<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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="7.1118"
                        y3="-1.2110"
                        z3="-0.4507"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8174"
                        y3="-0.0321"
                        z3="-0.0360"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5824"
                        y3="-0.3506"
                        z3="0.4540"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.2718"
                        y3="-0.7131"
                        z3="-0.7084"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.7574"
                        y3="0.6730"
                        z3="-1.6589"/>
                  <atom elementType="N" id="a6" x3="0.9893" y3="1.8423" z3="0.0799"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.0329"
                        y3="-0.7495"
                        z3="0.1802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7963"
                        y3="-0.4714"
                        z3="0.8457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5745"
                        y3="0.3373"
                        z3="0.5390"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.4853"
                        y3="-0.4914"
                        z3="1.6143"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7633"
                        y3="-2.2276"
                        z3="-0.0862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3476"
                        y3="1.6512"
                        z3="0.3177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.0282"
                        y3="-0.1808"
                        z3="-0.8227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4847"
                        y3="0.6290"
                        z3="0.1734"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8426"
                        y3="0.1849"
                        z3="0.0222"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2870"
                        y3="2.7813"
                        z3="0.3059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1594"
                        y3="-1.1691"
                        z3="0.1636"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8551"
                        y3="1.1042"
                        z3="-0.2666"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4779"
                        y3="-1.6002"
                        z3="0.0174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.1736"
                        y3="0.6730"
                        z3="-0.4130"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4850"
                        y3="-0.6792"
                        z3="-0.2709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5416"
                        y3="-1.5247"
                        z3="0.7011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0353"
                        y3="-0.2835"
                        z3="1.8960"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5321"
                        y3="-0.7825"
                        z3="1.7584"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9115"
                        y3="-1.0596"
                        z3="2.3540"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4019"
                        y3="0.5710"
                        z3="1.8718"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1660"
                        y3="-2.3661"
                        z3="-0.9950"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.7006"
                        y3="-2.7789"
                        z3="-0.2236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2397"
                        y3="-2.7238"
                        z3="0.7377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7557"
                        y3="3.7344"
                        z3="0.3917"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.8585"
                        y3="2.7944"
                        z3="-0.6274"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9918"
                        y3="2.7148"
                        z3="1.1408"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.4038"
                        y3="-1.9178"
                        z3="0.3882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6366"
                        y3="2.1633"
                        z3="-0.3817"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.8945"
                        y3="-0.3320"
                        z3="-1.3635"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.7065"
                        y3="-2.6569"
                        z3="0.1309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.9482"
                        y3="1.4018"
                        z3="-0.6375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6177999999998</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/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/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-27738.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=000071321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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="37">3 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 14 15 15 16 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 7 8 9 14 13 35 13 12 14 10 11 13 9 22 23 12 24 25 26 27 28 29 16 15 17 18 30 31 32 19 33 20 34 21 36 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7209 1.4279 1.4188 1.3486 1.3611 1.3576 0.9809 1.2254 1.3713 1.3139 1.5258 1.5259 1.5231 1.4969 1.0933 1.0934 1.3516 1.096 1.0951 1.0963 1.0963 1.0961 1.0951 1.4696 1.4367 1.3977 1.3977 1.0946 1.0945 1.0946 1.3949 1.0872 1.3949 1.0875 1.3949 1.0871 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 9 13 12 2 2 2 10 10 11 2 2 2 9 9 22 3 3 8 7 7 7 24 24 25 7 7 7 27 27 28 6 6 9 4 4 5 3 3 6 14 14 17 12 12 12 30 30 31 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 14 35 14 10 11 13 11 13 13 9 22 23 22 23 23 8 12 12 24 25 26 25 26 26 27 28 29 28 29 29 9 16 16 5 7 7 6 15 15 17 18 18 30 31 32 31 32 32 19 33 33 20 34 34 21 36 36 21 37 37 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">111.2836 102.39 111.8989 103.0952 108.0432 108.0497 105.6034 112.355 111.222 111.2341 107.0264 112.5681 112.7315 107.652 106.4018 110.0926 115.945 109.9693 134.0858 111.2131 113.0636 111.2313 105.8918 107.4064 107.7153 111.3068 110.9785 113.082 107.3648 107.8148 105.9792 109.1194 120.9735 129.9071 122.2154 113.3766 124.408 115.4261 115.2019 129.372 120.2005 120.206 119.5935 111.0201 110.4774 111.0224 108.0526 107.7972 108.3563 120.2006 122.0388 117.7606 120.2035 121.1211 118.6754 120.0051 119.2258 120.7691 119.9997 119.2083 120.792 120.0048 119.9976 119.9976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 8 7 7 7 14 14 9 9 35 35 14 14 12 12 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 2 2 22 22 23 23 3 3 8 8 6 6 6 9 9 9 3 3 6 6 14 14 18 18 14 14 17 17 15 15 33 33 15 15 34 34 17 17 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 7 7 8 8 8 9 9 14 14 13 13 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">10 11 13 9 22 23 8 12 6 15 5 7 9 16 3 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 4 5 4 5 3 12 3 12 3 12 6 16 6 16 30 31 32 30 31 32 17 18 17 18 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">60.9086 -60.886 -179.9974 179.9999 61.9197 -63.3536 179.997 -0.0072 -0.0016 -179.9967 0.0105 179.9923 -0.0133 -179.997 0.0093 -179.9964 164.533 -76.4871 44.86 -76.3684 42.6115 163.9587 49.0677 168.0477 -70.6052 -43.885 -163.3993 77.6606 -162.9798 77.5059 -41.4342 71.5907 -47.9236 -166.8637 -176.9466 3.0347 -59.983 119.9983 66.0758 -113.9429 -135.0045 45.0012 -13.7624 166.2432 104.2377 -75.7566 0.0134 179.9951 -179.992 -0.0103 -16.9463 102.9132 -136.8447 163.0739 -77.0667 43.1754 0.001 -179.9702 -179.9934 0.0355 -179.9708 0.0146 0.0006 179.9859 179.9807 -0.0224 0.0094 -179.9937 -0.0056 179.987 -179.9915 0.001 -0.0143 -179.9977 179.9887 0.0053 179.9774 0.0007 -0.015 -179.9918 -179.9675 0.0093 0.0155 179.9923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 66918 LenC2= 10719 LenP2D= 33889.</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= 250 RedAO= T EigKep= 5.87D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 37 out of a maximum of 196</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="105">0.00074 0.00117 0.00126 0.00207 0.00386 0.00442 0.00714 0.01035 0.01688 0.01908 0.01968 0.02126 0.02136 0.02141 0.02149 0.02156 0.02157 0.02158 0.02159 0.02182 0.02235 0.03342 0.04310 0.04479 0.05119 0.05558 0.05631 0.05690 0.05729 0.06215 0.06670 0.06998 0.07410 0.07592 0.07770 0.11328 0.13910 0.14608 0.15030 0.15082 0.15648 0.15861 0.15999 0.16000 0.16003 0.16027 0.16055 0.16102 0.16246 0.16308 0.16616 0.16694 0.17056 0.20445 0.21585 0.21986 0.22846 0.23292 0.24016 0.24525 0.24960 0.25014 0.25051 0.26181 0.26818 0.27384 0.29417 0.29559 0.29890 0.31538 0.32780 0.33934 0.34028 0.34110 0.34208 0.34216 0.34314 0.34331 0.34364 0.34449 0.34481 0.34651 0.34885 0.35109 0.35154 0.35161 0.35193 0.36278 0.38836 0.40629 0.42154 0.42392 0.44473 0.45292 0.46103 0.46297 0.46473 0.47754 0.49284 0.50172 0.51267 0.52995 0.55724 0.61279 0.92495</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42481855D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00105884 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.44402 2.79768 2.80156 2.68609 2.67587 2.66713 1.88060 2.34718 2.67452 2.52279 2.93141 2.93001 2.91785 2.80560 2.09440 2.09373 2.62422 2.08306 2.08735 2.08659 2.08478 2.08263 2.08749 2.83079 2.75606 2.68595 2.68758 2.08742 2.08726 2.08343 2.66372 2.06737 2.66082 2.06790 2.66305 2.06662 2.66489 2.06639 2.01308 1.82409 1.89815 1.85141 1.95983 1.93837 1.80068 1.95091 1.89787 1.90944 1.88840 1.93539 1.91961 1.91459 1.90784 1.89790 2.05343 1.87908 2.35058 1.92010 1.92971 1.93018 1.88772 1.89696 1.89827 1.92136 1.92548 1.93099 1.90199 1.89479 1.88846 1.90730 2.11602 2.25977 2.12782 1.91415 2.24118 1.96288 2.06977 2.25053 2.11859 2.07908 2.08551 1.93289 1.92349 1.94727 1.87330 1.89936 1.88535 2.10153 2.08844 2.09321 2.10251 2.07560 2.10507 2.07450 2.10734 2.10135 2.07402 2.10749 2.10167 2.07767 2.07723 2.12829 0.96483 -1.23399 3.00523 2.87117 0.77072 -1.32917 3.12972 0.00045 0.00256 -3.14132 0.00220 3.13469 0.00462 -3.12311 -0.00443 3.13975 2.99680 -1.20248 0.90110 -1.09440 0.98951 3.09309 1.01544 3.09935 -1.08025 -0.88542 -2.98518 1.20891 -3.08919 1.09424 -0.99486 1.09090 -1.00886 -3.09796 3.08754 -0.06392 -1.11190 2.01983 1.02325 -2.12820 -1.48542 1.63966 0.62797 -2.53013 2.70750 -0.45060 -0.00310 3.12313 -3.12935 -0.00311 -1.01378 1.05641 -3.13236 2.14477 -2.06823 0.02619 0.01506 -3.12774 -3.12925 0.01114 -3.14035 0.00489 0.00245 -3.13549 3.14082 -0.00219 -0.00196 3.13822 -0.00065 -3.14071 3.13728 -0.00278 -0.00032 3.14074 -3.14047 0.00059 3.14032 -0.00170 -0.00280 3.13836 -3.13983 0.00219 0.00229 -3.13887</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00008 0.00003 -0.00013 0.00002 0.00006 -0.00003 0.00000 0.00000 0.00008 -0.00006 -0.00006 0.00007 -0.00002 0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00006 0.00005 0.00001 0.00007 -0.00005 0.00013 0.00002 0.00005 -0.00011 -0.00006 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00006 -0.00005 0.00003 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00009 -0.00017 -0.00014 -0.00014 0.00032 -0.00009 0.00007 0.00016 0.00001 0.00009 -0.00004 0.00010 -0.00002 -0.00012 0.00025 0.00025 0.00025 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 -0.00022 -0.00028 -0.00032 -0.00017 -0.00022 -0.00026 -0.00023 -0.00028 -0.00032 0.00016 0.00024 0.00020 0.00029 0.00022 0.00031 0.00016 0.00071 0.00021 0.00076 0.00007 0.00062 0.00008 -0.00007 -0.00043 -0.00058 -0.00028 -0.00032 -0.00030 -0.00011 -0.00016 -0.00014 0.00047 0.00042 0.00057 0.00053 -0.00005 -0.00001 0.00000 0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00007 0.00005 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00004 -0.00005 0.00002 -0.00005 0.00006 -0.00004 0.00002 0.00015 -0.00016 -0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00006 -0.00004 -0.00005 0.00003 -0.00001 0.00001 0.00010 -0.00005 -0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00005 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00068 