<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049911</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-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="-1.5042"
                        y3="0.8263"
                        z3="-2.6257"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.1853"
                        y3="-1.2416"
                        z3="2.1301"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.8711"
                        y3="1.6151"
                        z3="-0.1996"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.4589"
                        y3="-2.3741"
                        z3="-0.2367"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.3129"
                        y3="-0.2252"
                        z3="0.6843"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.5937"
                        y3="-1.2255"
                        z3="-0.4252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3500"
                        y3="-1.2451"
                        z3="0.0061"/>
                  <atom elementType="C" id="a8" x3="1.6377" y3="0.2130" z3="0.4735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4188"
                        y3="-0.1042"
                        z3="-0.2292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5367"
                        y3="-2.7955"
                        z3="0.6560"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1952"
                        y3="-3.2554"
                        z3="-1.3724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2866"
                        y3="0.9647"
                        z3="1.4525"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2971"
                        y3="-0.1060"
                        z3="-0.7132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4545"
                        y3="0.9094"
                        z3="-1.1858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2001"
                        y3="-0.0077"
                        z3="0.9214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5961"
                        y3="1.3983"
                        z3="1.2444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6064"
                        y3="0.3276"
                        z3="-0.9215"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2559"
                        y3="1.0798"
                        z3="0.0574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2731"
                        y3="2.0221"
                        z3="-0.9915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0191"
                        y3="1.1046"
                        z3="1.1156"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0556"
                        y3="2.1195"
                        z3="0.1592"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2479"
                        y3="0.4474"
                        z3="1.2003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5049"
                        y3="-2.2957"
                        z3="1.6290"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5175"
                        y3="-2.6478"
                        z3="0.1953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4367"
                        y3="-3.8671"
                        z3="0.8659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0894"
                        y3="-3.8247"
                        z3="-1.6474"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1081"
                        y3="-2.6768"
                        z3="-2.2513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6023"
                        y3="-3.9618"
                        z3="-1.1216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7826"
                        y3="1.2181"
                        z3="2.3818"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8134"
                        y3="-0.6460"
                        z3="-1.5215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0899"
                        y3="1.9833"
                        z3="2.0161"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1048"
                        y3="0.0811"
                        z3="-1.8555"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3133"
                        y3="2.8215"
                        z3="-1.7270"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.6351"
                        y3="1.1961"
                        z3="2.0067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.6932"
                        y3="2.9856"
                        z3="0.3106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 Cl 3 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.5395999999998</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/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1468.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=000049911.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">000049911</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 35 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">3 3 3 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">14 15 18 7 10 11 7 8 22 7 9 12 13 14 15 23 24 25 26 27 28 16 29 17 30 19 20 18 31 18 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7272 1.7273 1.7209 1.4099 1.4616 1.4615 1.3927 1.4112 1.0164 1.3165 1.4059 1.3945 1.3946 1.3942 1.3941 1.0943 1.0936 1.0965 1.0951 1.0951 1.0945 1.395 1.0871 1.3949 1.0858 1.395 1.3949 1.3949 1.087 1.395 1.087 1.395 1.087 1.395 1.0871 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 7 10 7 7 8 7 4 4 5 5 5 12 6 6 14 4 4 4 23 23 24 4 4 4 26 26 27 8 8 16 8 8 17 1 1 9 2 2 9 12 12 18 13 13 18 3 3 16 14 14 21 15 15 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 4 4 5 5 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 11 11 8 22 22 9 5 6 6 12 13 13 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 9 19 19 9 20 20 18 31 31 18 32 32 16 17 17 21 33 33 21 34 34 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">123.2826 120.8741 115.7101 126.9766 117.9819 112.8489 121.3747 113.4024 119.8342 126.7479 119.9572 119.9973 120.0456 119.9487 119.9451 120.1062 112.952 111.4146 109.3558 109.8119 105.8718 107.1221 111.1784 110.7953 110.0349 107.4139 108.4806 108.8511 119.9753 120.6673 119.3573 119.9864 122.4525 117.4896 121.5292 118.5128 119.958 121.5515 118.5049 119.9436 119.9986 119.1958 120.8056 119.9914 119.2232 120.7822 120.0011 119.9963 120.0027 119.9846 120.9341 119.0813 120.0034 120.9255 119.0712 120.0043 119.9989 119.9968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 22 22 7 7 22 22 9 9 7 7 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 8 8 29 29 8 8 30 30 1 1 9 9 2 2 9 9 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 7 7 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 6 5 6 23 24 25 23 24 25 26 27 28 26 27 28 4 6 4 6 12 13 12 13 4 5 14 15 16 29 16 29 17 30 17 30 1 19 1 19 2 20 2 20 18 31 18 31 18 32 18 32 21 33 21 33 21 34 21 34 3 17 3 17 3 16 3 16 20 35 20 35 19 35 19 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">31.3409 -150.0015 -153.0365 25.6212 13.1836 -110.9729 130.8006 -162.6469 73.1966 -45.0299 158.0991 38.7287 -81.6939 -25.9618 -145.3322 94.2452 40.852 -137.6947 -157.264 24.1893 -161.8686 18.1203 35.4672 -144.5439 -178.4584 0.004 89.9912 -90.0148 -179.9869 0.0649 0.0242 -179.924 179.9797 3.1318 -0.0314 -176.8793 0.1062 -179.9983 -179.8879 0.0077 -0.0224 -179.9764 179.9716 0.0176 -0.0049 -179.986 179.944 -0.0372 0.0193 -179.3392 177.0211 -2.3374 179.8706 -0.0931 -0.028 -179.9918 -179.9779 0.0262 -0.0226 179.9816 179.9795 -0.0073 -0.0397 179.9736 -179.9867 0.0 -0.6384 179.3483 0.0231 -179.9854 179.9875 -0.021 0.0022 -179.9893 179.9981 0.0067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 68376 LenC2= 11802 LenP2D= 36483.</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= 262 RedAO= T EigKep= 5.63D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 14 out of a maximum of 180</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="99">0.00278 0.00426 0.00943 0.01159 0.01303 0.01653 0.01683 0.02010 0.02123 0.02145 0.02149 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02163 0.02169 0.02189 0.02300 0.02595 0.03033 0.04077 0.04588 0.07330 0.07417 0.07512 0.07574 0.14462 0.15713 0.15969 0.15977 0.15991 0.16000 0.16000 0.16001 0.16003 0.16012 0.16056 0.16067 0.16119 0.16521 0.18066 0.22012 0.22080 0.22445 0.22919 0.23336 0.23911 0.24261 0.24560 0.24762 0.24930 0.25003 0.25267 0.25739 0.26657 0.28755 0.32371 0.32766 0.33463 0.34116 0.34252 0.34284 0.34318 0.34383 0.34552 0.35147 0.35153 0.35161 0.35164 0.35230 0.35274 0.35613 0.36378 0.36941 0.38935 0.42235 0.42429 0.42524 0.42999 0.44476 0.45028 0.45577 0.45890 0.46278 0.46419 0.46473 0.46515 0.46562 0.46945 0.48263 0.50279 0.53756 0.67619</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.48423877D-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">0.00117212 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.44449 3.47649 3.45071 2.62339 2.78192 2.78299 2.67615 2.68142 1.93539 2.49257 2.62713 2.68817 2.68645 2.70706 2.70117 2.07800 2.09142 2.09260 2.08880 2.07902 2.09414 2.66411 2.07188 2.66589 2.06642 2.65262 2.65501 2.66085 2.06690 2.65995 2.06740 2.67277 2.06667 2.66894 2.06640 2.06706 2.14599 2.07682 2.02876 2.23019 1.99818 2.03918 2.23213 2.04308 2.07632 2.16378 2.06578 2.13995 2.07713 2.10582 2.18296 1.98826 1.92799 1.94398 1.91264 1.89142 1.89284 1.89388 1.90412 1.90726 1.94623 1.92298 1.90118 1.88208 2.10810 2.09195 2.08313 2.10014 2.09576 2.08714 2.05711 2.06663 2.15940 2.06058 2.05466 2.16783 2.07831 2.10116 2.10370 2.08607 2.09665 2.10038 2.08239 2.08426 2.11653 2.08416 2.08942 2.10960 2.07704 2.09348 2.11266 2.08957 2.09714 2.09648 0.48352 -2.65510 -2.93584 0.20873 0.02659 -2.07635 2.11104 -2.84432 1.33593 -0.75986 2.60244 0.49898 -1.58003 -0.79857 -2.90202 1.30215 0.83213 -2.31259 -2.50635 0.63211 -3.00379 0.16553 0.33866 -2.77520 -2.94534 0.19944 1.96997 -1.29798 -3.11503 0.02674 -0.00014 -3.14156 3.12238 -0.00098 0.00869 -3.11467 -0.13184 3.02003 3.12282 -0.00850 0.11888 -3.00646 -3.14159 0.01626 -0.00996 3.13800 3.13146 -0.00377 -0.00698 -3.13493 3.11647 -0.01148 -3.13416 0.00640 -0.00289 3.13767 -3.13768 0.00401 -0.01228 3.12941 -3.13193 0.01181 0.00329 -3.13616 3.14034 -0.00340 -0.01492 3.12452 0.00769 -3.13331 -3.13286 0.00932 -0.00051 3.14050 3.14099 -0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00000 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 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 0.00001 0.00001 0.00001 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 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="170">0.00004 0.00014 0.00001 -0.00010 -0.00007 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00008 -0.00004 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00001 -0.00014 0.00003 0.00013 0.00014 -0.00002 -0.00007 0.00008 0.00004 -0.00006 0.00001 -0.00004 0.00009 -0.00006 0.00003 0.00003 -0.00008 0.00001 -0.00002 0.00002 -0.00004 0.00006 0.00003 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00008 -0.00007 -0.00002 -0.00003 0.00005 0.00006 -0.00010 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00094 -0.00091 -0.00032 -0.00030 0.00103 0.00098 0.00098 0.00044 0.00038 0.00039 0.00018 0.00016 0.00017 0.00076 0.00074 0.00076 0.00030 0.00027 0.00047 0.00044 0.00070 0.00093 0.00054 0.00076 -0.00099 -0.00096 0.00086 0.00069 0.00016 0.00019 -0.00006 -0.00003 -0.00017 -0.00016 0.00006 0.00007 -0.00030 -0.00015 -0.00016 -0.00001 0.00003 0.00015 -0.00013 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 0.00005 -0.00002 0.00004 0.00012 0.00012 -0.00003 -0.00003 0.00017 0.00010 0.00006 -0.00001 0.00002 0.00002 0.00008 0.00008 -0.00003 -0.00003 -0.00009 -0.00009 0.00008 0.00003 0.00008 0.00003 -0.00009 -0.00004 -0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00001 0.00007 -0.00006 0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00010 0.00005 0.00002 0.00010 0.00002 0.00007 -0.00009 0.00008 -0.00009 0.00001 0.00006 -0.00005 0.00000 -0.00004 0.00010 0.00002 -0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00006 -0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00010 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00032 -0.00038 0.00001 -0.00005 0.00150 0.00151 0.00145 0.00118 0.00120 0.00113 0.00055 0.00055 0.00059 0.00086 0.00086 0.00091 0.00011 0.00016 -0.00008 -0.00002 0.00047 0.00027 0.00067 0.00046 -0.00015 -0.00021 -0.00003 0.00012 -0.00007 -0.00006 0.00013 0.00013 0.00021 0.00014 0.00001 -0.00006 0.00001 -0.00015 -0.00013 -0.00028 0.00013 0.00009 0.00028 0.00024 -0.00015 -0.00001 -0.00016 -0.00001 -0.00012 -0.00005 -0.00005 0.00002 0.00007 