 0.17083 0.17728 0.18377 0.18672 0.19205 0.19330 0.19790 0.20185 0.20925 0.21342 0.22177 0.22630 0.22701 0.23040 0.23382 0.23834 0.24080 0.24727 0.25074 0.26011 0.26864 0.27488 0.27666 0.28372 0.29329 0.29513 0.30197 0.30668 0.31320 0.31705 0.32796 0.33381 0.33638 0.34631 0.35335 0.35694 0.36291 0.36969 0.37036 0.37777 0.38170 0.39080 0.40147 0.40463 0.40915 0.41807 0.42369 0.42520 0.43166 0.43796 0.44645 0.45721 0.45993 0.46741 0.47653 0.47972 0.48906 0.49875 0.51312 0.52324 0.52997 0.53811 0.54745 0.55053 0.55693 0.56198 0.57307 0.61703 0.61826 0.62416 0.64343 0.67972 0.68232 0.69976 0.70647 0.72176 0.74235 0.76491 0.76924 0.78599 0.80831 0.81455 0.82075 0.85771 0.86122 0.87856 0.89266 0.90017 0.90324 0.91610 0.92160 0.93742 0.94688 0.95367 0.97448 0.97749 0.98272 0.98500 0.99813 1.00515 1.03004 1.04451 1.05468 1.06394 1.07133 1.08371 1.09364 1.09784 1.10153 1.11112 1.11952 1.13423 1.14019 1.14161 1.14828 1.15598 1.16038 1.18708 1.19654 1.20205 1.20741 1.21747 1.24150 1.26462 1.29478 1.32503 1.35324 1.36585 1.42721 1.51893 1.57079 1.68736 1.75025 1.79001 5.88616 5.91426 5.93019 8.83306 22.27125 22.48297 22.53387 22.53983 22.55485 22.56052 22.57579 22.58720 22.60465 22.62740 22.63321 22.66658 22.67612 22.68738 22.69972 22.79254 31.50406 31.55556 41.50559 41.56305 41.59614 217.73765</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.037395 -0.281882 -0.268261 -0.450500 -0.121895 -0.337284 -0.007286 -0.469498 -0.454302 -0.369610 -0.459586 -0.638496 0.164153 0.040146 -0.006016 0.326062 0.457598 -0.600917 -0.444126 -0.331902 -0.662810 -0.519138 0.256325 0.218975 0.211889 0.217475 0.219398 0.226374 0.175926 0.249497 0.229726 0.219652 0.238265 0.192829 0.337605 0.245470 0.203857 0.261302 0.213215 0.227148 0.238939 0.373330 0.273464 0.215581 0.226704</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O N N 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="22">-0.037395 -0.281882 -0.268261 -0.077170 -0.121895 0.000320 0.249039 -0.038635 -0.017430 0.032691 0.019638 0.012249 0.164153 0.040146 -0.006016 0.326062 0.457598 -0.151591 -0.182824 -0.331902 0.016493 0.196611</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">6.21444343e-01 -1.81644872e+00 3.90502321e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62309347e+02 -3.20814019e+00 2.31037198e+02 1.27819666e+01 -4.49833199e+00 1.45128457e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8303 -3.7977 -0.0014 -0.0013 0.0008 3.4303 16.4431 23.6576 26.5098</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">16.0599 23.6101 26.4296 45.5764 52.5158 67.4556 68.4209 75.6020 118.7532 134.7345 144.6236 148.5786 167.3328 179.4624 188.5810 197.5313 204.7049 221.5068 241.9555 262.4565 269.1366 285.2992 297.2226 302.0539 314.5940 339.9825 345.3117 379.3884 396.3272 417.7024 445.9163 451.2064 486.5044 539.4379 560.5049 566.5798 598.7506 605.0056 642.8375 681.3982 690.9739 724.0523 772.1145 784.2427 799.6570 807.8691 829.9576 852.7617 875.8808 878.6790 899.1191 910.1334 926.5619 972.3074 986.1433 999.3328 1011.5746 1041.3804 1045.8824 1060.8942 1078.9902 1091.1958 1100.9259 1108.2275 1123.7420 1151.8563 1153.8583 1162.8627 1170.9185 1186.7243 1203.2949 1206.4454 1209.3791 1231.0774 1238.8017 1259.3842 1271.6408 1277.3926 1294.0590 1302.2688 1309.6289 1313.8210 1340.5918 1344.6166 1355.4952 1360.2251 1390.2589 1399.4180 1417.0814 1434.1582 1441.0837 1444.4090 1456.9637 1461.5691 1468.8486 1471.4712 1476.5862 1479.2820 1480.2235 1483.2115 1495.3507 1497.3087 1503.7854 1562.3233 1588.1764 1608.8862 2843.2744 2860.7729 2932.4461 2948.9885 2981.1339 2982.8645 3002.7246 3007.3462 3011.7729 3018.0422 3023.0011 3039.5050 3058.6997 3073.9999 3078.1571 3079.5850 3083.3999 3090.5099 3093.6912 