0.00063 0.00081 -0.00027 -0.00027 -0.00025 0.00005 0.00009 -0.00003 -0.00002 0.00008 0.00029 0.00009 0.00014 -0.00003 -0.00005 -0.00004 0.00002 -0.00003 0.00003 0.00008 0.00004 -0.00005 0.00000 -0.00005 -0.00028 -0.00027 -0.00020 -0.00028 -0.00028 -0.00021 -0.00037 -0.00037 -0.00030 0.00073 0.00096 0.00073 0.00095 0.00075 0.00098 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00007 -0.00011 -0.00017 -0.00007 -0.00012 0.00092 0.00092 0.00087 0.00098 0.00099 0.00093 0.00011 0.00009 0.00013 0.00011 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00002 0.00008 -0.00017 0.00002 0.00010 -0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00008 0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00003 0.00022 -0.00021 0.00011 0.00005 0.00009 -0.00011 -0.00006 -0.00008 -0.00006 0.00003 0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00006 0.00001 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00066 0.00066 0.00089 -0.00044 -0.00041 -0.00039 0.00037 -0.00001 0.00004 0.00014 0.00009 0.00038 0.00005 0.00024 -0.00006 -0.00017 0.00022 0.00027 0.00023 0.00020 0.00025 0.00021 0.00010 0.00015 0.00011 -0.00050 -0.00055 -0.00052 -0.00045 -0.00050 -0.00047 -0.00060 -0.00065 -0.00062 0.00089 0.00120 0.00093 0.00124 0.00097 0.00128 0.00018 0.00068 0.00024 0.00075 0.00004 0.00055 -0.00002 -0.00023 -0.00049 -0.00070 0.00064 0.00060 0.00056 0.00087 0.00083 0.00079 0.00058 0.00051 0.00070 0.00064 -0.00006 -0.00004 0.00000 0.00002 0.00007 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.44403 2.79776 2.80139 2.68611 2.67597 2.66710 1.88060 2.34719 2.67455 2.52272 2.93133 2.93004 2.91781 2.80564 2.09441 2.09376 2.62420 2.08306 2.08736 2.08660 2.08478 2.08264 2.08748 2.83077 2.75606 2.68595 2.68757 2.08741 2.08727 2.08343 2.66372 2.06737 2.66083 2.06790 2.66305 2.06662 2.66489 2.06639 2.01317 1.82404 1.89814 1.85140 1.95978 1.93837 1.80069 1.95094 1.89809 1.90922 1.88851 1.93545 1.91970 1.91447 1.90778 1.89782 2.05338 1.87911 2.35061 1.92017 1.92971 1.93017 1.88773 1.89692 1.89824 1.92142 1.92549 1.93091 1.90200 1.89479 1.88847 1.90730 2.11596 2.25982 2.12784 1.91413 2.24118 1.96292 2.06972 2.25055 2.11859 2.07908 2.08552 1.93291 1.92352 1.94727 1.87325 1.89941 1.88530 2.10153 2.08845 2.09320 2.10252 2.07562 2.10505 2.07450 2.10734 2.10135 2.07402 2.10748 2.10169 2.07767 2.07722 2.12829 0.96548 -1.23333 3.00612 2.87073 0.77032 -1.32956 3.13010 0.00045 0.00260 -3.14117 0.00230 3.13507 0.00467 -3.12287 -0.00448 3.13957 2.99701 -1.20221 0.90133 -1.09420 0.98976 3.09331 1.01554 3.09950 -1.08014 -0.88592 -2.98574 1.20839 -3.08963 1.09374 -0.99533 1.09030 -1.00952 -3.09858 3.08843 -0.06271 -1.11097 2.02107 1.02422 -2.12692 -1.48525 1.64034 0.62822 -2.52938 2.70754 -0.45006 -0.00313 3.12290 -3.12984 -0.00382 -1.01314 1.05701 -3.13179 2.14564 -2.06740 0.02698 0.01564 -3.12723 -3.12855 0.01178 -3.14042 0.00485 0.00245 -3.13546 3.14089 -0.00216 -0.00195 3.13818 -0.00066 -3.14069 3.13725 -0.00279 -0.00034 3.14072 -3.14044 0.00061 3.14034 -0.00170 -0.00281 3.13834 -3.13984 0.00220 0.00229 -3.13886</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000006 0.004684 0.001059</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">-4.364297e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 14 15 15 16 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 7 8 9 14 13 35 13 12 14 10 11 13 9 22 23 12 24 25 26 27 28 29 16 15 17 18 30 31 32 19 33 20 34 21 36 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8225 1.4805 1.4825 1.4214 1.416 1.4114 0.9952 1.2421 1.4153 1.335 1.5512 1.5505 1.5441 1.4847 1.1083 1.108 1.3887 1.1023 1.1046 1.1042 1.1032 1.1021 1.1047 1.498 1.4584 1.4213 1.4222 1.1046 1.1045 1.1025 1.4096 1.094 1.408 1.0943 1.4092 1.0936 1.4102 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 9 13 12 2 2 2 10 10 11 2 2 2 9 9 22 3 3 8 7 7 7 24 24 25 7 7 7 27 27 28 6 6 9 4 4 5 3 3 6 14 14 17 12 12 12 30 30 31 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 14 35 14 10 11 13 11 13 13 9 22 23 22 23 23 8 12 12 24 25 26 25 26 26 27 28 29 28 29 29 9 16 16 5 7 7 6 15 15 17 18 18 30 31 32 31 32 32 19 33 33 20 34 34 21 36 36 21 37 37 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">115.3411 104.5128 108.7557 106.0781 112.2902 111.0603 103.1712 111.7788 108.74 109.4026 108.1974 110.89 109.9854 109.6977 109.3112 108.7417 117.6531 107.6634 134.6783 110.0135 110.5643 110.5914 108.1581 108.6878 108.7627 110.0859 110.322 110.6378 108.9762 108.5637 108.2009 109.2801 121.2391 129.4751 121.9152 109.6725 128.4099 112.465 118.5889 128.9459 121.3861 119.1227 119.4912 110.7467 110.208 111.5702 107.332 108.8253 108.0223 120.4088 119.6589 119.9319 120.4652 118.9231 120.6116 118.8599 120.7418 120.3983 118.8327 120.7502 120.417 119.0419 119.0163 121.9419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 8 8 7 7 7 14 14 9 9 35 35 14 14 12 12 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 2 2 22 22 23 23 3 3 8 8 6 6 6 9 9 9 3 3 6 6 14 14 18 18 14 14 17 17 15 15 33 33 15 15 34 34 17 17 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">7 7 7 8 8 8 9 9 14 14 13 13 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">10 11 13 9 22 23 8 12 6 15 5 7 9 16 3 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 4 5 4 5 3 12 3 12 3 12 6 16 6 16 30 31 32 30 31 32 17 18 17 18 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">55.2806 -70.7022 172.1869 164.5058 44.1591 -76.1556 179.32 0.026 0.1468 -179.9842 0.1263 179.6046 0.2645 -178.9411 -0.2536 179.8942 171.7038 -68.8971 51.6295 -62.7044 56.6948 177.2213 58.1804 177.5796 -61.8939 -50.7309 -171.0383 69.2652 -176.9974 62.6953 -57.0013 62.5038 -57.8036 -177.5001 176.903 -3.6622 -63.7073 115.7275 58.6281 -121.9371 -85.1085 93.9455 35.9802 -144.9658 155.1283 -25.8177 -0.1778 178.9423 -179.2984 -0.1783 -58.0853 60.5277 -179.4708 122.8861 -118.5009 1.5006 0.863 -179.2061 -179.2926 0.6383 -179.929 0.2805 0.1404 -179.6502 179.9557 -0.1256 -0.112 179.8066 -0.0373 -179.9495 179.7527 -0.1595 -0.0185 179.9511 -179.9357 0.0338 179.9271 -0.0977 -0.1604 179.8148 -179.8993 0.1255 0.1311</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.1118"
                                 y3="-1.2110"
                                 z3="-0.4507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8174"
                                 y3="-0.0321"
                                 z3="-0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.5824"
                                 y3="-0.3506"
                                 z3="0.4540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.2718"
                                 y3="-0.7131"
                                 z3="-0.7084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.7574"
                                 y3="0.6730"
                                 z3="-1.6589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.9893" y3="1.8423" z3="0.0799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.0329"
                                 y3="-0.7495"
                                 z3="0.1802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7963"
                                 y3="-0.4714"
                                 z3="0.8457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5745"
                                 y3="0.3373"
                                 z3="0.5390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.4853"
                                 y3="-0.4914"
                                 z3="1.6143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7633"
                                 y3="-2.2276"
                                 z3="-0.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.3476"
                                 y3="1.6512"
                                 z3="0.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.0282"
                                 y3="-0.1808"
                                 z3="-0.8227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4847"
                                 y3="0.6290"
                                 z3="0.1734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.8426"
                                 y3="0.1849"
                                 z3="0.0222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2870"
                                 y3="2.7813"
                                 z3="0.3059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1594"
                                 y3="-1.1691"
                                 z3="0.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8551"
                                 y3="1.1042"
                                 z3="-0.2666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.4779"
                                 y3="-1.6002"
                                 z3="0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.1736"
                                 y3="0.6730"
                                 z3="-0.4130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.4850"
                                 y3="-0.6792"
                                 z3="-0.2709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5416"
                                 y3="-1.5247"
                                 z3="0.7011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.0353"
                                 y3="-0.2835"
                                 z3="1.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.5321"
                                 y3="-0.7825"
                                 z3="1.7584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.9115"
                                 y3="-1.0596"
                                 z3="2.3540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4019"
                                 y3="0.5710"
                                 z3="1.8718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1660"
                                 y3="-2.3661"
                                 z3="-0.9950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.7006"
                                 y3="-2.7789"
                                 z3="-0.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2397"
                                 y3="-2.7238"
                                 z3="0.7377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7557"
                                 y3="3.7344"
                                 z3="0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.8585"
                                 y3="2.7944"
                                 z3="-0.6274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.9918"
                                 y3="2.7148"
                                 z3="1.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4038"
                                 y3="-1.9178"
                                 z3="0.3882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6366"
                                 y3="2.1633"
                                 z3="-0.3817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.8945"
                                 y3="-0.3320"
                                 z3="-1.3635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.7065"
                                 y3="-2.6569"
                                 z3="0.1309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.9482"
                                 y3="1.4018"