0.00001 0.00022 0.00016 -0.00018 -0.00009 -0.00014 -0.00005 0.00008 0.00004 -0.00006 -0.00010 0.00005 0.00009 -0.00002 0.00002 -0.00010 0.00001 -0.00003 0.00007 0.00006 -0.00005 -0.00003 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00004 0.00021 -0.00005 -0.00007 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00013 -0.00004 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00001 0.00006 -0.00024 0.00008 0.00015 0.00024 0.00000 0.00001 -0.00001 0.00012 -0.00014 0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00013 -0.00006 -0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00008 -0.00007 -0.00011 0.00007 0.00004 0.00005 -0.00010 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00126 -0.00129 -0.00032 -0.00034 0.00253 0.00249 0.00243 0.00162 0.00158 0.00152 0.00072 0.00071 0.00077 0.00162 0.00161 0.00167 0.00041 0.00044 0.00039 0.00042 0.00117 0.00120 0.00120 0.00123 -0.00114 -0.00116 0.00082 0.00081 0.00009 0.00012 0.00007 0.00010 0.00004 -0.00001 0.00006 0.00001 -0.00029 -0.00029 -0.00029 -0.00029 0.00017 0.00024 0.00016 0.00023 -0.00013 -0.00004 -0.00016 -0.00008 -0.00013 0.00000 -0.00007 0.00006 0.00019 0.00013 0.00019 0.00013 -0.00001 0.00001 -0.00008 -0.00006 0.00010 0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00010 -0.00007 -0.00002 0.00004 0.00005 0.00010 -0.00004 -0.00009 -0.00006 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.44454 3.47670 3.45066 2.62332 2.78190 2.78299 2.67618 2.68141 1.93537 2.49255 2.62700 2.68813 2.68646 2.70710 2.70117 2.07801 2.09144 2.09257 2.08879 2.07903 2.09414 2.66415 2.07188 2.66588 2.06644 2.65260 2.65502 2.66084 2.06691 2.65999 2.06740 2.67280 2.06667 2.66895 2.06641 2.06706 2.14615 2.07681 2.02883 2.22996 1.99826 2.03933 2.23237 2.04308 2.07633 2.16377 2.06590 2.13981 2.07715 2.10584 2.18300 1.98820 1.92798 1.94411 1.91258 1.89139 1.89279 1.89389 1.90413 1.90728 1.94620 1.92297 1.90122 1.88203 2.10810 2.09198 2.08311 2.10013 2.09584 2.08707 2.05700 2.06670 2.15944 2.06064 2.05456 2.16788 2.07832 2.10114 2.10371 2.08608 2.09665 2.10037 2.08241 2.08426 2.11651 2.08416 2.08942 2.10960 2.07703 2.09348 2.11267 2.08955 2.09717 2.09647 0.48226 -2.65639 -2.93615 0.20838 0.02912 -2.07386 2.11347 -2.84270 1.33751 -0.75834 2.60316 0.49969 -1.57926 -0.79695 -2.90042 1.30381 0.83254 -2.31215 -2.50596 0.63253 -3.00261 0.16673 0.33987 -2.77398 -2.94648 0.19828 1.97080 -1.29717 -3.11494 0.02686 -0.00007 -3.14146 3.12243 -0.00099 0.00875 -3.11467 -0.13213 3.01973 3.12253 -0.00879 0.11905 -3.00622 -3.14143 0.01649 -0.01009 3.13796 3.13130 -0.00384 -0.00711 -3.13493 3.11640 -0.01142 -3.13397 0.00653 -0.00270 3.13779 -3.13768 0.00402 -0.01236 3.12935 -3.13183 0.01188 0.00330 -3.13618 3.14037 -0.00333 -0.01502 3.12446 0.00768 -3.13328 -3.13281 0.00942 -0.00054 3.14041 3.14093 -0.00130</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">0.000052 0.000010 0.004559 0.001172</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.097966e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">14 15 18 7 10 11 7 8 22 7 9 12 13 14 15 23 24 25 26 27 28 16 29 17 30 19 20 18 31 18 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8227 1.8397 1.826 1.3882 1.4721 1.4727 1.4162 1.4189 1.0242 1.319 1.3902 1.4225 1.4216 1.4325 1.4294 1.0996 1.1067 1.1074 1.1053 1.1002 1.1082 1.4098 1.0964 1.4107 1.0935 1.4037 1.405 1.4081 1.0938 1.4076 1.094 1.4144 1.0936 1.4123 1.0935 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 7 10 7 7 8 7 4 4 5 5 5 12 6 6 14 4 4 4 23 23 24 4 4 4 26 26 27 8 8 16 8 8 17 1 1 9 2 2 9 12 12 18 13 13 18 3 3 16 14 14 21 15 15 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 4 4 5 5 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 11 11 8 22 22 9 5 6 6 12 13 13 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 9 19 19 9 20 20 18 31 31 18 32 32 16 17 17 21 33 33 21 34 34 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">122.9563 118.9929 116.2395 127.7805 114.4871 116.8364 127.8919 117.0597 118.9644 123.9756 118.3604 122.6101 119.0109 120.6545 125.0745 113.9188 110.4658 111.3818 109.5863 108.3704 108.4517 108.5113 109.0979 109.2781 111.5108 110.1786 108.9295 107.8353 120.7855 119.86 119.3545 120.3293 120.0782 119.5843 117.8639 118.4093 123.7243 118.0628 117.7232 124.2078 119.0783 120.3875 120.5332 119.5231 120.1291 120.3431 119.3124 119.4191 121.2684 119.4138 119.7148 120.8713 119.0056 119.9477 121.0467 119.7233 120.1575 120.1192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 22 22 7 7 22 22 9 9 7 7 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 8 8 29 29 8 8 30 30 1 1 9 9 2 2 9 9 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 7 7 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 6 5 6 23 24 25 23 24 25 26 27 28 26 27 28 4 6 4 6 12 13 12 13 4 5 14 15 16 29 16 29 17 30 17 30 1 19 1 19 2 20 2 20 18 31 18 31 18 32 18 32 21 33 21 33 21 34 21 34 3 17 3 17 3 16 3 16 20 35 20 35 19 35 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">27.7035 -152.1263 -168.2111 11.9591 1.5233 -118.9659 120.9538 -162.9673 76.5434 -43.5368 149.1088 28.5896 -90.5291 -45.7545 -166.2737 74.6076 47.6777 -132.5018 -143.6033 36.2172 -172.1044 9.484 19.4041 -159.0075 -168.7555 11.4272 112.8711 -74.3685 -178.4782 1.5318 -0.0082 -179.9982 178.8994 -0.056 0.4978 -178.4577 -7.5539 173.0348 178.9243 -0.487 6.8114 -172.2575 -179.9996 0.9315 -0.5706 179.7942 179.4194 -0.2157 -0.4001 -179.6184 178.5606 -0.6578 -179.5741 0.3668 -0.1659 179.775 -179.7756 0.23 -0.7038 179.3018 -179.4462 0.6767 0.1884 -179.6887 179.9285 -0.1946 -0.8549 179.0221 0.4407 -179.5256 -179.4995 0.5342 -0.029 179.9374 179.9653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5042"
                                 y3="0.8263"
                                 z3="-2.6257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.1853"
                                 y3="-1.2416"
                                 z3="2.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.8711"
                                 y3="1.6151"
                                 z3="-0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.4589"
                                 y3="-2.3741"
                                 z3="-0.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.3129"
                                 y3="-0.2252"
                                 z3="0.6843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.5937"
                                 y3="-1.2255"
                                 z3="-0.4252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3500"
                                 y3="-1.2451"
                                 z3="0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.6377" y3="0.2130" z3="0.4735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4188"
                                 y3="-0.1042"
                                 z3="-0.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5367"
                                 y3="-2.7955"
                                 z3="0.6560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1952"
                                 y3="-3.2554"
                                 z3="-1.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2866"
                                 y3="0.9647"
                                 z3="1.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2971"
                                 y3="-0.1060"
                                 z3="-0.7132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4545"
                                 y3="0.9094"
                                 z3="-1.1858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2001"
                                 y3="-0.0077"
                                 z3="0.9214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5961"
                                 y3="1.3983"
                                 z3="1.2444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6064"
                                 y3="0.3276"
                                 z3="-0.9215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2559"
                                 y3="1.0798"
                                 z3="0.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.2731"
                                 y3="2.0221"
                                 z3="-0.9915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0191"
                                 y3="1.1046"
                                 z3="1.1156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0556"
                                 y3="2.1195"
                                 z3="0.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2479"
                                 y3="0.4474"
                                 z3="1.2003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5049"
                                 y3="-2.2957"
                                 z3="1.6290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.5175"
                                 y3="-2.6478"
                                 z3="0.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4367"
                                 y3="-3.8671"
                                 z3="0.8659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0894"
                                 y3="-3.8247"
                                 z3="-1.6474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.1081"
                                 y3="-2.6768"
                                 z3="-2.2513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6023"
                                 y3="-3.9618"
                                 z3="-1.1216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.7826"
                                 y3="1.2181"
                                 z3="2.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8134"
                                 y3="-0.6460"
                                 z3="-1.5215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0899"
                                 y3="1.9833"
                                 z3="2.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.1048"
                                 y3="0.0811"
                                 z3="-1.8555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3133"
                                 y3="2.8215"
                                 z3="-1.7270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6351"
                                 y3="1.1961"
                                 z3="2.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.6932"
                                 y3="2.9856"
                                 z3="0.3106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 Cl 3 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.5395999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.451600 0.000000 7.804051 9.777864 0.000000 4.450128 4.490489 6.723615 0.000000 3.919643 3.919287 5.921281 2.342505 0.000000 3.009999 3.010483 7.990190 2.359657 2.422130 0.000000 3.542492 3.542642 6.850193 1.409933 1.392691 1.316508 0.000000 4.455638 5.302972 4.510058 2.930365 1.411223 3.649505 2.509077 0.000000 2.728651 2.729010 8.466363 3.665196 2.882934 1.405888 2.374227 4.129116 0.000000 5.756220 5.185061 6.242793 1.461555 2.846916 3.665146 2.527004 3.015722 4.865455 0.000000 4.595541 5.267891 7.570540 1.461520 3.664148 2.866678 2.497761 4.185445 4.250878 2.474982 0.000000 5.569653 5.938736 4.000137 4.164309 2.429297 4.835231 3.731883 1.394477 5.109937 3.916103 5.492109 0.000000 4.356228 6.279383 3.999931 2.958092 2.429869 4.058885 2.970199 1.394570 4.740672 3.112286 3.843338 2.415940 0.000000 1.727220 4.019460 8.413455 4.491109 3.527477 2.424312 3.239046 4.470386 1.394182 5.748755 4.939766 5.426022 4.881812 0.000000 4.019148 1.727334 9.283145 4.508805 3.527703 2.424230 3.239136 4.863500 1.394139 5.502685 5.228493 5.597455 5.735921 2.416047 0.000000 6.427902 7.330820 2.703287 5.125103 3.705249 6.050282 4.908427 2.415482 6.372443 4.709066 6.330141 1.395029 2.789716 6.538704 6.947625 0.000000 5.410289 7.609326 2.703269 4.204152 3.705580 5.449722 4.357399 2.415562 6.080195 4.065208 4.967644 2.789918 1.394871 6.094494 7.059543 2.416118 0.000000 6.359406 8.065757 1.720891 5.141316 4.200390 6.305960 5.159661 2.789167 6.784955 4.771826 6.109629 2.416132 2.415956 6.826716 7.584266 1.394900 1.394955 0.000000 2.688783 4.517060 9.187445 5.815851 4.551709 3.699728 4.496033 5.434614 2.414970 7.004120 6.326626 6.164535 5.969371 1.394977 2.790090 7.250813 7.085461 7.659893 0.000000 4.516580 2.688696 9.990316 5.829456 4.551990 3.699459 4.496040 5.762519 2.414673 6.803597 6.554393 6.316243 6.686138 2.789717 1.394878 7.621950 7.931063 8.342423 2.416235 0.000000 3.992202 3.992350 9.945981 6.381997 4.985694 