3130.7700 3152.7358 3544.6193 3588.6447</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.1273 3.6573 4.4905 3.7223 3.5090 3.9366 3.4728 4.2264 4.8725 4.5098 3.0717 1.0522 3.2432 2.7989 1.6873 1.2838 2.1996 2.6368 3.7965 3.2459 3.0438 1.8456 2.2389 2.8310 3.2235 3.1009 4.0125 6.4687 6.7452 2.2346 5.0699 5.0478 3.6845 4.7590 2.4693 1.4047 2.7771 3.1210 6.3697 7.1914 6.6815 5.3878 4.0666 1.2556 6.5693 2.7147 2.0166 3.0415 2.5728 1.4033 5.9698 2.0635 2.2769 2.2890 2.6346 2.0607 2.7850 2.1998 1.7274 1.8698 2.2456 2.0400 1.3545 1.2524 1.6966 1.9708 1.3221 2.9713 1.4931 1.6375 2.4667 1.8665 1.8947 1.4098 1.3660 1.3703 2.5799 3.2218 1.3407 1.3061 1.3697 1.7669 1.4545 1.3787 3.5825 1.4870 1.9133 1.2799 3.2831 1.1256 1.1931 1.6680 1.1202 1.0906 1.0500 1.0427 1.0867 1.0581 1.0566 1.0628 1.0930 1.1084 1.8049 7.8813 6.6300 7.4763 1.0708 1.0575 1.0840 1.0696 1.0368 1.0302 1.0614 1.0684 1.0587 1.0740 1.0818 1.0917 1.1022 1.0987 1.1009 1.1044 1.1051 1.1005 1.1033 1.1043 1.0926 1.0786 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0006 0.0012 0.0018 0.0046 0.0057 0.0106 0.0096 0.0142 0.0405 0.0482 0.0379 0.0137 0.0535 0.0531 0.0354 0.0295 0.0543 0.0762 0.1309 0.1317 0.1299 0.0885 0.1165 0.1522 0.1880 0.2112 0.2819 0.5486 0.6242 0.2297 0.5940 0.6055 0.5138 0.8159 0.4571 0.2657 0.5866 0.6731 1.5509 1.9673 1.8795 1.6642 1.4284 0.4550 2.4750 1.0439 0.8184 1.3032 1.1629 0.6384 2.8434 1.0071 1.1517 1.2750 1.5095 1.2125 1.6791 1.4055 1.1133 1.2399 1.5404 1.4312 0.9673 0.9063 1.2623 1.5406 1.0371 2.3673 1.2061 1.3587 2.1043 1.6006 1.6327 1.2588 1.2351 1.2805 2.4580 3.0974 1.3228 1.3051 1.3841 1.7969 1.5402 1.4686 3.8782 1.6210 2.1788 1.4768 3.8844 1.3641 1.4599 2.0504 1.4010 1.3727 1.3347 1.3302 1.3960 1.3643 1.3640 1.3776 1.4400 1.4641 2.4048 11.3342 9.8528 11.4021 5.1002 5.0992 5.4920 5.4804 5.4287 5.4005 5.6383 5.6931 5.6583 5.7638 5.8246 5.9422 6.0757 6.1169 6.1457 6.1709 6.1902 6.1927 6.2218 6.3772 6.3985 7.9843 8.0842</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.5541 0.6514 0.3202 3.3365 0.0379 3.4617 4.1626 1.8161 1.3381 2.6251 8.4985 0.5653 1.0199 5.1314 1.5541 1.2855 0.4812 8.7794 3.2337 3.7517 10.9074 35.7440 46.8209 13.2315 5.3532 3.1846 4.6914 4.7833 1.7385 8.4257 23.2117 4.3565 26.8662 25.4652 2.1598 96.7966 2.1481 1.0178 18.4136 6.0280 7.9208 20.6139 50.6237 5.7057 8.7370 2.2558 13.5568 2.7316 2.2298 15.4730 21.9922 6.4931 6.6291 6.3539 50.9070 9.4797 30.7947 3.1240 46.3063 7.0660 32.4892 7.7984 4.8784 7.5109 1.1067 26.7917 5.9357 24.9657 5.3572 119.1516 17.1747 39.4915 2.9100 3.6050 28.8947 39.8167 80.9680 70.9994 5.7508 2.0931 0.1184 11.4824 0.7045 3.6644 8.1413 16.1791 14.1007 27.2571 39.4738 12.1174 9.0258 69.0148 18.3258 10.2036 24.8155 12.0190 8.0317 16.0975 1.8707 1.1982 3.5353 29.1521 296.8397 21.8122 141.4103 69.0155 95.5522 164.6433 31.9809 38.2680 31.7933 68.2211 14.5510 55.7263 33.0410 45.2854 76.5309 5.1629 17.3312 57.2422 21.5615 39.9032 49.2639 29.7279 16.4035 17.7036 2.1024 36.7483 32.2705</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">17 8 8 8 7 7 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</array>
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                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23ClN2O3/c1-4-10-8-12(17)15(22-3)13(14(10)20)16(21)18-9-11-6-5-7-19(11)2/h8,11,18,20H,4-7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,22,18,9,8,10,19,11,17,7,20,14,15,16,13,1,6,5,4,2,3/CRV:8.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:45ClO1OONNCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s2s6;s13;s4s14;s3s14;s15;s17;s17;s1s16s19;s18;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s6;s18;s18;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