                                 z3="-0.6375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6177999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 10.007537 0.000000 6.647694 3.449664 0.000000 13.395337 3.584517 6.961511 0.000000 12.078374 2.625751 5.833144 2.262329 0.000000 6.862156 4.244735 2.261488 7.737898 6.116801 0.000000 11.172079 1.427881 4.640591 2.409068 2.435302 5.652431 0.000000 9.032270 1.418811 2.413760 4.743811 4.043610 3.701246 2.350023 0.000000 7.902907 2.344714 1.348647 5.926093 4.737099 2.218393 3.642856 1.496949 0.000000 11.801474 2.390886 5.200741 2.938651 3.484782 6.145875 1.525754 2.796760 4.139731 0.000000 10.928593 2.391123 4.764457 2.995566 3.446027 6.259304 1.525920 2.796742 4.139811 2.535227 0.000000 8.026536 3.009737 2.211488 6.460568 4.930533 1.371266 4.400421 2.623537 1.351588 4.836576 5.184133 0.000000 12.189311 2.351307 5.756529 1.357552 1.225372 6.412326 1.523105 3.648724 4.685947 2.515985 2.516306 5.154101 0.000000 5.953096 4.357633 1.361065 7.920991 6.505618 1.313872 5.687198 3.525313 2.111648 6.242787 5.980724 2.103102 6.638212 0.000000 4.516441 5.664457 2.362565 9.187626 7.798996 2.486971 6.940502 4.756919 3.459318 7.529295 7.033479 3.523455 7.924461 1.436655 0.000000 9.330099 3.220907 3.650396 6.171537 4.510991 2.472719 4.474630 3.336290 2.556390 4.759370 5.601329 1.469605 4.903504 3.511734 4.886243 0.000000 4.000073 6.087261 2.719412 9.482397 8.330100 3.712798 7.204548 5.050842 4.043782 7.810586 7.007610 4.502987 8.305800 2.457210 1.397738 5.949486 0.000000 4.000017 6.772489 3.653255 10.298149 8.734964 2.979541 8.115194 5.971436 4.567109 8.697471 8.317058 4.278236 8.992969 2.457277 1.397739 5.438898 2.415981 0.000000 2.703336 7.462117 4.114248 10.810633 9.657546 4.901535 8.554760 6.428519 5.436241 9.171613 8.265697 5.826425 9.648129 3.735360 2.420911 7.246713 1.394871 2.789680 0.000000 2.703238 8.030901 4.783154 11.532810 10.008847 4.372480 9.334615 7.174502 5.836065 9.937813 9.401514 5.654595 10.245660 3.735476 2.420992 6.833820 2.789767 1.394922 2.415922 0.000000 1.720935 8.330892 4.966784 11.764986 10.424095 5.166463 9.528843 7.369349 6.197318 10.148701 9.378844 6.308442 10.539462 4.232161 2.795506 7.626778 2.416031 2.416011 1.394851 1.394850 0.000000 8.735352 2.097340 2.439456 5.002017 4.554213 4.257703 2.660610 1.093262 2.104425 3.250694 2.459646 3.414524 4.035395 3.751717 4.754455 4.331586 4.744972 6.080455 6.058674 7.152972 7.143722 0.000000 9.488767 2.099406 2.989351 4.991532 4.578431 4.118914 2.674235 1.093416 2.088248 2.474889 3.270264 3.013706 4.044667 4.023730 5.246373 3.532898 5.547108 6.426458 6.905404 7.629850 7.836258 1.792234 0.000000 12.842583 3.339546 6.266985 2.576252 3.794282 7.227420 2.177017 3.858239 5.226728 1.096036 2.935901 5.905722 2.697783 7.330760 8.607314 5.729860 8.845056 9.786715 10.193126 11.020230 11.202911 4.194381 3.534904 0.000000 11.375518 2.822217 4.930296 3.881929 4.452057 6.132731 2.199160 2.663648 4.047360 1.095104 2.709384 4.918977 3.480048 6.060145 7.252857 5.082836 7.403207 8.477597 8.725479 9.653871 9.763658 2.926572 2.081399 1.748676 0.000000 11.880018 2.552268 5.263340 3.435531 3.550018 5.821696 2.177474 2.988081 4.059552 1.096337 3.474728 4.474305 2.866668 6.126988 7.486847 4.127962 7.944756 8.546058 9.327580 9.844842 10.193378 3.734142 2.516257 1.766967 1.769708 0.000000 10.356819 2.547304 4.495814 3.529949 3.494202 6.011036 2.178533 2.975591 4.046900 3.473255 1.096297 5.079888 2.876284 5.653742 6.606479 5.631936 6.541089 7.865710 7.748598 8.895155 8.843628 2.494671 3.738126 3.960736 3.671310 4.286321 0.000000 11.918166 3.335648 5.853706 2.640309 3.738840 7.336386 2.174245 3.860430 5.226563 2.942259 1.096057 6.234373 2.686329 7.073141 8.108292 6.545904 8.032495 9.395761 9.257012 10.461898 10.399876 3.522410 4.221795 2.933484 3.197295 3.962544 1.766482 0.000000 10.528742 2.832348 4.507883 3.915067 4.425534 6.258307 2.199507 2.677382 4.063632 2.702509 1.095072 5.261299 3.478567 5.820623 6.779886 5.857099 6.610232 8.123939 7.832155 9.145817 9.017652 2.079116 2.957584 3.172629 2.415223 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">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   O  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">0.74381 1.22405 0.97430 1.00995 1.08740 0.92270 1.78531 1.80169 1.80205 0.22811 0.22700 0.22760 0.70856 0.91467 0.91221 0.56810 0.90962 0.95664 1.13231 0.85934 0.94048 0.92549 0.98313 1.24244 1.22244 0.16432 0.40345 0.37151 1.13230 0.85924 0.95679 0.87541 1.04415 1.21510 1.21062 0.15988 0.33350 0.43343 1.13226 0.85948 0.94878 0.86581 1.02717 1.24329 1.21361 0.22035 0.46755 0.43355 1.13251 0.85916 0.97913 0.83943 1.28891 1.03449 1.06513 0.43266 0.27623 0.27832 1.15977 0.83020 0.89169 0.75223 0.97238 1.07989 0.88642 0.00621 0.18997 0.28465 1.17438 0.81393 0.75356 0.41709 0.77907 0.87062 0.90199 -0.04270 -0.00705 0.00049 1.17423 0.81403 0.73777 0.66563 0.81702 0.94723 0.89579 0.03042 0.18697 0.12034 1.17424 0.81385 0.76706 0.29191 0.80192 0.89965 0.89874 -0.14017 0.04384 0.21038 1.17418 0.81427 0.72555 0.70407 0.94087 0.93717 0.86369 0.25406 0.23650 0.12806 1.17418 0.81428 0.72545 0.70592 0.94255 0.86291 0.93653 0.26365 0.13335 0.22304 1.17426 0.81390 0.76321 0.34440 0.86511 0.93413 0.83155 -0.04647 0.06113 0.20611 1.17456 0.81382 0.80704 0.22241 0.82696 0.79720 0.84327 0.12421 0.14566 0.15385 1.17430 0.81378 0.78596 0.28675 0.89822 0.82346 0.86244 -0.04972 0.20526 0.20058 1.17425 0.81381 0.75651 0.43166 0.91198 0.93587 0.80806 -0.07759 -0.29250 0.19401 1.17412 0.81431 0.72692 0.68692 0.92621 0.90102 0.94120 0.18056 0.20004 0.22216 1.17433 0.81397 0.75194 0.54085 0.93718 0.93095 0.76852 0.09772 0.10535 0.23203 1.17434 0.81398 0.75382 0.54721 0.91629 0.95669 0.75940 0.05638 0.18770 0.21397 1.17434 0.81404 0.75118 0.51081 0.91383 0.94133 0.78057 -0.05605 0.15418 0.21757 1.17434 0.81404 0.75137 0.51220 0.94154 0.91299 0.78088 0.09327 -0.00530 0.22873 1.17436 0.81397 0.75442 0.60164 0.81148 0.95164 0.83915 -0.04607 0.03541 0.24219 0.52053 0.25059 0.52121 0.26031 0.51046 0.22538 0.51496 0.25555 0.51038 0.24357 0.50967 0.23572 0.51068 0.22838 0.51492 0.25588 0.51083 0.24541 0.50877 0.22268 0.51315 0.27196 0.51680 0.22186 0.51435 0.21141 0.47482 0.13200 0.51637 0.23056 0.51599 0.22847</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4595 -2.6397 2.3987</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7104</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.4619 -124.9811 -130.7675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.2210 -3.7853 1.2235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6083 0.0891 -5.6974 8.2210 -3.7853 1.2235</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-367.1060 19.3212 4.7503 -27.5119 23.3004 -20.7543 -55.4701 4.6937 2.5629 -19.9099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12551.3636 -1348.2534 -511.5913 407.7192 430.1757 107.4232 -11.6035 105.4552 3.4082 -2403.7547 -2282.8748 -322.4316 22.8004 25.2058 81.4069</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="6.806133"
                                 y3="-1.661874"
                                 z3="-1.304633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.753108"
                                 y3="-0.042784"
                                 z3="0.008423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.362367"
                                 y3="-0.108553"
                                 z3="0.603458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.685033"
                                 y3="-1.683048"
                                 z3="-1.383277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.259018"
                                 y3="-0.057202"
                                 z3="-2.226722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.152595"
                                 y3="2.035549"
                                 z3="0.501585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.91906"
                                 y3="-0.950887"
                                 z3="0.096139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.015391"
                                 y3="0.167042"
                                 z3="1.277129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.698266"
                                 y3="0.770749"
                                 z3="0.953199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.933402"
                                 y3="-0.502977"
                                 z3="1.180949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.467083"
                                 y3="-2.419606"
                                 z3="0.302566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.209129"
                                 y3="2.068682"
                                 z3="0.885857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.581316"
                                 y3="-0.808198"
                                 z3="-1.291371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.45978"
                                 y3="0.746512"
                                 z3="0.339574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.730716"
                                 y3="0.14947"
                                 z3="-0.054531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.914523"
                                 y3="3.366389"
                                 z3="1.135557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.87615"
                                 y3="-1.257588"
                                 z3="-0.193289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.84508"
                                 y3="0.99667"
                                 z3="-0.305746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.114625"
                                 y3="-1.81277"
                                 z3="-0.573899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.085586"
                                 y3="0.450374"
                                 z3="-0.686931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.202038"
                                 y3="-0.949234"
                                 z3="-0.814216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.865337"
                                 y3="-0.792865"
                                 z3="1.810428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.581928"
                                 y3="0.855138"
                                 z3="1.935249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.849764"
                                 y3="-1.112095"
                                 z3="1.115075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.504849"
                                 y3="-0.633932"
                                 z3="2.190548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.203876"
                                 y3="0.558885"
                                 z3="1.044922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.707599"
                                 y3="-2.691623"
                                 z3="-0.44995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.327233"
                                 y3="-3.101869"
                                 z3="0.206457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.030091"
                                 y3="-2.55483"
                                 z3="1.308054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.403018"
                                 y3="3.944008"
                                 z3="1.926062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.910095"
                                 y3="3.985251"
                                 z3="0.220695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.963713"
                                 y3="3.20651"
                                 z3="1.434147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.019209"
                                 y3="-1.91145"
                                 z3="-0.00631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.721861"
                                 y3="2.078764"
                                 z3="-0.19923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.104915"
                                 y3="-1.575434"
                                 z3="-2.27909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.232395"
                                 y3="-2.894522"
                                 z3="-0.683082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.945214"
                                 y3="1.09745"