4.194222 5.007539 6.012253 2.788335 7.461759 7.021727 6.574929 6.787542 2.415965 2.416156 7.761849 7.942611 8.376895 1.394956 1.395011 0.000000 4.044766 3.513626 6.384779 3.244287 1.016437 2.692958 2.073908 2.034372 2.657168 3.741318 4.530546 2.599018 3.231835 3.282682 3.000064 3.960113 4.401365 4.689389 4.054072 3.828973 4.287002 0.000000 6.074869 4.833239 6.140182 2.140350 2.569103 3.868642 2.679220 2.765211 4.863230 1.094322 3.412439 3.357442 3.302767 5.820018 5.279457 4.262238 4.219367 4.629463 6.952676 6.506934 7.250756 3.283396 0.000000 6.016767 6.184074 5.438281 2.121172 3.311853 4.394306 3.197799 3.005931 5.569305 1.093631 2.867043 3.831974 2.708264 6.267527 6.339424 4.316818 3.359457 4.115344 7.533094 7.593062 8.119981 4.270565 1.790204 0.000000 6.547379 5.463912 7.131179 2.097825 3.815670 4.222359 3.287315 4.103851 5.497594 1.096533 2.631632 4.940923 4.168899 6.493525 6.033072 5.703570 5.049545 5.750946 7.766262 7.385520 8.155009 4.643771 1.748219 1.761966 0.000000 5.414391 6.262186 7.385946 2.119397 4.358460 3.930476 3.385302 4.593677 5.306682 2.562222 1.095135 5.829324 4.019950 5.931611 6.290313 6.475012 4.909564 6.081709 7.324389 7.617673 8.066495 5.305526 3.639406 2.611533 2.537537 0.000000 3.789588 5.543070 7.640727 2.114646 3.847770 2.765487 2.684052 4.338582 4.005807 3.342432 1.095095 5.719549 3.841842 4.416074 5.172097 6.522841 4.959062 6.203760 5.803790 6.397728 6.663164 4.657651 4.219447 3.588937 3.676977 1.765326 0.000000 5.099181 4.964366 8.593998 2.104753 4.249829 2.992521 2.952257 4.999090 4.356275 3.015864 1.094490 6.264354 4.841539 5.211848 5.153380 7.207995 6.012666 7.099991 6.554171 6.507534 7.109707 4.995785 3.844734 3.632351 2.848973 1.776826 1.780921 0.000000 6.002634 5.549190 4.851502 4.638170 2.669202 5.024921 4.032281 2.161673 5.120309 4.375824 6.051947 1.087118 3.405433 5.547619 5.335040 2.148240 3.876987 3.396936 6.130715 5.939349 6.311660 2.472418 3.604250 4.501782 5.317599 6.491903 6.341183 6.692752 0.000000 3.793863 6.218997 4.829588 2.543956 2.700764 3.625745 2.715287 2.179169 4.458150 3.072201 3.074048 3.415106 1.085778 4.554880 5.613410 3.873937 2.126675 3.381881 5.768201 6.636034 6.702082 3.585063 3.569640 2.729535 4.027042 3.262539 2.889450 4.121900 4.325687 0.000000 7.360633 7.958738 2.866631 6.102967 4.573499 6.968476 5.845971 3.395123 7.194595 5.586200 7.354903 2.146411 3.876646 7.364414 7.635873 1.087007 3.406554 2.163417 7.953674 8.206028 8.355585 4.673438 5.014171 5.218701 6.526072 7.493804 7.586201 8.197934 2.458231 4.960875 0.000000 5.710465 8.413091 2.866178 4.684134 4.574157 6.018793 5.006956 3.395323 6.725812 4.601912 5.162421 3.876785 2.146540 6.645224 7.815409 3.406343 1.086978 2.163197 7.677720 8.710496 8.649059 5.330862 4.954836 3.764598 5.487537 4.938746 5.050861 6.248235 4.963879 2.427086 4.313684 0.000000 2.839248 5.603783 9.388373 6.591263 5.314704 4.585839 5.321843 6.013225 3.406355 7.794349 7.025954 6.701926 6.408950 2.164847 3.877010 7.654706 7.399366 7.969341 1.087022 3.395037 2.145126 4.858201 7.788679 8.222330 8.603662 7.972583 6.385883 7.330020 6.739535 6.192644 8.337910 7.909141 0.000000 5.603429 2.838931 10.743536 6.612716 5.315218 4.585673 5.322024 6.531861 3.406173 7.473177 7.386878 6.947706 7.559677 3.876760 2.164771 8.268896 8.789253 9.102921 3.395073 1.087146 2.145168 4.523091 7.073537 8.319641 7.987752 8.445755 7.322817 7.256285 6.428690 7.577907 8.760445 9.620066 4.281308 0.000000 4.842949 4.842888 10.665037 7.454533 5.959021 5.280309 6.070826 6.913331 3.874422 8.506002 8.104260 7.355650 7.711709 3.400235 3.400334 8.491407 8.801500 9.153282 2.154177 2.154204 1.086087 5.195644 8.249046 9.151103 9.211055 9.146169 7.723293 8.188591 7.024949 7.673393 9.003121 9.514879 2.466347 2.466261 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3764542 0.1308491 0.1230531</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-13.98137 -10.01371 -9.96069 -9.95965 -9.95953 -9.95932 -9.95373 -9.92600 -9.92157 -9.92063 -9.91943 -9.91924 -9.91430 -9.91430 -9.91379 -9.91093 -9.18957 -9.18928 -9.18906 -7.01505 -7.01477 -7.01434 -7.00155 -7.00132 -7.00090 -7.00074 -7.00041 -7.00034 -0.92679 -0.86121 -0.85115 -0.83104 -0.81590 -0.80971 -0.77079 -0.76015 -0.70201 -0.69413 -0.66939 -0.66605 -0.65677 -0.63382 -0.58211 -0.56891 -0.55882 -0.55440 -0.52689 -0.50501 -0.49965 -0.46472 -0.45004 -0.44686 -0.44217 -0.42886 -0.42224 -0.41266 -0.40626 -0.40520 -0.39839 -0.39400 -0.38004 -0.37636 -0.36231 -0.35873 -0.35038 -0.34608 -0.34513 -0.33830 -0.33423 -0.32923 -0.32429 -0.29918 -0.28273 -0.27990 -0.27332 -0.26977 -0.26557 -0.25049 -0.24565 -0.21709 -0.19666 -0.18983 -0.18347</array>
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                        <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>
                     </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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="262">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="262">0.74381 1.22405 0.97448 1.00951 1.08975 0.91848 1.79680 1.80354 1.78843 0.22764 0.22694 0.22816 0.84926 0.93716 0.74499 0.83429 0.94676 0.65048 0.74381 1.22404 0.97450 1.00949 1.09051 0.91506 1.80289 1.79319 1.79268 0.22730 0.22770 0.22776 0.92528 0.80628 0.79978 0.95579 0.73624 0.73312 0.74381 1.22406 0.97424 1.01004 1.08651 0.92234 1.78541 1.80081 1.80290 0.22818 0.22754 0.22705 0.70905 0.89827 0.92834 0.57363 0.92058 0.94479 1.15907 0.83126 0.80832 0.68935 1.06522 1.01541 1.01961 0.19727 0.18526 0.17294 1.15902 0.83117 0.81318 0.73886 0.98119 1.04073 1.13422 0.11863 0.25017 0.38158 1.15950 0.83059 0.85373 0.77717 0.93600 1.05060 1.00804 -0.00826 0.16044 0.31215 1.17438 0.81441 0.77142 0.23357 0.88358 0.82989 0.82554 0.01707 0.10906 0.20529 1.17434 0.81401 0.76686 0.28376 0.82408 0.84722 0.92841 -0.06616 0.11847 -0.16923 1.17428 0.81388 0.75799 0.29995 0.87409 0.84631 0.89918 0.03369 -0.03982 -0.19422 1.17422 0.81437 0.73326 0.70132 0.86343 0.94313 0.89740 0.14067 0.20860 0.18480 1.17423 0.81439 0.73652 0.68874 0.95941 0.89587 0.84816 0.18879 0.17866 0.14725 1.17429 0.81408 0.74773 0.53549 0.90653 0.84074 0.90518 0.14136 0.19652 0.17405 1.17430 0.81400 0.75329 0.49938 0.91226 0.83408 0.90276 0.06908 0.22162 0.14765 1.17430 0.81385 0.74101 0.68320 0.85449 0.93953 0.82210 0.16295 0.12844 0.02644 1.17430 0.81386 0.74076 0.68304 0.90737 0.85849 0.85209 0.18116 0.08248 0.07252 1.17435 0.81407 0.75329 0.50461 0.90703 0.82535 0.89957 0.02825 0.21006 0.05986 1.17435 0.81404 0.75270 0.51369 0.91121 0.80939 0.91128 0.05045 0.14123 0.12657 1.17433 0.81401 0.74973 0.62136 0.80166 0.86844 0.94204 -0.03015 0.18142 0.07536 1.17435 0.81405 0.75316 0.50181 0.83189 0.89425 0.90715 0.10881 0.11904 0.13733 1.17435 0.81406 0.75289 0.49835 0.84101 0.87826 0.91427 0.16732 0.02803 0.17028 1.17435 0.81417 0.75303 0.51414 0.84853 0.90346 0.88220 0.18416 0.13695 0.01776 0.49636 0.18298 0.51335 0.22888 0.51693 0.23793 0.51686 0.24348 0.51594 0.26380 0.51250 0.23798 0.51458 0.23347 0.51764 0.23370 0.51675 0.20708 0.51582 0.22972 0.51615 0.22848 0.51587 0.22841 0.51583 0.22794 0.51849 0.24295</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7665 0.0596 1.3514</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5548</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.4127 -134.6301 -138.2546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.0642 -1.9988 5.7952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3136 7.4691 3.8445 -16.0642 -1.9988 5.7952</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-114.6560 -29.7585 20.3730 -19.1066 18.7164 15.8912 8.0887 1.0112 1.8274 8.9718</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8549.5606 -2044.4819 -1521.6227 -454.5252 13.5435 -312.7477 85.2227 70.6639 106.8406 -1668.8023 -1565.1373 -586.4156 84.3487 59.3315 -69.9066</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="-2.040511"
                                 y3="0.22276"
                                 z3="-2.982776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.37998"
                                 y3="-0.451186"
                                 z3="2.568555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.958649"
                                 y3="2.054144"
                                 z3="0.11945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.464921"
                                 y3="-2.439528"
                                 z3="-0.416891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.463298"
                                 y3="-0.409448"
                                 z3="0.848092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.490363"
                                 y3="-1.169474"
                                 z3="-0.351328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.233595"
                                 y3="-1.321806"
                                 z3="0.018968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.758123"
                                 y3="0.134579"
                                 z3="0.645912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.291123"
                                 y3="-0.041727"
                                 z3="-0.21105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.579781"
                                 y3="-3.032537"
                                 z3="0.339807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.117295"
                                 y3="-3.275137"
                                 z3="-1.480667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.338517"
                                 y3="0.904365"
                                 z3="1.691921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.478327"
                                 y3="-0.03256"
                                 z3="-0.568311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.730963"
                                 y3="0.689459"
                                 z3="-1.361704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.866702"
                                 y3="0.409373"
                                 z3="1.017115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.608632"
                                 y3="1.495323"
                                 z3="1.533568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.753914"
                                 y3="0.54901"
                                 z3="-0.725807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.306499"
                                 y3="1.304275"
                                 z3="0.325629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.651009"
                                 y3="1.748213"
                                 z3="-1.307462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.796769"
                                 y3="1.457826"
                                 z3="1.115434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.193198"
                                 y3="2.134044"
                                 z3="-0.059423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.107422"
                                 y3="0.016519"
                                 z3="1.584126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.741394"
                                 y3="-2.484385"
                                 z3="1.279271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.520203"
                                 y3="-3.010212"
                                 z3="-0.243258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.343085"
                                 y3="-4.086138"
                                 z3="0.585039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.699063"
                                 y3="-3.724651"
                                 z3="-2.075041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.756004"
                                 y3="-2.651564"
                                 z3="-2.123769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.745882"
                                 y3="-4.086149"
                                 z3="-1.062116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.79529"
                                 y3="1.042223"
                                 z3="2.634245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.037973"
                                 y3="-0.599635"
                                 z3="-1.393089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.047302"
                                 y3="2.08872"
                                 z3="2.340879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.302616"
                                 y3="0.423532"
                                 z3="-1.663922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.938584"