                                 z3="-0.881995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6177999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.783898 0.000000 6.897517 3.172471 0.000000 12.491431 3.636410 6.557225 0.000000 11.218858 2.695152 5.419387 2.321269 0.000000 6.992557 4.451650 2.287358 8.008359 6.411615 0.000000 10.839622 1.480470 4.392893 2.417311 2.511956 5.899565 0.000000 9.371750 1.482521 2.486668 4.895597 4.166668 3.758845 2.503689 0.000000 8.205575 2.403500 1.421418 6.028937 4.845240 2.286779 3.751279 1.484659 0.000000 12.055615 2.517991 5.341745 2.921091 3.502246 6.629103 1.551235 2.995491 4.428389 0.000000 10.425748 2.499113 4.482877 2.881647 3.550410 6.421015 1.550493 3.122167 4.274112 2.568095 0.000000 8.241917 3.420528 2.268636 7.014982 5.532552 1.415293 4.848200 2.651776 1.388676 5.386954 5.576668 0.000000 11.419410 2.370162 5.340401 1.411382 1.242076 6.646753 1.544061 3.759289 4.754918 2.515848 2.525626 5.668579 0.000000 6.089928 4.298962 1.416011 7.740758 6.319532 1.335001 5.645560 3.645766 2.243721 6.568251 5.856591 2.198139 6.447631 0.000000 4.631711 5.487554 2.471559 8.714844 7.322398 2.521314 6.741884 4.929417 3.627592 7.790430 6.718659 3.634610 7.477480 1.458443 0.000000 9.531342 4.034016 3.740160 7.389121 5.849064 2.538903 5.361578 3.386411 2.611010 5.579019 6.378650 1.497990 6.063212 3.624177 5.005262 0.000000 4.104059 5.762376 2.876490 8.653955 7.515743 3.781302 6.808282 5.302723 4.266736 7.965367 6.467825 4.663430 7.551260 2.511267 1.421343 6.125047 0.000000 4.102860 6.686947 3.765297 9.958163 8.395070 2.996754 8.014759 6.126900 4.719955 9.028896 8.093746 4.359558 8.673705 2.483682 1.422205 5.508788 2.456248 0.000000 2.793019 7.116017 4.286020 9.833881 8.713882 4.973917 8.107520 6.702466 5.671905 9.309234 7.656287 5.990944 8.783127 3.799020 2.456691 7.418777 1.409578 2.835051 0.000000 2.793462 7.884912 4.928114 11.001937 9.484209 4.403836 9.146605 7.373037 6.020432 10.236112 9.075464 5.755570 9.767208 3.779931 2.456804 6.915628 2.835917 1.408046 2.465231 0.000000 1.822494 8.048772 5.112628 10.926601 9.607417 5.199832 9.166415 7.596780 6.394973 10.339583 8.863569 6.424857 9.795998 4.267467 2.809218 7.735537 2.427012 2.426194 1.409224 1.410201 0.000000 9.254900 2.144290 2.624447 5.057890 4.750735 4.338307 2.679838 1.108307 2.131147 3.145362 2.735968 3.433120 4.122855 3.948354 5.048739 4.319595 5.168418 6.347401 6.518064 7.489845 7.540623 0.000000 10.245383 2.132656 3.372127 5.204254 4.578973 4.170782 2.903786 1.107954 2.125965 2.818311 3.764717 2.864279 4.144311 4.346652 5.716763 3.118675 6.227753 6.807976 7.632652 8.113596 8.450174 1.801388 0.000000 12.896859 3.457945 6.313432 2.568051 3.848490 7.701757 2.189027 4.045352 5.487189 1.102308 2.836709 6.479711 2.737205 7.581903 8.751238 6.664372 8.824656 10.022756 10.130776 11.192427 11.220116 4.057226 3.901467 0.000000 11.883234 2.860021 5.146325 3.907135 4.461538 6.479613 2.197763 2.770071 4.241961 1.104580 2.798225 5.240186 3.487115 6.395977 7.616265 5.477775 7.781437 8.866322 9.128370 10.071347 10.166202 2.671474 2.445430 1.787199 0.000000 12.437544 2.728113 5.623471 3.339749 3.460632 6.548318 2.197807 3.220854 4.511521 1.104178 3.526889 5.220373 2.777546 6.703509 8.020858 5.127266 8.373742 9.159671 9.750886 10.434756 10.677727 3.682264 2.784791 1.792838 1.795525 0.000000 9.607391 2.688592 4.148085 3.279243 3.536098 6.176784 2.189979 3.410853 4.241964 3.521960 1.103218 5.539607 2.786771 5.459961 6.148450 6.513714 5.770666 7.520765 6.879715 8.406072 8.107463 3.069852 4.276035 3.849339 3.799530 4.362550 0.000000 11.327348 3.446025 5.577625 2.526644 3.898078 7.517225 2.192145 4.144482 5.359496 2.841007 1.102079 6.644921 2.751176 6.951063 7.775214 7.372122 7.446468 9.156805 8.575295 10.100383 9.822556 3.736998 4.657544 2.665125 3.171574 3.856507 1.795100 0.000000 10.216398 2.841854 4.241402 3.879688 4.499227 6.262334 2.198098 2.905022 4.077107 2.801580 1.104650 5.432581 3.494857 5.656479 6.508207 6.290168 6.230613 7.904776 7.425588 8.881184 8.651584 2.171071 3.496012 3.173213 2.577510 3.806547 1.792565 1.787553 0.000000 9.686855 5.009468 4.331090 8.397330 6.937148 2.844518 6.298505 4.157684 3.332148 6.391811 7.247055 2.153245 7.098838 4.026281 5.304862 1.104616 6.503937 5.631528 7.733007 7.011275 7.929035 4.958802 3.780060 7.475889 6.152438 5.940009 7.415397 8.246265 7.036926 0.000000 9.682811 4.434729 4.304056 7.583032 5.791939 2.852179 5.782287 4.112962 3.303704 6.103547 6.896890 2.146399 6.224256 4.014956 5.295703 1.104529 6.480309 5.640962 7.713380 7.019069 7.923279 5.125440 3.941108 7.154243 6.175713 5.554809 6.947045 7.867929 6.960560 1.779636 0.000000 10.397705 3.635071 4.134045 6.759724 5.414997 3.457195 4.785144 3.043960 2.786683 4.758514 5.932434 2.161907 5.513454 4.355455 5.796492 1.102505 6.782403 6.453891 8.134594 7.860526 8.583317 4.018242 2.482387 5.818380 4.666745 4.202389 6.236278 6.847561 5.860554 1.794896 1.785781 0.000000 4.966142 5.125148 2.523367 7.829659 6.912641 4.072809 6.016329 4.716497 3.936942 7.192509 5.518427 4.647892 6.814359 2.738130 2.180815 6.145423 1.094003 3.446828 2.173168 3.929901 3.421837 4.431870 5.709126 7.988568 7.001540 7.705881 4.811258 6.460626 5.257083 6.624774 6.588129 6.643199 0.000000 4.972627 6.816839 4.088381 10.200139 8.506909 2.663482 8.224943 6.224980 4.751475 9.136950 8.495178 4.078013 8.858333 2.679965 2.173817 4.993565 3.441876 1.094283 3.929208 2.179278 3.426062 6.595586 6.766906 10.174722 8.986017 9.139296 8.009831 9.580785 8.326520 5.001063 5.026534 6.022083 4.342585 0.000000 12.948057 4.337781 7.230944 0.995170 2.390629 8.569877 3.287816 5.692725 6.721913 3.807161 3.786256 7.619499 1.971191 8.335073 9.273205 7.938615 9.225568 10.464808 10.363541 11.483300 11.418632 5.942271 6.006644 3.435133 4.839866 4.051696 4.016638 3.415861 4.825076 8.981045 8.009762 7.335166 8.442738 10.688521 0.000000 2.920594 7.576796 4.939021 10.015653 9.085004 5.932470 8.416122 7.228446 6.357911 9.654322 7.776825 6.842667 9.077679 4.689386 3.451956 8.306456 2.181479 3.928583 1.093607 3.451996 2.177509 6.914976 8.206742 10.395208 9.471401 10.195844 6.946872 8.608223 7.538151 8.663727 8.636741 8.949693 2.514487 5.022780 10.542637 0.000000 2.921245 8.817810 5.901626 11.968504 10.357020 5.075778 10.122071 8.300524 6.900036 11.187555 10.117520 6.476459 10.705462 4.662028 3.452008 7.501639 3.929335 2.180087 3.451863 1.093488 2.178490 8.475089 8.983748 12.165191 11.029143 11.327192 9.455945 11.150882 9.934362 7.502541 7.520012 8.506690 5.023327 2.524370 12.421827 4.348465 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5309235 0.0978923 0.0882348</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= 225 225 225 226 226 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 66918 LenC2= 10719 LenP2D= 33535.</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= 250 RedAO= T EigKep= 6.86D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37.</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">-1395.14779832446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.14727996275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000518361707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.44487525839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297595295638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.99184468172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453030576663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.53483674803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.542992066304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58046638794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045629639907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58485363616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004387248229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58525702727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403391101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58527901390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021986639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532042452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041410611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532024912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532069842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532091306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532094162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532094387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532094410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532094410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.58532094410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1395.58532094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.391750030723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.696091363456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.200061759673e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">-1.75450283e+00 -1.03854985e+00 9.43704238e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043397750 -0.014218178 -0.004817728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006048808 0.021557797 -0.018769119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010010190 -0.027017771 0.001063676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019976675 -0.022540199 0.016939079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006459407 0.024575110 -0.024389603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020844900 0.011270427 -0.005475437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007136262 -0.011573496 0.010921359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034850731 0.015109295 0.003372042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065920982 -0.023009951 0.011388796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020427273 -0.002062722 0.012104142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013425094 -0.018609097 -0.005519962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022567832 0.030521131 0.001840961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016822502 0.000065224 0.006461577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061392085 -0.002138284 -0.009352069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263435 0.005699586 0.000662312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658727 0.009337774 0.001008561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003947659 -0.015158884 0.001549326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008754983 0.010426904 -0.002863119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320163 -0.011279092 0.001837863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004339308 0.011203051 -0.002265445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026446305 0.008341987 0.002983283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832892 -0.008461755 0.001692810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007211180 -0.002886453 0.010100760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005475501 -0.001525828 -0.000552471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004040999 -0.003642926 0.001259406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434058 0.005797171 -0.001398354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203525 0.002088798 -0.005122814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005295290 -0.002261979 -0.000567029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188811 0.000053389 0.005248604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459038 0.002874775 0.000016033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006017480 0.000817367 -0.003962687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006900196 0.000305420 0.002576150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005429242 0.000152106 0.000767170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697438 0.003482731 0.000190826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917025 0.005290053 -0.007994229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039350 -0.004656167 0.000153843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005019104 0.002072686 -0.001088514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065920982</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014373087</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">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">-1395.62216433713</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62223179364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067456513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242855199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196758347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242159602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006955960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242980941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008213382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242985685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242996896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242997265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242997329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242997334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242997338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1395.62242997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.389962669838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.621991373632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164236015571e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">