                                 y3="2.264183"
                                 z3="-2.227847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.201728"
                                 y3="1.738558"
                                 z3="2.091614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.916959"
                                 y3="2.952331"
                                 z3="-0.004064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 Cl 3 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.5395999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.602384 0.000000 8.772932 9.044751 0.000000 4.466400 4.578193 7.117711 0.000000 4.619989 3.323546 6.066225 2.391948 0.000000 3.027457 3.135772 8.130260 2.332482 2.415169 0.000000 3.828981 3.444609 7.053441 1.388237 1.416158 1.319011 0.000000 5.254025 4.600388 4.648259 3.070497 1.418949 3.639740 2.545792 0.000000 2.795572 2.811006 8.518254 3.658907 2.973859 1.390219 2.434118 4.142689 0.000000 5.894322 5.225934 6.715457 1.472130 2.895770 3.657110 2.513538 3.186868 4.922630 0.000000 4.265017 5.430528 8.238853 1.472697 3.737965 2.755819 2.465347 4.434602 4.097852 2.500610 0.000000 6.441526 4.987004 4.110963 4.374822 2.440204 4.809989 3.790826 1.422519 5.094110 4.231203 5.793493 0.000000 5.129788 5.798130 4.115822 3.141692 2.491703 4.134024 3.059669 1.421607 4.782821 3.260663 4.252523 2.450719 0.000000 1.822747 4.107456 8.919952 4.571313 4.036595 2.452668 3.491172 4.948768 1.432514 5.943981 4.750098 5.922029 5.318597 0.000000 4.088587 1.839680 9.022078 4.612193 3.433356 2.501940 3.305530 4.647829 1.429396 5.663629 5.231995 5.272066 5.592692 2.399095 0.000000 7.343677 6.381501 2.799035 5.400950 3.740475 6.054232 4.999294 2.462506 6.341398 5.103216 6.762058 1.409787 2.833710 7.015873 6.586042 0.000000 6.227015 7.034050 2.800133 4.454691 3.771466 5.531353 4.467088 2.456939 6.095607 4.323178 5.493648 2.824011 1.410728 6.517493 6.847615 2.453853 0.000000 7.238767 7.267830 1.826038 5.415267 4.240284 6.338873 5.253836 2.822231 6.754877 5.122804 6.618434 2.428916 2.434845 7.262985 7.261804 1.408060 1.407584 0.000000 2.779818 4.634261 9.719836 5.938954 5.121468 3.754395 4.781543 5.973123 2.501059 7.275317 6.144199 6.751503 6.425438 1.403705 2.794869 7.799858 7.523915 8.135478 0.000000 4.626570 2.786248 9.824244 5.974897 4.659008 3.791253 4.650247 5.729595 2.505033 7.047854 6.532932 6.187114 6.665813 2.804022 1.404972 7.417291 7.824891 8.143114 2.444584 0.000000 4.102811 4.108217 10.153738 6.537845 5.382926 4.278289 5.256186 6.317720 2.893935 7.757592 6.920416 6.873327 7.032950 2.433288 2.427554 7.988375 8.130990 8.548779 1.414367 1.412344 0.000000 4.963462 2.520390 6.564634 3.219288 1.024165 2.658023 2.063189 2.091517 2.827473 3.700232 4.497560 2.604324 3.364742 4.001715 2.844197 3.999809 4.530922 4.767056 4.890507 3.988523 4.886587 0.000000 6.308445 4.773036 6.303068 2.123291 2.474835 3.851246 2.615442 2.694512 4.944576 1.099628 3.420128 3.465611 3.157226 6.086872 5.447670 4.403330 4.155967 4.673664 7.326942 6.799935 7.638152 3.124992 0.000000 6.225526 6.202152 6.132060 2.140097 3.490828 4.414141 3.240815 3.355756 5.653477 1.106733 2.925366 4.370565 2.995634 6.520217 6.503910 4.964033 3.797757 4.704177 7.865049 7.855797 8.459723 4.405093 1.789171 0.000000 6.537937 5.568521 7.695666 2.118103 3.789627 4.172786 3.232320 4.241511 5.495315 1.107357 2.656610 5.207801 4.364687 6.572214 6.174027 6.097960 5.386559 6.156758 7.909627 7.578585 8.352031 4.464744 1.790593 1.797026 0.000000 4.889918 6.462124 8.116249 2.110882 4.426157 3.780701 3.320902 4.839302 5.097019 2.661987 1.105343 6.189151 4.366640 5.635450 6.274254 6.981101 5.423719 6.638290 7.033104 7.566353 7.894380 5.294928 3.725066 2.680000 2.760699 0.000000 3.263370 5.431101 8.500723 2.109277 3.917364 2.424340 2.575362 4.664179 3.581387 3.416174 1.100169 6.064666 4.442919 3.955204 4.867189 7.044348 5.704151 6.875838 5.329676 6.051923 6.243226 4.613871 4.224409 3.794534 3.715080 1.808622 0.000000 4.892003 5.391197 9.167880 2.143296 4.316149 3.092970 3.012105 5.196340 4.412418 2.912765 1.108173 6.481008 5.202975 5.180418 5.388024 7.540039 6.468846 7.517250 6.522250 6.692182 7.181934 4.923628 3.772835 3.534895 2.660245 1.801267 1.784725 0.000000 6.850972 4.434801 4.968072 4.816836 2.659304 4.959916 4.067516 2.186017 5.096021 4.681299 6.263392 1.096392 3.446457 6.048059 4.974915 2.169100 3.920385 3.421191 6.760004 5.809530 6.656570 2.403151 3.778336 5.022724 5.541104 6.789858 6.541549 6.813285 0.000000 4.453928 5.935905 4.970113 2.610108 2.745664 3.722787 2.770462 2.185158 4.522118 3.021900 3.436736 3.445233 1.093501 4.940192 5.557249 3.926976 2.170047 3.424190 6.155018 6.676080 6.933914 3.721045 3.283557 2.713952 4.068361 3.467486 3.542684 4.473831 4.355918 0.000000 8.299673 6.914688 2.930732 6.398733 4.616746 6.966314 5.945506 3.454261 7.157289 6.026626 7.792242 2.178025 3.927454 7.849326 7.237127 1.093756 3.444030 2.178019 8.525862 7.964244 8.583085 4.704086 5.230441 5.916832 6.965963 8.031583 8.091670 8.525491 2.500555 5.020675 0.000000 6.481894 7.958397 2.929464 4.947737 4.663093 6.149730 5.143495 3.448662 6.767917 4.834581 5.766224 3.917980 2.176331 7.045089 7.654233 3.443007 1.094019 2.175785 8.071059 8.625231 8.813576 5.492168 4.866028 4.121393 5.844124 5.510175 5.937787 6.796082 5.014350 2.499766 4.344706 0.000000 2.887907 5.727822 10.173944 6.692930 5.998855 4.615746 5.624449 6.726528 3.478335 8.068484 6.770863 7.524339 7.014686 2.165250 3.888320 8.467577 8.023245 8.684644 1.093633 3.442070 2.187196 5.853284 8.192125 8.571684 8.725533 7.576097 5.856979 7.202707 7.616458 6.679634 9.202087 8.463060 0.000000 5.719959 2.888117 10.354820 6.747341 5.284197 4.666488 5.422892 6.338977 3.481679 7.697923 7.387890 6.605333 7.405078 3.897327 2.168773 7.834047 8.523211 8.700415 3.443414 1.093494 2.187108 4.470604 7.335792 8.554928 8.181797 8.439515 6.993971 7.471017 6.061646 7.519586 8.260220 9.389207 4.359273 0.000000 4.959560 4.963725 10.913334 7.629365 6.401164 5.371353 6.340558 7.274540 3.987762 8.839939 7.999906 7.727384 7.994886 3.426712 3.422426 8.784810 9.026677 9.375338 2.179765 2.177533 1.093841 5.854314 8.691289 9.535225 9.437969 8.967204 7.294541 8.249701 7.460796 7.932020 9.306050 9.703119 2.525070 2.525206 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299401 0.1249071 0.1225780</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= 250 250 250 250 250 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 68376 LenC2= 11722 LenP2D= 35990.</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= 262 RedAO= T EigKep= 6.12D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 245 246 246 246 246 MxSgAt= 35 MxSgA2= 35.</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">-2122.75849124881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.82373040499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065239156178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.06284694636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239116541370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.02566270321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037184243155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.12744962164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101786918438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14179093743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014341315781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14273439788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000943460456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14286918294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134785056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14287685791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007674971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296162504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084767136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296150984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296194101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296250031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296261104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296261600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296261647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296261655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.14296261649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-2123.14296262</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">2.116811263270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.065100032802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.796562924182e+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=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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=  34453 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">3.01564893e-01 2.34316717e-02 5.31669470e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 17 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023968972 -0.004399524 -0.032498619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003035903 -0.030448892 0.027170566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044457394 0.014689219 -0.006820307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329905 0.012905726 -0.000360110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006687190 0.014829276 0.014311583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997139 -0.007602268 0.003647304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011500472 -0.026879525 -0.011762260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013892961 -0.012900728 -0.003863129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031336323 -0.028421412 -0.007547619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002954861 -0.004390347 0.002937801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008332700 0.001646000 0.001396033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162590 0.005531363 0.009290012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009144565 0.000502648 -0.016450986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025250162 0.019980266 0.016706595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014862552 0.029876742 -0.008865243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938213 0.007111616 0.008545940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957304 -0.003555629 -0.007575924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025693016 -0.009213507 0.005103578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002802325 0.010293527 -0.008574263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009316669 0.003153306 0.009504531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004639677 0.006570522 0.001492450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009176088 -0.000987551 0.003556073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791858 0.006189432 0.000946699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009500340 0.003252386 -0.001469427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002232670 -0.007998703 0.000337994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007149316 -0.001491013 0.002115893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004916577 0.003399311 -0.002909952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006808611 -0.006411776 -0.002283298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052065 0.000347727 0.005150107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005160539 -0.003220445 -0.000380033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003764206 0.002945719 0.002651358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670800 -0.000012302 -0.004158728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584540 0.002506327 -0.005088238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049252 -0.002131902 0.005016946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003218399 0.004334408 0.000726671</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044457394</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011844813</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17162056836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165950652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038938164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165876480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000741726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165980745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001042648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165983600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165986306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165986355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165986358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17165986367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-2123.17165986</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.115556910492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.979609316796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.754514126889e+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=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-100.715708 -100.702528 -100.701448 -14.041764 -14.040467 -13.990228 -10.023060 -9.972561 -9.969206 -9.969170 -9.968276 -9.965553 -9.937282 -9.926961 -9.926733 -9.926057 -9.925254 -9.923946 -9.923072 -9.920760 -9.920223 -9.194652 -9.181405 -9.180452 -7.020046 -7.007209 -7.007191 -7.006267 -7.006207 -6.993537 -6.992999 -6.992427 -6.992220 -0.928720 -0.856595 -0.850765 -0.809303 -0.800976 -0.790814 -0.757139 -0.751238 -0.698694 -0.696086 -0.671388 -0.669027 -0.658197 -0.639179 -0.579072 -0.573396 -0.560135 -0.548381 -0.522040 -0.506971 -0.502842 -0.469348 -0.447179 -0.443693 -0.439119 -0.429731 -0.421389 -0.411488 -0.406795 -0.404785 -0.393486 -0.391189 -0.376980 -0.371878 -0.364629 -0.361990 -0.347718 -0.346130 -0.344959 -0.338106 -0.330740 -0.328219 -0.314994 -0.300163 -0.283125 -0.280380 -0.270398 -0.268168 -0.263450 -0.257172 -0.244380 -0.223552 -0.205931 -0.197265 -0.186572 -0.057544 -0.054685 -0.050778 -0.042583 -0.041097 -0.015394 -0.010454 0.006427 0.063691 0.071276 0.082938 0.085387 0.088950 0.093592 0.100266 0.118680 0.120094 0.131626 0.132858 0.139434 0.142882 0.145708 0.150824 0.154719 0.159622 0.162340 0.179379 0.191774 0.195344 0.203685 0.214163 0.221223 0.227773 0.234611 0.240886 0.247680 0.252251 0.259840 0.265964 0.278320 0.282822 0.292046 0.292435 0.303005 0.305543 0.315543 0.322826 0.326961 0.333417 0.335609 0.344970 0.347261 0.352939 0.358940 0.360368 0.363752 0.367334 0.378697 0.380033 0.385548 0.388883 0.393214 0.402177 0.403873 0.412296 0.417383 0.420415 0.425367 0.439518 0.445469 0.449656 0.461198 0.477644 0.495940 0.500052 0.510818 0.516693 0.520048 0.529633 0.539298 0.548247 0.580115 0.595256 0.600510 0.607977 0.610273 0.623739 0.627963 0.641792 0.657868 0.671710 0.682153 0.686653 0.688890 0.704973 0.712667 0.722074 0.730174 0.736599 0.750448 0.759920 0.783868 0.789637 0.809149 0.846990 0.864625 0.867242 0.882669 0.894551 0.906278 0.920164 0.929943 0.931943 0.953983 0.959256 0.968112 1.009011 1.024889 1.028907 1.047969 1.055788 1.084105 1.091532 1.099667 1.118814 1.130439 1.134904 1.161062 1.166848 1.174569 1.196177 1.221165 1.234867 1.252926 1.270879 1.350687 1.402128 1.435789 1.457058 1.521348 1.534658 5.876551 5.883878 5.886156 5.899611 5.906873 5.911370 5.915535 5.930712 5.940475 8.801258 8.812416 8.863158 22.261880 22.286741 22.444236 22.510204 22.528551 22.544220 22.553936 22.560251 22.568110 22.611501 22.641168 22.647840 22.680810 22.758782 22.761893 31.498858 31.540429 31.586695 217.701882 217.713715 217.772867</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">137.016876 137.016912 137.016911 22.046920 22.044685 22.044826 15.959553 15.955572 15.955660 15.957105 15.955401 15.956670 15.957546 15.955076 15.957558 15.954989 15.954891 15.954840 15.954909 15.954603 15.956126 21.398263 21.398320 21.398105 20.479780 20.479206 20.496651 20.497903 20.479127 20.497592 20.497875 20.497606 20.497483 1.843708 1.902278 1.864940 1.919336 2.125989 2.541854 2.314645 2.420733 1.746673 1.742517 1.811569 2.099096 1.730236 1.669482 1.452290 1.721043 1.728750 1.790915 1.545835 1.464321 1.299873 1.393518 1.495530 1.389882 1.640416 1.276091 1.375695 1.563273 1.390476 1.626340 1.193684 1.747576 1.169935 1.153744 1.049857 1.169296 1.499728 1.370920 1.799218 1.562345 1.500395 1.390401 1.823081 1.561978 2.283145 1.903954 2.140893 2.379135 1.964357 1.929393 1.141190 1.708130 1.824151 1.740884 1.738221 1.561713 1.519471 1.575300 1.736106 2.594161 2.464925 2.164076 2.692346 1.629093 1.293712 1.712491 1.621254 1.536109 1.350313 1.371121 1.416678 1.081291 1.497397 1.313278 1.274118 1.245174 1.397361 1.480505 1.257790 1.201630 1.573142 1.667638 1.252512 1.371164 1.293285 1.132237 1.430435 1.789824 1.463518 1.241968 1.651080 1.783202 1.528528 1.396476 1.373305 1.528686 1.843599 1.492901 1.339230 1.472289 1.597454 1.435702 1.616627 1.523939 1.664042 1.794115 2.024696 1.741931 1.997166 1.626582 1.983124 1.848632 2.070860 1.908837 1.803313 2.096544 1.857179 1.846226 2.008719 1.895939 1.911410 1.904617 1.823347 2.040125 2.009256 1.976280 1.972674 2.481084 1.992785 2.844115 1.980477 2.685891 2.682831 2.477164 2.106486 2.568763 2.189828 2.310492 3.295055 3.013656 1.991039 2.853340 2.554538 2.350073 3.118677 2.546973 2.699504 2.779124 2.939775 2.730280 2.574597 2.347681 2.754826 2.676680 2.872529 2.648008 2.904309 2.602109 2.790531 2.608315 2.840940 2.919405 2.834589 2.905395 2.818104 3.031878 3.033523 3.010032 2.930575 2.869250 2.872288 2.976309 2.945428 3.092086 3.072523 2.762310 3.079966 3.143374 2.702185 2.679999 2.681256 2.912317 2.982895 3.208085 2.857136 2.868600 2.803090 2.751431 3.101405 2.803484 2.783162 3.206530 3.743047 3.111896 4.153493 4.189390 16.519509 16.517304 16.516447 16.579095 16.516971 16.580059 16.577737 16.513881 16.511068 34.856601 34.861259 34.892797 57.406832 57.408359 57.394945 57.406578 57.396470 57.402979 57.406667 57.406876 57.397033 57.392827 57.396389 57.393900 57.396934 57.382485 57.382277 80.070981 80.070772 80.070429 561.913203 561.927973 561.997403</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.115556910492D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5478.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T14:50:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.005479 0.014574 -0.007555 -0.143701 -0.448755 -0.079957 0.135779 0.478240 0.534677 -0.661221 -0.632017 -0.435966 -0.328401 -0.346304 -0.366057 -0.176446 -0.204899 -0.198198 -0.241836 -0.238820 -0.228748 0.320664 0.257766 0.245145 0.239654 0.220260 0.249520 0.251945 0.248660 0.276167 0.254459 0.255376 0.255721 0.256234 0.238560</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-13.99023 -10.02306 -9.97256 -9.96921 -9.96917 -9.96828 -9.96555 -9.93728 -9.92696 -9.92673 -9.92606 -9.92525 -9.92395 -9.92307 -9.92076 -9.92022 -9.19465 -9.18140 -9.18045 -7.02005 -7.00721 -7.00719 -7.00627 -7.00621 -6.99354 -6.99300 -6.99243 -6.99222 -0.92872 -0.85660 -0.85077 -0.80930 -0.80098 -0.79081 -0.75714 -0.75124 -0.69869 -0.69609 -0.67139 -0.66903 -0.65820 -0.63918 -0.57907 -0.57340 -0.56013 -0.54838 -0.52204 -0.50697 -0.50284 -0.46935 -0.44718 -0.44369 -0.43912 -0.42973 -0.42139 -0.41149 -0.40679 -0.40479 -0.39349 -0.39119 -0.37698 -0.37188 -0.36463 -0.36199 -0.34772 -0.34613 -0.34496 -0.33811 -0.33074 -0.32822 -0.31499 -0.30016 -0.28313 -0.28038 -0.27040 -0.26817 -0.26345 -0.25717 -0.24438 -0.22355 -0.20593 -0.19727 -0.18657</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05754 -0.05469 -0.05078 -0.04258 -0.04110 -0.01539 -0.01045 0.00643 0.06369 0.07128 0.08294 0.08539 0.08895 0.09359 0.10027 0.11868 0.12009 0.13163 0.13286 0.13943 0.14288 0.14571 0.15082 0.15472 0.15962 0.16234 0.17938 0.19177 0.19534 0.20368 0.21416 0.22122 0.22777 0.23461 0.24089 0.24768 0.25225 0.25984 0.26596 0.27832 0.28282 0.29205 0.29243 0.30301 0.30554 0.31554 0.32283 0.32696 0.33342 0.33561 0.34497 0.34726 0.35294 0.35894 0.36037 0.36375 0.36733 0.37870 0.38003 0.38555 0.38888 0.39321 0.40218 0.40387 0.41230 0.41738 0.42041 0.42537 0.43952 0.44547 0.44966 0.46120 0.47764 0.49594 0.50005 0.51082 0.51669 0.52005 0.52963 0.53930 0.54825 0.58011 0.59526 0.60051 0.60798 0.61027 0.62374 0.62796 0.64179 0.65787 0.67171 0.68215 0.68665 0.68889 0.70497 0.71267 0.72207 0.73017 0.73660 0.75045 0.75992 0.78387 0.78964 0.80915 0.84699 0.86462 0.86724 0.88267 0.89455 0.90628 0.92016 0.92994 0.93194 0.95398 0.95926 0.96811 1.00901 1.02489 1.02891 1.04797 1.05579 1.08410 1.09153 1.09967 1.11881 1.13044 1.13490 1.16106 1.16685 1.17457 1.19618 1.22116 1.23487 1.25293 1.27088 1.35069 1.40213 1.43579 1.45706 1.52135 1.53466 5.87655 5.88388 5.88616 5.89961 5.90687 5.91137 5.91553 5.93071 5.94048 8.80126 8.81242 8.86316 22.26188 22.28674 22.44424 22.51020 22.52855 22.54422 22.55394 22.56025 22.56811 22.61150 22.64117 22.64784 22.68081 22.75878 22.76189 31.49886 31.54043 31.58670 217.70188 217.71371 217.77287</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                                rows="262">0.74383 1.22402 0.97464 1.01014 1.08899 0.92676 1.79987 1.80171 1.78589 0.22786 0.22756 0.22868 0.88314 0.90810 0.70815 0.92210 0.94711 0.64484 0.74383 1.22402 0.97474 1.01001 1.08596 0.93466 1.80075 1.79875 1.78798 0.22767 0.22781 0.22858 0.89475 0.87029 0.73385 0.94643 0.89201 0.69100 0.74383 1.22403 0.97453 1.01048 1.08685 0.92829 1.78551 1.79919 1.80288 0.22876 0.22802 0.22741 0.70273 0.87343 0.92382 0.64278 0.91320 0.96905 1.15914 0.83116 0.81546 0.69767 1.04125 1.00262 1.04217 0.18185 0.16533 0.20046 1.15905 0.83117 0.81123 0.75654 0.99083 1.08448 1.06344 0.13942 0.32752 0.30550 1.15942 0.83068 0.85062 0.73113 0.94913 1.02188 1.04562 0.01620 0.15551 0.32478 1.17439 0.81441 0.77176 0.23398 0.87330 0.83706 0.82623 0.05334 0.06412 0.18369 1.17440 0.81410 0.76560 0.31695 0.81566 0.82694 0.92520 -0.05419 0.11259 -0.16996 1.17434 0.81400 0.76021 0.32082 0.86346 0.82488 0.90195 0.08582 0.05040 -0.29078 1.17425 0.81438 0.73286 0.70928 0.85051 0.92682 0.91160 0.13365 0.19227 0.19263 1.17426 0.81437 0.73535 0.70127 0.93516 0.90200 0.84950 0.16772 0.17999 0.15808 1.17433 0.81412 0.74675 0.55364 0.89244 0.83443 0.90154 0.15753 0.19395 0.16415 1.17433 0.81410 0.75090 0.51752 0.89173 0.84143 0.89741 0.07795 0.21352 0.14325 1.17449 0.81384 0.74359 0.71805 0.86416 0.90069 0.76869 0.16352 0.13250 -0.01337 1.17449 0.81384 0.74167 0.71388 0.88926 0.87204 0.77005 0.19977 0.12644 -0.01077 1.17439 0.81410 0.75444 0.51855 0.88697 0.82552 0.90169 0.03586 0.20560 0.06656 1.17439 0.81408 0.75345 0.53063 0.89410 0.80683 0.91331 0.07567 0.12907 0.11566 1.17447 0.81403 0.74652 0.64950 0.76321 0.84393 0.93365 0.00696 0.16493 0.02967 1.17438 0.81410 0.75437 0.51145 0.82557 0.85091 0.94108 0.12702 0.11721 0.11985 1.17438 0.81410 0.75406 0.51361 0.82923 0.84430 0.94543 0.14077 0.10639 0.13110 1.17438 0.81421 0.75269 0.52992 0.84893 0.86914 0.89523 0.20611 0.18768 -0.04591 0.48727 0.18817 0.51018 0.22576 0.51090 0.24904 0.51110 0.25513 0.51248 0.27385 0.50500 0.21931 0.50953 0.25542 0.51381 0.24771 0.51299 0.21703 0.51160 0.23372 0.51163 0.23457 0.51109 0.23225 0.51134 0.23275 0.51398 0.24804</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.053393 -0.073081 -0.064777 -0.137099 -0.469182 -0.084966 0.167725 0.472724 0.494911 -0.638254 -0.617689 -0.432877 -0.322122 -0.266159 -0.290672 -0.183679 -0.207191 -0.126860 -0.235943 -0.253363 -0.232384 0.324563 0.264057 0.240059 0.233774 0.213668 0.275696 0.235042 0.238474 0.269977 0.254673 0.253798 0.256655 0.255913 0.237982</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">-1.03354655e-01 -4.97244918e-01 4.35703200e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2627 -1.2639 1.1074</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7008</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.7807 -134.0984 -139.1877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.0078 -1.6278 5.2333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.0918 8.5906 3.5012 -18.0078 -1.6278 5.2333</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-174.1986 -75.0466 6.2186 -38.3706 4.4195 -6.2061 3.1920 -2.6902 -5.7418 9.7416</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8714.1072 -2120.8851 -1938.6033 -608.4194 -290.1254 -345.1284 -77.0167 -219.1786 -63.1790 -1694.3244 -1634.2429 -660.9815 -2.0898 -43.0639 -87.8582</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2123.1716599</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.828E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.718E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.9899309,6.3868822,2.6030487,-13.3883884,-1.2102558,3.8908012</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14Cl3N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1033547 -0.4972449 0.4357032</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="-2.04051122"
                        y3="0.2227596"