                  <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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.389962669838D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12524.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 16:22:50 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.003773 -0.244918 -0.220414 -0.411848 -0.185978 -0.053401 0.338620 -0.389433 0.238585 -0.778416 -0.781860 0.052669 0.091022 -0.001031 0.343938 -0.773456 -0.352850 -0.379772 -0.201793 -0.204075 -0.178198 0.228877 0.218480 0.264160 0.229496 0.246049 0.254615 0.260938 0.229195 0.243757 0.268545 0.214892 0.261340 0.274241 0.393182 0.253076 0.255539</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1395.62243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.022E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.091E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3043487,2.5163301,-3.8206788,6.5497695,-2.9294666,2.8485468</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16Cl1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5588539 -0.5175151 1.2181089</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.8061327"
                        y3="-1.66187417"
                        z3="-1.30463294">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005039 0.000006771 0.000002992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034612 0.000017819 0.000033105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025259 -0.000031792 0.000004678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003582 0.000007662 -0.000003223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005858 0.000001056 -0.000006589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001422 -0.000013663 0.000005254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038936 -0.000000357 0.000007327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014446 -0.000001059 -0.000041169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004397 -0.000001057 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009932 -0.000012888 -0.000002902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009603 0.000000677 -0.000018763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008848 0.000000489 0.000012224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004442 -0.000009857 0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017600 0.000045901 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005540 0.000000178 0.000002765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002377 -0.000012545 0.000011318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001275 0.000003303 -0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000056 0.000000845 0.000008850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003111 0.000004786 0.000001532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000857 0.000000611 0.000003117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013336 -0.000002182 -0.000002128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001059 -0.000002568 0.000006242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000592 -0.000004694 0.000011147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002884 -0.000000380 -0.000003427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000016 -0.000003565 -0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001199 -0.000001959 -0.000003659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004299 -0.000003827 -0.000003179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004413 -0.000006343 -0.000004982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000819 0.000008097 -0.000010016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000134 0.000000730 -0.000001589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003880 0.000006636 0.000004405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000917 -0.000003265 -0.000002918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000786 -0.000000767 -0.000001917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000450 0.000002371 0.000004558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002718 -0.000000452 -0.000008977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000699 0.000000865 -0.000002448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000760 0.000004420 0.000004709</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.75310786"
                        y3="-0.04278376"
                        z3="0.00842333"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.36236667"
                        y3="-0.10855254"
                        z3="0.6034585"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.68503275"
                        y3="-1.68304781"
                        z3="-1.38327733"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.25901805"
                        y3="-0.05720172"
                        z3="-2.22672168"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.15259456"
                        y3="2.03554876"
                        z3="0.50158499"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.91905967"
                        y3="-0.95088749"
                        z3="0.09613851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01539086"
                        y3="0.16704165"
                        z3="1.27712922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69826587"
                        y3="0.77074851"
                        z3="0.95319878"/>
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                        id="a10"
                        x3="-4.93340242"
                        y3="-0.50297708"
                        z3="1.18094895"/>
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                        id="a11"
                        x3="-3.46708331"
                        y3="-2.41960586"
                        z3="0.30256647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20912873"
                        y3="2.0686824"
                        z3="0.88585716"/>
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                        id="a13"
                        x3="-4.58131615"
                        y3="-0.80819831"
                        z3="-1.29137071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.45978023"
                        y3="0.7465119"
                        z3="0.33957405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73071585"
                        y3="0.14946954"
                        z3="-0.05453059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.91452258"
                        y3="3.3663893"
                        z3="1.13555744"/>
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                        id="a17"
                        x3="2.87614975"
                        y3="-1.25758847"
                        z3="-0.19328899"/>
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                        id="a18"
                        x3="3.84508043"
                        y3="0.99666975"
                        z3="-0.3057462"/>
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                        id="a19"
                        x3="4.11462461"
                        y3="-1.81277015"
                        z3="-0.57389882"/>
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                        id="a20"
                        x3="5.085586"
                        y3="0.45037418"
                        z3="-0.68693073"/>
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                        id="a21"
                        x3="5.20203762"
                        y3="-0.94923428"
                        z3="-0.81421601"/>
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                        id="a22"
                        x3="-1.86533727"
                        y3="-0.79286546"
                        z3="1.81042767"/>
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                        id="a23"
                        x3="-2.58192842"
                        y3="0.85513763"
                        z3="1.93524919"/>
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                        id="a24"
                        x3="-5.84976407"
                        y3="-1.11209543"
                        z3="1.1150747"/>
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                        id="a25"
                        x3="-4.50484866"
                        y3="-0.63393162"
                        z3="2.19054788"/>
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                        id="a26"
                        x3="-5.20387638"
                        y3="0.55888454"
                        z3="1.04492185"/>
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                        id="a27"
                        x3="-2.70759919"
                        y3="-2.69162272"
                        z3="-0.44995023"/>
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                        id="a28"
                        x3="-4.32723263"
                        y3="-3.10186933"
                        z3="0.20645667"/>
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                        id="a29"
                        x3="-3.03009088"
                        y3="-2.55482958"
                        z3="1.30805367"/>
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                        id="a30"
                        x3="-0.40301826"
                        y3="3.94400788"
                        z3="1.92606157"/>
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                        id="a31"
                        x3="-0.91009499"
                        y3="3.98525127"
                        z3="0.22069485"/>
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                        id="a32"
                        x3="-1.9637133"
                        y3="3.2065101"
                        z3="1.43414664"/>
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                        id="a33"
                        x3="2.01920931"
                        y3="-1.91144973"
                        z3="-0.0063096"/>
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                        id="a34"
                        x3="3.72186057"
                        y3="2.07876359"
                        z3="-0.19923019"/>
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                        id="a35"
                        x3="-6.10491471"
                        y3="-1.57543368"
                        z3="-2.27909035"/>
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                        id="a36"
                        x3="4.23239496"
                        y3="-2.89452154"
                        z3="-0.68308249"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.94521372"
                        y3="1.09744972"
                        z3="-0.88199522"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6177999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16ClNO4)]</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="6.80613"
                        y3="-1.66187"
                        z3="-1.30463"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.75311"
                        y3="-0.04278"
                        z3="0.00842"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.36237"
                        y3="-0.10855"
                        z3="0.60346"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.68503"
                        y3="-1.68305"
                        z3="-1.38328"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.25902"
                        y3="-0.0572"
                        z3="-2.22672"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1526"
                        y3="2.03555"
                        z3="0.50159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.91906"
                        y3="-0.95089"
                        z3="0.09614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01539"
                        y3="0.16704"
                        z3="1.27713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69827"
                        y3="0.77075"
                        z3="0.9532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9334"
                        y3="-0.50298"
                        z3="1.18095"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.46708"
                        y3="-2.41961"
                        z3="0.30257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20913"
                        y3="2.06868"
                        z3="0.88586"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.58132"
                        y3="-0.8082"
                        z3="-1.29137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.45978"
                        y3="0.74651"
                        z3="0.33957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73072"
                        y3="0.14947"
                        z3="-0.05453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.91452"
                        y3="3.36639"
                        z3="1.13556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87615"
                        y3="-1.25759"
                        z3="-0.19329"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84508"
                        y3="0.99667"
                        z3="-0.30575"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11463"
                        y3="-1.81277"
                        z3="-0.5739"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.08559"
                        y3="0.45037"
                        z3="-0.68693"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.20204"
                        y3="-0.94923"
                        z3="-0.81422"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.86534"
                        y3="-0.79287"
                        z3="1.81043"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58193"
                        y3="0.85514"
                        z3="1.93525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.84976"
                        y3="-1.1121"
                        z3="1.11508"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.50485"
                        y3="-0.63393"
                        z3="2.19055"/>
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                        id="a26"
                        x3="-5.20388"
                        y3="0.55889"
                        z3="1.04492"/>
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                        id="a27"
                        x3="-2.7076"
                        y3="-2.69162"
                        z3="-0.44995"/>
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                        id="a28"
                        x3="-4.32723"
                        y3="-3.10187"
                        z3="0.20646"/>
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                        id="a29"
                        x3="-3.03009"
                        y3="-2.55483"
                        z3="1.30805"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.40302"
                        y3="3.94401"
                        z3="1.92606"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9101"
                        y3="3.98525"
                        z3="0.2207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.96371"
                        y3="3.20651"
                        z3="1.43415"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.01921"
                        y3="-1.91145"
                        z3="-0.00631"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72186"
                        y3="2.07876"
                        z3="-0.19923"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.10492"
                        y3="-1.57543"
                        z3="-2.27909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2324"
                        y3="-2.89452"
                        z3="-0.68308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.94521"
                        y3="1.09745"
                        z3="-0.8820"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6177999999998</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/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/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-8748.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=000071321-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">000071321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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="37">3 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000043 0.086130 0.028161</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">-5.146724e-06</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">1672.1702228515</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="6.806133"
                                 y3="-1.661874"
                                 z3="-1.304633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.753108"
                                 y3="-0.042784"
                                 z3="0.008423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.362367"
                                 y3="-0.108553"
                                 z3="0.603458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.685033"
                                 y3="-1.683048"
                                 z3="-1.383277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.259018"
                                 y3="-0.057202"
                                 z3="-2.226722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.152595"
                                 y3="2.035549"
                                 z3="0.501585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.91906"
                                 y3="-0.950887"
                                 z3="0.096139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.015391"
                                 y3="0.167042"
                                 z3="1.277129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.698266"
                                 y3="0.770749"
                                 z3="0.953199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.933402"
                                 y3="-0.502977"
                                 z3="1.180949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.467083"
                                 y3="-2.419606"
                                 z3="0.302566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.209129"
                                 y3="2.068682"
                                 z3="0.885857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.581316"
                                 y3="-0.808198"
                                 z3="-1.291371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.45978"
                                 y3="0.746512"
                                 z3="0.339574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.730716"
                                 y3="0.14947"
                                 z3="-0.054531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.914523"
                                 y3="3.366389"
                                 z3="1.135557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.87615"
                                 y3="-1.257588"
                                 z3="-0.193289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.84508"
                                 y3="0.99667"
                                 z3="-0.305746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.114625"
                                 y3="-1.81277"
                                 z3="-0.573899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.085586"
                                 y3="0.450374"
                                 z3="-0.686931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.202038"
                                 y3="-0.949234"
                                 z3="-0.814216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.865337"
                                 y3="-0.792865"
                                 z3="1.810428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.581928"
                                 y3="0.855138"
                                 z3="1.935249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.849764"
                                 y3="-1.112095"
                                 z3="1.115075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.504849"
                                 y3="-0.633932"
                                 z3="2.190548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.203876"
                                 y3="0.558885"
                                 z3="1.044922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.707599"
                                 y3="-2.691623"
                                 z3="-0.44995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.327233"
                                 y3="-3.101869"
                                 z3="0.206457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.030091"
                                 y3="-2.55483"
                                 z3="1.308054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.403018"
                                 y3="3.944008"
                                 z3="1.926062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.910095"
                                 y3="3.985251"
                                 z3="0.220695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.963713"
                                 y3="3.20651"
                                 z3="1.434147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.019209"
                                 y3="-1.91145"
                                 z3="-0.00631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.721861"
                                 y3="2.078764"
                                 z3="-0.19923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.104915"
                                 y3="-1.575434"
                                 z3="-2.27909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.232395"
                                 y3="-2.894522"
                                 z3="-0.683082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.945214"
                                 y3="1.09745"