                        z3="-2.98277574">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011887 -0.000006627 0.000011122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013469 -0.000015629 0.000043383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028192 -0.000013026 0.000002216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017906 -0.000004742 0.000015996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012879 0.000026577 0.000005545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027139 0.000073198 0.000022168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025886 -0.000047055 -0.000041843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016970 -0.000000420 0.000023516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011440 -0.000051505 -0.000019031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010864 -0.000002803 -0.000016683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004039 0.000001260 0.000018220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008515 -0.000009169 -0.000008166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004035 0.000002527 -0.000008535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013351 0.000027281 -0.000017249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000517 0.000010388 -0.000040577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004786 -0.000002135 -0.000009957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023655 -0.000015457 0.000004523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000056347 0.000033311 0.000003997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004047 -0.000011016 0.000003236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008409 -0.000003477 0.000009472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001775 0.000008326 0.000002321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002586 -0.000003247 -0.000009936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005635 -0.000004350 0.000010041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010810 0.000009745 0.000009342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002609 0.000001079 -0.000009911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003298 -0.000003738 -0.000001464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001969 -0.000001471 -0.000001731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006510 -0.000000696 0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004607 0.000002358 0.000005052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005949 -0.000002011 -0.000007023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001887 0.000002951 0.000004178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001281 0.000002498 -0.000005607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001428 -0.000000826 -0.000002581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000223 0.000000255 0.000002173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004397 -0.000002352 0.000001947</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.37997958"
                        y3="-0.45118603"
                        z3="2.56855458"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.95864945"
                        y3="2.05414353"
                        z3="0.11945017"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.46492079"
                        y3="-2.4395283"
                        z3="-0.41689139"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.46329787"
                        y3="-0.40944787"
                        z3="0.84809235"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.49036318"
                        y3="-1.16947401"
                        z3="-0.3513275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.23359543"
                        y3="-1.32180576"
                        z3="0.0189683"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.75812344"
                        y3="0.13457877"
                        z3="0.64591241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29112341"
                        y3="-0.04172716"
                        z3="-0.21105029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57978106"
                        y3="-3.03253674"
                        z3="0.33980745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11729485"
                        y3="-3.27513659"
                        z3="-1.48066744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33851664"
                        y3="0.90436451"
                        z3="1.69192098"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47832655"
                        y3="-0.03255984"
                        z3="-0.56831103"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73096252"
                        y3="0.68945937"
                        z3="-1.36170378"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.86670157"
                        y3="0.40937299"
                        z3="1.01711549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6086318"
                        y3="1.49532258"
                        z3="1.53356842"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75391401"
                        y3="0.54901046"
                        z3="-0.72580735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.30649852"
                        y3="1.30427483"
                        z3="0.32562927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65100918"
                        y3="1.74821326"
                        z3="-1.30746159"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.79676872"
                        y3="1.45782617"
                        z3="1.11543396"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.19319822"
                        y3="2.13404387"
                        z3="-0.05942339"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.10742199"
                        y3="0.01651851"
                        z3="1.58412586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7413942"
                        y3="-2.48438484"
                        z3="1.27927095"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52020326"
                        y3="-3.01021166"
                        z3="-0.24325797"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34308481"
                        y3="-4.08613844"
                        z3="0.58503868"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.69906321"
                        y3="-3.72465086"
                        z3="-2.07504053"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.75600439"
                        y3="-2.65156372"
                        z3="-2.12376922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74588185"
                        y3="-4.08614892"
                        z3="-1.06211649"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79529017"
                        y3="1.04222319"
                        z3="2.63424548"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.03797305"
                        y3="-0.59963533"
                        z3="-1.39308933"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.04730203"
                        y3="2.08872001"
                        z3="2.34087853"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3026159"
                        y3="0.42353224"
                        z3="-1.66392243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.93858382"
                        y3="2.26418258"
                        z3="-2.22784688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20172776"
                        y3="1.7385582"
                        z3="2.09161363"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.91695908"
                        y3="2.9523314"
                        z3="-0.00406416"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.5395999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049911</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14Cl3N3)]</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="-2.04051"
                        y3="0.22276"
                        z3="-2.98278"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.37998"
                        y3="-0.45119"
                        z3="2.56856"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.95865"
                        y3="2.05414"
                        z3="0.11945"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.46492"
                        y3="-2.43953"
                        z3="-0.41689"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.4633"
                        y3="-0.40945"
                        z3="0.84809"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.49036"
                        y3="-1.16947"
                        z3="-0.35133"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2336"
                        y3="-1.32181"
                        z3="0.01897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.75812"
                        y3="0.13458"
                        z3="0.64591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29112"
                        y3="-0.04173"
                        z3="-0.21105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57978"
                        y3="-3.03254"
                        z3="0.33981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1173"
                        y3="-3.27514"
                        z3="-1.48067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33852"
                        y3="0.90437"
                        z3="1.69192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47833"
                        y3="-0.03256"
                        z3="-0.56831"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73096"
                        y3="0.68946"
                        z3="-1.3617"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8667"
                        y3="0.40937"
                        z3="1.01711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60863"
                        y3="1.49532"
                        z3="1.53357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75391"
                        y3="0.54901"
                        z3="-0.72581"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3065"
                        y3="1.30428"
                        z3="0.32563"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65101"
                        y3="1.74821"
                        z3="-1.30746"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.79677"
                        y3="1.45783"
                        z3="1.11543"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1932"
                        y3="2.13404"
                        z3="-0.05942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.10742"
                        y3="0.01652"
                        z3="1.58413"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.74139"
                        y3="-2.48439"
                        z3="1.27927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5202"
                        y3="-3.01021"
                        z3="-0.24326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34309"
                        y3="-4.08614"
                        z3="0.58504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.69906"
                        y3="-3.72465"
                        z3="-2.07504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7560"
                        y3="-2.65156"
                        z3="-2.12377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74588"
                        y3="-4.08615"
                        z3="-1.06212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79529"
                        y3="1.04222"
                        z3="2.63425"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.03797"
                        y3="-0.59964"
                        z3="-1.39309"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0473"
                        y3="2.08872"
                        z3="2.34088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.30262"
                        y3="0.42353"
                        z3="-1.66392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.93858"
                        y3="2.26418"
                        z3="-2.22785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20173"
                        y3="1.73856"
                        z3="2.09161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.91696"
                        y3="2.95233"
                        z3="-0.00406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 Cl 3 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.5395999999998</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/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2302.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=000049911-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000049911</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 35 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">3 3 3 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000225 0.000054 0.078089 0.029018</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.356034e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1986.3665855637</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-2.040511"