                                 z3="-0.881995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6177999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.783898 0.000000 6.897517 3.172472 0.000000 12.491432 3.636410 6.557225 0.000000 11.218859 2.695152 5.419387 2.321270 0.000000 6.992557 4.451651 2.287359 8.008360 6.411616 0.000000 10.839623 1.480469 4.392894 2.417311 2.511957 5.899565 0.000000 9.371751 1.482521 2.486668 4.895597 4.166668 3.758846 2.503689 0.000000 8.205575 2.403500 1.421419 6.028937 4.845240 2.286780 3.751279 1.484659 0.000000 12.055615 2.517991 5.341745 2.921091 3.502247 6.629103 1.551234 2.995491 4.428389 0.000000 10.425748 2.499112 4.482877 2.881646 3.550410 6.421015 1.550494 3.122168 4.274112 2.568096 0.000000 8.241917 3.420527 2.268636 7.014982 5.532552 1.415293 4.848200 2.651775 1.388676 5.386953 5.576668 0.000000 11.419410 2.370162 5.340401 1.411382 1.242076 6.646753 1.544062 3.759289 4.754918 2.515848 2.525626 5.668578 0.000000 6.089929 4.298962 1.416011 7.740758 6.319532 1.335001 5.645560 3.645766 2.243721 6.568250 5.856590 2.198139 6.447631 0.000000 4.631711 5.487554 2.471559 8.714845 7.322398 2.521314 6.741885 4.929418 3.627592 7.790430 6.718659 3.634610 7.477480 1.458443 0.000000 9.531342 4.034016 3.740160 7.389121 5.849063 2.538904 5.361577 3.386410 2.611009 5.579018 6.378650 1.497990 6.063211 3.624177 5.005262 0.000000 4.104059 5.762376 2.876490 8.653955 7.515743 3.781302 6.808283 5.302723 4.266736 7.965367 6.467825 4.663430 7.551260 2.511267 1.421343 6.125047 0.000000 4.102861 6.686946 3.765297 9.958163 8.395070 2.996753 8.014759 6.126899 4.719955 9.028895 8.093745 4.359557 8.673705 2.483681 1.422204 5.508788 2.456247 0.000000 2.793019 7.116018 4.286020 9.833881 8.713882 4.973917 8.107520 6.702466 5.671906 9.309234 7.656287 5.990944 8.783127 3.799021 2.456691 7.418777 1.409578 2.835051 0.000000 2.793462 7.884913 4.928113 11.001937 9.484209 4.403836 9.146605 7.373038 6.020433 10.236111 9.075463 5.755570 9.767208 3.779931 2.456804 6.915628 2.835917 1.408047 2.465231 0.000000 1.822494 8.048772 5.112627 10.926602 9.607418 5.199832 9.166416 7.596781 6.394973 10.339583 8.863569 6.424857 9.795998 4.267468 2.809218 7.735537 2.427012 2.426194 1.409225 1.410200 0.000000 9.254900 2.144290 2.624447 5.057890 4.750736 4.338307 2.679839 1.108307 2.131146 3.145362 2.735969 3.433119 4.122855 3.948354 5.048739 4.319594 5.168418 6.347400 6.518065 7.489845 7.540623 0.000000 10.245383 2.132657 3.372127 5.204254 4.578973 4.170782 2.903786 1.107954 2.125965 2.818311 3.764718 2.864278 4.144311 4.346652 5.716763 3.118674 6.227752 6.807975 7.632652 8.113596 8.450174 1.801387 0.000000 12.896859 3.457945 6.313432 2.568051 3.848491 7.701757 2.189026 4.045352 5.487188 1.102308 2.836710 6.479710 2.737206 7.581903 8.751238 6.664371 8.824656 10.022755 10.130776 11.192427 11.220117 4.057226 3.901467 0.000000 11.883235 2.860021 5.146326 3.907135 4.461538 6.479614 2.197762 2.770071 4.241961 1.104580 2.798225 5.240186 3.487116 6.395978 7.616265 5.477775 7.781438 8.866322 9.128371 10.071348 10.166203 2.671474 2.445431 1.787198 0.000000 12.437544 2.728113 5.623471 3.339749 3.460632 6.548319 2.197806 3.220854 4.511521 1.104179 3.526890 5.220372 2.777546 6.703509 8.020858 5.127265 8.373742 9.159671 9.750887 10.434755 10.677727 3.682264 2.784791 1.792838 1.795525 0.000000 9.607391 2.688592 4.148085 3.279243 3.536099 6.176785 2.189980 3.410853 4.241965 3.521960 1.103218 5.539606 2.786771 5.459960 6.148450 6.513713 5.770666 7.520765 6.879716 8.406071 8.107464 3.069853 4.276036 3.849339 3.799530 4.362550 0.000000 11.327348 3.446025 5.577625 2.526644 3.898078 7.517225 2.192145 4.144482 5.359496 2.841006 1.102079 6.644920 2.751177 6.951063 7.775215 7.372122 7.446469 9.156805 8.575296 10.100383 9.822557 3.736998 4.657544 2.665124 3.171573 3.856507 1.795101 0.000000 10.216399 2.841854 4.241403 3.879689 4.499228 6.262335 2.198098 2.905023 4.077108 2.801580 1.104651 5.432581 3.494858 5.656479 6.508208 6.290168 6.230614 7.904776 7.425589 8.881184 8.651585 2.171072 3.496013 3.173213 2.577510 3.806547 1.792566 1.787553 0.000000 9.686855 5.009468 4.331091 8.397331 6.937149 2.844518 6.298505 4.157684 3.332147 6.391811 7.247056 2.153246 7.098839 4.026281 5.304862 1.104617 6.503937 5.631528 7.733007 7.011276 7.929035 4.958802 3.780060 7.475889 6.152439 5.940009 7.415398 8.246265 7.036927 0.000000 9.682811 4.434729 4.304056 7.583032 5.791939 2.852179 5.782287 4.112961 3.303703 6.103546 6.896889 2.146399 6.224256 4.014956 5.295703 1.104528 6.480308 5.640961 7.713380 7.019069 7.923279 5.125440 3.941108 7.154242 6.175713 5.554808 6.947045 7.867929 6.960560 1.779636 0.000000 10.397705 3.635072 4.134046 6.759725 5.414998 3.457195 4.785143 3.043960 2.786682 4.758514 5.932434 2.161906 5.513454 4.355455 5.796492 1.102505 6.782403 6.453890 8.134594 7.860526 8.583317 4.018242 2.482387 5.818380 4.666745 4.202389 6.236278 6.847561 5.860555 1.794896 1.785781 0.000000 4.966143 5.125148 2.523367 7.829658 6.912641 4.072810 6.016329 4.716497 3.936943 7.192509 5.518426 4.647892 6.814358 2.738130 2.180816 6.145423 1.094004 3.446829 2.173169 3.929901 3.421838 4.431869 5.709126 7.988567 7.001541 7.705881 4.811258 6.460626 5.257083 6.624774 6.588128 6.643199 0.000000 4.972627 6.816840 4.088382 10.200140 8.506909 2.663482 8.224944 6.224980 4.751475 9.136950 8.495178 4.078014 8.858333 2.679966 2.173817 4.993565 3.441876 1.094283 3.929208 2.179278 3.426062 6.595586 6.766906 10.174723 8.986018 9.139296 8.009832 9.580786 8.326521 5.001063 5.026534 6.022083 4.342586 0.000000 12.948058 4.337781 7.230945 0.995170 2.390629 8.569878 3.287816 5.692725 6.721913 3.807161 3.786256 7.619499 1.971191 8.335073 9.273205 7.938614 9.225569 10.464808 10.363542 11.483300 11.418633 5.942272 6.006644 3.435133 4.839866 4.051697 4.016639 3.415860 4.825076 8.981045 8.009763 7.335167 8.442738 10.688522 0.000000 2.920595 7.576796 4.939021 10.015654 9.085004 5.932470 8.416123 7.228446 6.357912 9.654322 7.776825 6.842668 9.077679 4.689387 3.451956 8.306456 2.181479 3.928584 1.093608 3.451996 2.177510 6.914976 8.206741 10.395208 9.471402 10.195844 6.946872 8.608223 7.538151 8.663728 8.636741 8.949693 2.514487 5.022781 10.542638 0.000000 2.921245 8.817811 5.901626 11.968504 10.357020 5.075778 10.122072 8.300525 6.900036 11.187555 10.117520 6.476460 10.705462 4.662028 3.452008 7.501639 3.929335 2.180088 3.451863 1.093489 2.178490 8.475089 8.983748 12.165191 11.029144 11.327192 9.455946 11.150882 9.934363 7.502541 7.520012 8.506690 5.023327 2.524370 12.421827 4.348466 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16ClNO4</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="-6.706544"
                                 y3="-1.572934"
                                 z3="0.155057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.937003"
                                 y3="0.076356"
                                 z3="0.074397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.139201"
                                 y3="0.380248"
                                 z3="-0.639185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.757014"
                                 y3="-2.101872"
                                 z3="0.799888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.309849"
                                 y3="-0.91364"
                                 z3="2.171788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.900487"
                                 y3="2.321171"
                                 z3="0.301704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.091781"
                                 y3="-0.759126"
                                 z3="-0.325911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.277746"
                                 y3="0.817456"
                                 z3="-1.027429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.953574"
                                 y3="1.284347"
                                 z3="-0.544944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.174408"
                                 y3="0.056211"
                                 z3="-1.080543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.629737"
                                 y3="-1.994509"
                                 z3="-1.141003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.481646"
                                 y3="2.457364"
                                 z3="0.029282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.674295"
                                 y3="-1.225172"
                                 z3="1.025978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.236646"
                                 y3="1.092351"
                                 z3="-0.097327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.537522"
                                 y3="0.435095"
                                 z3="-0.044501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.220529"
                                 y3="3.71493"
                                 z3="0.370681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.71271"
                                 y3="-0.897824"
                                 z3="-0.505863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.651272"
                                 y3="1.145894"
                                 z3="0.481797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.979746"
                                 y3="-1.512648"
                                 z3="-0.446521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.920231"
                                 y3="0.539003"
                                 z3="0.545235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.065705"
                                 y3="-0.783519"
                                 z3="0.077862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.144038"
                                 y3="0.168353"
                                 z3="-1.91576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.892292"
                                 y3="1.693142"
                                 z3="-1.315649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.075772"
                                 y3="-0.560622"
                                 z3="-1.229355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.803358"
                                 y3="0.368577"
                                 z3="-2.072938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.453031"
                                 y3="0.956962"
                                 z3="-0.50589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.82359"
                                 y3="-2.522726"
                                 z3="-0.604157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.472091"
                                 y3="-2.688242"
                                 z3="-1.295123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.249958"
                                 y3="-1.687399"
                                 z3="-2.131813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.764974"
                                 y3="4.585649"
                                 z3="-0.133797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.172508"
                                 y3="3.90241"
                                 z3="1.458122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.282699"
                                 y3="3.652049"
                                 z3="0.081965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.856639"
                                 y3="-1.449134"
                                 z3="-0.905918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.505203"
                                 y3="2.170456"
                                 z3="0.837314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.125668"
                                 y3="-2.388363"
                                 z3="1.678739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.120526"
                                 y3="-2.538204"
                                 z3="-0.799217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.77956"
                                 y3="1.080911"