                                 y3="0.22276"
                                 z3="-2.982776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.37998"
                                 y3="-0.451186"
                                 z3="2.568555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.958649"
                                 y3="2.054144"
                                 z3="0.11945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.464921"
                                 y3="-2.439528"
                                 z3="-0.416891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.463298"
                                 y3="-0.409448"
                                 z3="0.848092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.490363"
                                 y3="-1.169474"
                                 z3="-0.351328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.233595"
                                 y3="-1.321806"
                                 z3="0.018968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.758123"
                                 y3="0.134579"
                                 z3="0.645912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.291123"
                                 y3="-0.041727"
                                 z3="-0.21105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.579781"
                                 y3="-3.032537"
                                 z3="0.339807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.117295"
                                 y3="-3.275137"
                                 z3="-1.480667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.338517"
                                 y3="0.904365"
                                 z3="1.691921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.478327"
                                 y3="-0.03256"
                                 z3="-0.568311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.730963"
                                 y3="0.689459"
                                 z3="-1.361704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.866702"
                                 y3="0.409373"
                                 z3="1.017115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.608632"
                                 y3="1.495323"
                                 z3="1.533568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.753914"
                                 y3="0.54901"
                                 z3="-0.725807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.306499"
                                 y3="1.304275"
                                 z3="0.325629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.651009"
                                 y3="1.748213"
                                 z3="-1.307462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.796769"
                                 y3="1.457826"
                                 z3="1.115434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.193198"
                                 y3="2.134044"
                                 z3="-0.059423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.107422"
                                 y3="0.016519"
                                 z3="1.584126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.741394"
                                 y3="-2.484385"
                                 z3="1.279271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.520203"
                                 y3="-3.010212"
                                 z3="-0.243258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.343085"
                                 y3="-4.086138"
                                 z3="0.585039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.699063"
                                 y3="-3.724651"
                                 z3="-2.075041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.756004"
                                 y3="-2.651564"
                                 z3="-2.123769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.745882"
                                 y3="-4.086149"
                                 z3="-1.062116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.79529"
                                 y3="1.042223"
                                 z3="2.634245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.037973"
                                 y3="-0.599635"
                                 z3="-1.393089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.047302"
                                 y3="2.08872"
                                 z3="2.340879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.302616"
                                 y3="0.423532"
                                 z3="-1.663922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.938584"
                                 y3="2.264183"
                                 z3="-2.227847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.201728"
                                 y3="1.738558"
                                 z3="2.091614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.916959"
                                 y3="2.952331"
                                 z3="-0.004064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 Cl 3 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.5395999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.602385 0.000000 8.772932 9.044751 0.000000 4.466400 4.578193 7.117710 0.000000 4.619989 3.323547 6.066225 2.391947 0.000000 3.027457 3.135773 8.130260 2.332482 2.415169 0.000000 3.828981 3.444611 7.053440 1.388236 1.416158 1.319011 0.000000 5.254024 4.600388 4.648259 3.070496 1.418948 3.639739 2.545792 0.000000 2.795572 2.811006 8.518254 3.658907 2.973859 1.390219 2.434118 4.142688 0.000000 5.894322 5.225935 6.715457 1.472129 2.895770 3.657110 2.513537 3.186868 4.922630 0.000000 4.265018 5.430529 8.238853 1.472697 3.737965 2.755819 2.465346 4.434602 4.097853 2.500609 0.000000 6.441526 4.987005 4.110962 4.374822 2.440205 4.809989 3.790827 1.422520 5.094110 4.231204 5.793493 0.000000 5.129788 5.798131 4.115822 3.141692 2.491703 4.134024 3.059669 1.421607 4.782821 3.260663 4.252523 2.450719 0.000000 1.822747 4.107456 8.919952 4.571313 4.036595 2.452668 3.491173 4.948768 1.432514 5.943981 4.750098 5.922030 5.318598 0.000000 4.088587 1.839681 9.022078 4.612193 3.433356 2.501940 3.305530 4.647828 1.429396 5.663630 5.231995 5.272066 5.592693 2.399094 0.000000 7.343677 6.381502 2.799034 5.400950 3.740475 6.054232 4.999294 2.462507 6.341398 5.103216 6.762058 1.409787 2.833710 7.015874 6.586043 0.000000 6.227014 7.034051 2.800133 4.454690 3.771466 5.531353 4.467087 2.456939 6.095606 4.323178 5.493648 2.824010 1.410727 6.517493 6.847615 2.453852 0.000000 7.238767 7.267831 1.826037 5.415267 4.240284 6.338873 5.253836 2.822231 6.754877 5.122805 6.618434 2.428916 2.434845 7.262986 7.261805 1.408060 1.407584 0.000000 2.779818 4.634261 9.719835 5.938954 5.121468 3.754395 4.781543 5.973123 2.501059 7.275316 6.144199 6.751504 6.425438 1.403705 2.794868 7.799858 7.523915 8.135478 0.000000 4.626571 2.786248 9.824243 5.974897 4.659008 3.791254 4.650247 5.729595 2.505033 7.047854 6.532933 6.187115 6.665814 2.804023 1.404972 7.417291 7.824892 8.143115 2.444585 0.000000 4.102811 4.108216 10.153737 6.537845 5.382926 4.278289 5.256187 6.317719 2.893935 7.757592 6.920416 6.873326 7.032950 2.433288 2.427553 7.988375 8.130989 8.548779 1.414368 1.412344 0.000000 4.963463 2.520391 6.564633 3.219288 1.024166 2.658023 2.063190 2.091517 2.827472 3.700233 4.497561 2.604325 3.364742 4.001716 2.844198 3.999809 4.530922 4.767057 4.890507 3.988523 4.886587 0.000000 6.308445 4.773036 6.303068 2.123290 2.474835 3.851246 2.615442 2.694512 4.944576 1.099628 3.420127 3.465611 3.157226 6.086872 5.447670 4.403331 4.155967 4.673665 7.326942 6.799935 7.638152 3.124992 0.000000 6.225526 6.202153 6.132061 2.140096 3.490827 4.414140 3.240815 3.355756 5.653477 1.106732 2.925365 4.370565 2.995634 6.520217 6.503910 4.964034 3.797757 4.704177 7.865049 7.855797 8.459723 4.405093 1.789171 0.000000 6.537938 5.568521 7.695665 2.118103 3.789627 4.172786 3.232319 4.241511 5.495315 1.107357 2.656609 5.207801 4.364686 6.572214 6.174027 6.097960 5.386558 6.156758 7.909626 7.578585 8.352031 4.464744 1.790592 1.797025 0.000000 4.889918 6.462125 8.116250 2.110883 4.426157 3.780701 3.320902 4.839303 5.097019 2.661987 1.105343 6.189152 4.366641 5.635450 6.274254 6.981102 5.423719 6.638291 7.033103 7.566353 7.894380 5.294929 3.725067 2.680001 2.760700 0.000000 3.263371 5.431102 8.500723 2.109277 3.917364 2.424339 2.575362 4.664178 3.581387 3.416173 1.100169 6.064667 4.442919 3.955204 4.867190 7.044348 5.704150 6.875838 5.329676 6.051923 6.243226 4.613872 4.224408 3.794533 3.715080 1.808621 0.000000 4.892003 5.391197 9.167880 2.143297 4.316149 3.092970 3.012104 5.196340 4.412418 2.912764 1.108173 6.481008 5.202975 5.180418 5.388023 7.540040 6.468846 7.517251 6.522249 6.692182 7.181934 4.923628 3.772835 3.534895 2.660245 1.801267 1.784725 0.000000 6.850972 4.434802 4.968072 4.816835 2.659303 4.959916 4.067515 2.186016 5.096020 4.681299 6.263392 1.096392 3.446457 6.048059 4.974915 2.169101 3.920385 3.421191 6.760004 5.809530 6.656569 2.403150 3.778336 5.022724 5.541103 6.789858 6.541549 6.813284 0.000000 4.453927 5.935905 4.970112 2.610108 2.745663 3.722786 2.770462 2.185157 4.522118 3.021900 3.436737 3.445233 1.093501 4.940192 5.557249 3.926976 2.170047 3.424190 6.155017 6.676080 6.933914 3.721045 3.283557 2.713953 4.068361 3.467487 3.542684 4.473832 4.355917 0.000000 8.299673 6.914688 2.930732 6.398733 4.616746 6.966315 5.945506 3.454261 7.157288 6.026626 7.792243 2.178024 3.927454 7.849327 7.237127 1.093756 3.444031 2.178020 8.525862 7.964245 8.583085 4.704086 5.230441 5.916832 6.965963 8.031584 8.091670 8.525491 2.500555 5.020675 0.000000 6.481894 7.958397 2.929464 4.947737 4.663093 6.149730 5.143494 3.448662 6.767917 4.834581 5.766225 3.917980 2.176330 7.045090 7.654233 3.443006 1.094019 2.175784 8.071059 8.625232 8.813576 5.492168 4.866028 4.121393 5.844123 5.510176 5.937787 6.796082 5.014350 2.499766 4.344706 0.000000 2.887907 5.727822 10.173944 6.692930 5.998856 4.615746 5.624450 6.726528 3.478336 8.068484 6.770864 7.524339 7.014687 2.165250 3.888320 8.467577 8.023245 8.684645 1.093633 3.442071 2.187196 5.853284 8.192126 8.571684 8.725533 7.576097 5.856980 7.202707 7.616458 6.679634 9.202088 8.463060 0.000000 5.719959 2.888117 10.354819 6.747341 5.284198 4.666489 5.422893 6.338977 3.481679 7.697923 7.387890 6.605334 7.405079 3.897328 2.168773 7.834048 8.523211 8.700416 3.443414 1.093494 2.187108 4.470604 7.335792 8.554928 8.181797 8.439515 6.993972 7.471017 6.061646 7.519586 8.260220 9.389207 4.359274 0.000000 4.959560 4.963724 10.913333 7.629364 6.401163 5.371353 6.340558 7.274539 3.987761 8.839939 7.999906 7.727384 7.994886 3.426712 3.422425 8.784810 9.026677 9.375338 2.179765 2.177532 1.093841 5.854313 8.691288 9.535225 9.437968 8.967203 7.294541 8.249700 7.460796 7.932019 9.306049 9.703119 2.525070 2.525206 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14Cl3N3</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="-2.368928"
                                 y3="1.049167"
                                 z3="2.650972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.375102"
                                 y3="-1.061815"
                                 z3="-2.538482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.960858"
                                 y3="-1.131595"
                                 z3="0.97071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.062674"
                                 y3="2.419348"
                                 z3="-0.835954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.332068"
                                 y3="0.045882"
                                 z3="-0.960446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.761501"
                                 y3="1.062382"
                                 z3="-0.314893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.500456"
                                 y3="1.158952"
                                 z3="-0.689365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.652919"
                                 y3="-0.185217"
                                 z3="-0.496378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.446152"