                                 z3="0.949718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6177999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5309235 0.0978923 0.0882348</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= 13203 NPrTT= 66918 LenC2= 10719 LenP2D= 33535.</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= 250 RedAO= T EigKep= 6.86D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37.</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">-1395.21586847669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.19255679888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023311677810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.47358030503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281023506149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.03819086930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.435389435730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.57785325842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.539662389120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.61704481618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039191557760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62182071016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004775893975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62228340471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000462694556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62231312172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029717009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62231729132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004169595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242625426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108962942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242899547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002741211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242799972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000995753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242930058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001300865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242931225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242931310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242931327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.62242931330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1395.62242931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.389962747838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.621991609477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164236209474e+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=      209536 IEndB=      209536 NGot=   402653184 MDV=   402523039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523039 LenY=   402460098</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652560 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= 700000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.43D+02 2.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.38D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.38D-01 1.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.55D-04 5.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.62D-07 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.32D-11 4.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.87D-15 7.22D-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 544 with 114 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 209.62 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">311.533 29.867 192.051 -17.011 17.426 125.279</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">502.357 48.944 364.423 -52.252 61.554 227.358</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">PT3637.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 16:41:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.70666 -18.83882 -18.81660 -18.77401 -18.77195 -14.00680 -10.04180 -9.99613 -9.98966 -9.97469 -9.97004 -9.96831 -9.94938 -9.93996 -9.92776 -9.92694 -9.92654 -9.92424 -9.90667 -9.90222 -9.90210 -9.18568 -7.01139 -6.99780 -6.99732 -1.03802 -1.02320 -0.94772 -0.93702 -0.85437 -0.81693 -0.77610 -0.75094 -0.72784 -0.69782 -0.68707 -0.66919 -0.64294 -0.62366 -0.60571 -0.57543 -0.56874 -0.53948 -0.53001 -0.51627 -0.48363 -0.46248 -0.44326 -0.43417 -0.42970 -0.42321 -0.42217 -0.41897 -0.41222 -0.40865 -0.39545 -0.39299 -0.38470 -0.37647 -0.37281 -0.36937 -0.36254 -0.35892 -0.35523 -0.35001 -0.33865 -0.33678 -0.33371 -0.32673 -0.32319 -0.30412 -0.28198 -0.27809 -0.27416 -0.27206 -0.24625 -0.24541 -0.23759 -0.23575 -0.21821 -0.20337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08711 -0.05801 -0.05543 -0.02554 -0.01712 0.01136 0.02904 0.06446 0.06748 0.06886 0.08689 0.09804 0.09971 0.10162 0.10362 0.10706 0.11574 0.11854 0.13397 0.14039 0.14200 0.14434 0.14894 0.15101 0.15959 0.16427 0.17348 0.17635 0.17834 0.18000 0.18808 0.19627 0.20350 0.21311 0.22663 0.23043 0.23813 0.24420 0.24715 0.25149 0.26038 0.26208 0.27581 0.28833 0.29195 0.29576 0.29784 0.30215 0.31978 0.32568 0.32904 0.33280 0.33872 0.34277 0.34515 0.34868 0.35099 0.35814 0.36998 0.37520 0.37597 0.37852 0.38135 0.39118 0.40126 0.40765 0.41004 0.41858 0.42160 0.43449 0.45023 0.45636 0.46337 0.47493 0.48361 0.48644 0.49393 0.49959 0.50264 0.52025 0.54364 0.55347 0.55748 0.58418 0.60172 0.60829 0.62365 0.64023 0.65141 0.65960 0.66606 0.67568 0.68484 0.68537 0.70085 0.72401 0.73573 0.75467 0.76457 0.77041 0.78078 0.79791 0.80875 0.83222 0.84467 0.86436 0.89278 0.90190 0.91971 0.93074 0.94411 0.94472 0.95328 0.97263 0.97625 0.98439 1.00948 1.02073 1.03587 1.04300 1.06608 1.08732 1.09347 1.09960 1.11251 1.13157 1.15393 1.17424 1.18428 1.18966 1.21895 1.23718 1.24407 1.26321 1.26700 1.29115 1.35533 1.40168 1.44493 1.47988 1.59044 1.67687 1.77693 1.79776 5.87125 5.90287 5.90603 8.80364 22.28490 22.37373 22.40803 22.47076 22.54962 22.55596 22.57370 22.59535 22.60356 22.62237 22.63070 22.67634 22.68371 22.69480 22.76399 31.54389 41.44508 41.51473 41.51752 41.56609 217.70534</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.052244 -0.273044 -0.263665 -0.440604 -0.182893 -0.093377 0.276638 -0.401148 0.288302 -0.723287 -0.699637 0.055657 0.119476 0.062887 0.326238 -0.771132 -0.349434 -0.362121 -0.207209 -0.207629 -0.107458 0.208146 0.212222 0.256369 0.225254 0.238799 0.245466 0.252393 0.207541 0.242645 0.255142 0.221628 0.263170 0.275926 0.385843 0.256643 0.258499</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.052244 -0.273044 -0.263665 -0.054761 -0.182893 -0.093377 0.276638 0.019220 0.288302 -0.002865 0.005762 0.055657 0.119476 0.062887 0.326238 -0.051717 -0.086264 -0.086196 0.049433 0.050870 -0.107458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.61864823e+00 -3.00398500e-02 -1.24916844e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.11532647e+02 2.98672587e+01 1.92050927e+02 -1.70107580e+01 1.74260342e+01 1.25279328e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9811 -1.5414 -0.0018 -0.0016 -0.0011 4.9001 9.5398 13.2433 30.8964</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-2.8800 11.9512 30.8654 39.5866 54.5389 62.1535 76.4685 101.5623 105.3308 139.9132 166.2446 183.3671 204.3563 218.2132 246.3445 251.3583 261.2551 268.0161 295.9614 304.4576 326.7633 346.9085 357.1262 387.6662 402.3714 409.1263 472.4444 496.1596 507.6733 520.3896 564.4618 583.6319 621.8475 638.8921 659.8839 688.1385 691.1224 721.6046 723.5296 728.3641 789.6559 816.3943 833.7032 844.2326 887.7629 917.9318 921.9794 931.8944 965.9538 967.6772 974.5729 981.5118 992.7470 997.3667 1016.0007 1019.8600 1046.9106 1071.6068 1101.8710 1111.3682 1163.3019 1166.6649 1180.7569 1191.9615 1203.4444 1222.8410 1274.9849 1288.7834 1294.5881 1321.7217 1367.0875 1370.6437 1374.8249 1393.1452 1403.1063 1407.4277 1454.5141 1455.2764 1456.8739 1463.3546 1467.5948 1471.5902 1480.2863 1485.7984 1540.0351 1579.4840 1609.2451 1622.3410 1683.6328 2967.4946 2993.0156 2993.3928 2997.7892 3021.5950 3076.1529 3089.6424 3094.0168 3102.1072 3107.4768 3114.7134 3157.7477 3157.9280 3175.6123 3179.3439 3522.5539</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.3016 6.3922 4.9443 7.1659 4.9988 5.9115 5.9559 3.7947 1.0361 7.0635 5.1501 1.2932 5.6371 2.6251 3.6027 1.7433 4.2272 1.6201 3.4952 4.4285 2.9400 4.1543 4.9333 3.6878 5.3093 2.9349 7.6524 3.8023 4.2212 4.2806 3.5990 1.1896 6.7882 5.1981 5.4391 6.2739 5.0391 5.1810 5.4158 3.9768 3.6820 4.2577 1.2807 1.5251 8.3988 1.6232 2.3992 2.5113 3.1400 1.4112 2.2140 1.3602 5.5618 1.3164 3.3710 4.5797 1.5026 2.6611 2.1094 1.5359 3.6606 2.4246 1.2244 2.5304 1.8801 1.5464 2.8321 2.4847 1.2860 2.3846 2.2694 1.3676 2.3084 1.2146 3.6901 1.3978 2.3418 1.1016 1.0646 1.0600 1.0681 1.0772 1.0512 1.0631 7.6892 7.9607 6.3350 8.0261 9.7006 1.0552 1.0369 1.0357 1.0359 1.1049 1.0982 1.1002 1.0990 1.0992 1.1000 1.1003 1.0886 1.0888 1.0969 1.0980 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0000 0.0005 0.0028 0.0066 0.0088 0.0135 0.0205 0.0231 0.0068 0.0815 0.0839 0.0256 0.1387 0.0736 0.1288 0.0649 0.1700 0.0686 0.1804 0.2419 0.1850 0.2946 0.3707 0.3265 0.5065 0.2894 1.0063 0.5515 0.6410 0.6830 0.6756 0.2387 1.5466 1.2501 1.3955 1.7504 1.4181 1.5895 1.6704 1.2430 1.3527 1.6720 0.5245 0.6404 3.9000 0.8058 1.2016 1.2850 1.7262 0.7786 1.2389 0.7720 3.2295 0.7715 2.0502 2.8065 0.9703 1.8004 1.5089 1.1177 2.9187 1.9443 1.0057 2.1182 1.6043 1.3624 2.7125 2.4316 1.2698 2.4544 2.4989 1.5138 2.5707 1.3889 4.2802 1.6313 2.9191 1.3746 1.3314 1.3374 1.3555 1.3744 1.3572 1.3827 10.7446 11.7013 9.6659 12.4463 16.2010 5.4747 5.4730 5.4678 5.4849 5.9434 6.1229 6.1879 6.1985 6.2323 6.2583 6.2890 6.3957 6.3976 6.5173 6.5395 7.7801</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.4630 0.0645 0.2747 0.0461 0.1323 0.6653 0.6501 4.2053 0.0944 0.7267 1.9020 0.2579 2.8632 2.9642 1.7050 1.2095 1.6309 0.0686 1.0710 0.7693 2.8312 2.3262 8.3714 2.6737 0.5272 0.0039 16.0079 10.4633 8.2108 11.2755 28.6559 126.9324 0.2102 9.9465 7.9926 6.9391 7.0311 29.2664 12.6469 11.5574 17.9369 16.1746 7.4219 58.7626 10.4333 0.1523 5.7161 3.2925 51.5859 4.7008 45.6822 0.4208 69.4238 2.1261 453.1334 36.5239 5.5996 50.9441 14.6806 2.8034 30.0192 77.3346 0.5074 7.9029 16.6152 0.0965 10.0804 16.2182 2.2635 6.3803 13.5087 29.7422 22.6739 26.2888 17.3335 35.8519 106.6999 14.2747 12.1196 3.1307 5.0603 12.9488 28.0712 23.9144 2.8268 4.4160 28.3473 22.1117 200.2028 34.2752 22.3235 16.1982 18.2467 27.2131 11.5196 10.3659 38.3558 18.9068 9.9193 23.8576 0.1658 2.4039 4.1597 1.4427 28.2677</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 8 8 8 8 7 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</array>
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                  <atom elementType="C"
                        id="a19"
                        x3="4.114625"
                        y3="-1.81277"
                        z3="-0.573899"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.085586"
                        y3="0.450374"
                        z3="-0.686931"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.202038"
                        y3="-0.949234"
                        z3="-0.814216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.865337"
                        y3="-0.792865"
                        z3="1.810428"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.581928"
                        y3="0.855138"
                        z3="1.935249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.849764"
                        y3="-1.112095"
                        z3="1.115075"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.504849"
                        y3="-0.633932"
                        z3="2.190548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.203876"
                        y3="0.558885"
                        z3="1.044922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.707599"
                        y3="-2.691623"
                        z3="-0.44995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.327233"
                        y3="-3.101869"
                        z3="0.206457"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.030091"
                        y3="-2.55483"
                        z3="1.308054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.403018"
                        y3="3.944008"
                        z3="1.926062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.910095"
                        y3="3.985251"
                        z3="0.220695"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.963713"
                        y3="3.20651"
                        z3="1.434147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.019209"
                        y3="-1.91145"
                        z3="-0.00631"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.721861"
                        y3="2.078764"
                        z3="-0.19923"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.104915"
                        y3="-1.575434"
                        z3="-2.27909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.232395"
                        y3="-2.894522"
                        z3="-0.683082"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.945214"
                        y3="1.09745"
                        z3="-0.881995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6177999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7,18H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,17,18,19,20,8,12,15,21,9,14,13,7,1,6,4,5,2,3/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:37ClOOOO1N2CCC3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s8;s7;s7;s6s9;s4s5s7;s3s6;s14;s12;s15;s15;s17;s18;s1s19s20;s8;s8;s10;s10;s10;s11;s11;s11;s16;s16;s16;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