                                 y3="-0.076636"
                                 z3="0.093272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.170516"
                                 y3="2.698467"
                                 z3="-1.764362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.665592"
                                 y3="3.590918"
                                 z3="-0.320311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.372228"
                                 y3="-1.291179"
                                 z3="-1.02836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.267843"
                                 y3="0.622993"
                                 z3="0.498425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.898778"
                                 y3="-0.211385"
                                 z3="1.445703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.890979"
                                 y3="-1.122456"
                                 z3="-0.773654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.675823"
                                 y3="-1.58691"
                                 z3="-0.580386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.576094"
                                 y3="0.33564"
                                 z3="0.941208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.266857"
                                 y3="-0.763409"
                                 z3="0.396937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.714183"
                                 y3="-1.262542"
                                 z3="1.893555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.714154"
                                 y3="-2.186889"
                                 z3="-0.369536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.130282"
                                 y3="-2.257309"
                                 z3="0.978275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.144884"
                                 y3="-0.741746"
                                 z3="-1.408858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.446411"
                                 y3="1.789385"
                                 z3="-2.318107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.065695"
                                 y3="3.064139"
                                 z3="-1.226035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.858297"
                                 y3="3.471561"
                                 z3="-2.493118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.063277"
                                 y3="4.358808"
                                 z3="-0.002696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.28964"
                                 y3="3.284327"
                                 z3="0.532297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.333202"
                                 y3="4.025717"
                                 z3="-1.090567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.911333"
                                 y3="-1.923733"
                                 z3="-1.796167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.721415"
                                 y3="1.462253"
                                 z3="0.93752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.221703"
                                 y3="-2.440905"
                                 z3="-0.991493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.043834"
                                 y3="0.956016"
                                 z3="1.711423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.018574"
                                 y3="-1.303127"
                                 z3="2.943189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.022499"
                                 y3="-2.944487"
                                 z3="-1.095275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.772138"
                                 y3="-3.077587"
                                 z3="1.312419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 Cl 3 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.5395999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299401 0.1249071 0.1225780</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= 13861 NPrTT= 68376 LenC2= 11722 LenP2D= 35990.</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= 262 RedAO= T EigKep= 6.12D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35.</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">-2122.82296287743</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.86235028499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039387407565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.09592797402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233577689029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.06879976931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027128204714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.15455140274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085751633429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17027781108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015726408339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17134864860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001070837521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17152522523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176576636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17154124370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016018470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169472302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153479314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169398562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000737396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169527715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001291532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169554624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169563475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169564268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169564340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169564345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2123.17169564345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2123.17169564</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">2.115556524759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.979608085348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.754513279382e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845547.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228124 IEndB=      228124 NGot=   939524096 MDV=   345774142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774142 LenY=   345705057</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=  34453 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523480 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="9">Keep J ints in memory in canonical form, NReq=602628015.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.12D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 9.61D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.62D-01 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.72D-04 3.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.37D-07 3.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.38D-11 2.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.40D-15 5.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 108 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 224.69 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">276.260 24.203 209.872 -2.008 11.607 187.948</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.498 56.515 400.894 5.147 50.989 372.471</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">PT3421.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T15:04:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.71572 -100.70257 -100.70146 -14.04176 -14.04048 -13.99023 -10.02306 -9.97256 -9.96920 -9.96918 -9.96828 -9.96556 -9.93728 -9.92696 -9.92673 -9.92606 -9.92526 -9.92394 -9.92307 -9.92075 -9.92022 -9.19467 -9.18144 -9.18046 -7.02006 -7.00724 -7.00720 -7.00628 -7.00621 -6.99357 -6.99304 -6.99244 -6.99223 -0.92872 -0.85660 -0.85077 -0.80930 -0.80098 -0.79082 -0.75713 -0.75124 -0.69870 -0.69609 -0.67139 -0.66903 -0.65820 -0.63918 -0.57907 -0.57340 -0.56014 -0.54838 -0.52204 -0.50697 -0.50283 -0.46935 -0.44718 -0.44369 -0.43912 -0.42973 -0.42139 -0.41149 -0.40680 -0.40479 -0.39349 -0.39120 -0.37698 -0.37188 -0.36463 -0.36199 -0.34772 -0.34613 -0.34496 -0.33811 -0.33074 -0.32822 -0.31500 -0.30016 -0.28314 -0.28039 -0.27042 -0.26817 -0.26346 -0.25718 -0.24438 -0.22356 -0.20593 -0.19727 -0.18657</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05755 -0.05469 -0.05077 -0.04258 -0.04110 -0.01539 -0.01045 0.00642 0.06368 0.07128 0.08294 0.08539 0.08895 0.09359 0.10026 0.11868 0.12009 0.13163 0.13286 0.13943 0.14290 0.14569 0.15083 0.15468 0.15963 0.16234 0.17938 0.19176 0.19533 0.20368 0.21418 0.22120 0.22775 0.23460 0.24089 0.24767 0.25224 0.25982 0.26596 0.27829 0.28280 0.29203 0.29242 0.30300 0.30553 0.31553 0.32281 0.32694 0.33339 0.33563 0.34497 0.34725 0.35293 0.35894 0.36038 0.36377 0.36734 0.37869 0.38000 0.38554 0.38891 0.39322 0.40219 0.40389 0.41232 0.41740 0.42043 0.42537 0.43951 0.44547 0.44965 0.46120 0.47765 0.49592 0.50007 0.51079 0.51669 0.52005 0.52962 0.53928 0.54824 0.58009 0.59522 0.60051 0.60797 0.61027 0.62377 0.62799 0.64181 0.65786 0.67174 0.68212 0.68666 0.68889 0.70498 0.71269 0.72208 0.73015 0.73659 0.75046 0.75991 0.78388 0.78960 0.80915 0.84699 0.86463 0.86724 0.88266 0.89457 0.90626 0.92017 0.92992 0.93194 0.95398 0.95925 0.96810 1.00899 1.02483 1.02889 1.04796 1.05576 1.08408 1.09151 1.09967 1.11882 1.13045 1.13491 1.16104 1.16688 1.17456 1.19617 1.22117 1.23488 1.25292 1.27087 1.35065 1.40214 1.43581 1.45706 1.52132 1.53459 5.87655 5.88384 5.88612 5.89959 5.90696 5.91139 5.91552 5.93069 5.94046 8.80126 8.81240 8.86313 22.26188 22.28674 22.44424 22.51020 22.52855 22.54422 22.55393 22.56025 22.56811 22.61150 22.64117 22.64785 22.68081 22.75878 22.76189 31.49886 31.54042 31.58670 217.70187 217.71370 217.77284</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.053294 -0.073074 -0.064798 -0.137221 -0.469175 -0.084970 0.167710 0.472680 0.494969 -0.638248 -0.617708 -0.432811 -0.322102 -0.266267 -0.290691 -0.183762 -0.207116 -0.126824 -0.235955 -0.253260 -0.232472 0.324592 0.264066 0.240056 0.233773 0.213672 0.275720 0.235049 0.238482 0.269965 0.254706 0.253739 0.256645 0.255899 0.238026</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 Cl Cl N N 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">-0.053294 -0.073074 -0.064798 -0.137221 -0.144583 -0.084970 0.167710 0.472680 0.494969 0.099647 0.106732 -0.194329 -0.052137 -0.266267 -0.290691 0.070945 0.046623 -0.126824 0.020690 0.002638 0.005554</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">-1.16686813e-01 2.12496612e-01 -6.23697812e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76259716e+02 2.42027604e+01 2.09872283e+02 -2.00770102e+00 1.16071278e+01 1.87948096e+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">-7.0670 -0.0022 -0.0011 0.0006 0.2004 2.8934 18.9420 30.2737 40.7884</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">18.8421 30.2466 40.6779 56.3124 61.3338 76.4487 88.0703 108.0146 119.6603 151.6220 156.8724 173.1116 197.7565 217.9551 231.9688 254.9546 270.0437 291.2809 307.6642 325.5582 351.7442 369.7525 384.0882 402.4360 410.6020 462.9929 485.3364 493.7156 499.7788 536.7832 554.0064 568.8641 615.2366 638.5856 641.2020 688.9817 698.8903 714.6943 728.1138 757.1458 773.1080 813.5237 825.5580 827.0242 864.0829 888.6253 938.1715 948.8454 956.3225 991.5446 997.0136 1047.4869 1059.3648 1066.7786 1074.6242 1099.5277 1113.2025 1140.0083 1148.3031 1182.9789 1184.2759 1198.2186 1215.3545 1261.3001 1283.5040 1297.2710 1337.8136 1353.1934 1392.5000 1403.5229 1420.1851 1420.9795 1430.6728 1453.3880 1461.8997 1471.2526 1474.8521 1484.1156 1490.9063 1518.0709 1539.6925 1585.6947 1590.2614 1609.1204 1646.2705 2964.6696 2970.5940 3038.0569 3049.9419 3120.4108 3122.2113 3131.0765 3152.5050 3155.7157 3167.6493 3170.4862 3175.8478 3182.1439 3497.6533</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">11.8710 8.4049 3.9109 6.4029 7.1736 3.8349 6.8965 2.1075 3.2899 1.8478 1.5595 3.4446 4.7737 4.6684 5.9403 4.9666 4.9942 7.9063 5.3275 5.2402 4.6950 5.0932 7.6246 4.4705 3.0605 3.8523 5.3243 5.2637 2.7988 5.2193 1.3176 4.6719 6.2837 6.6933 6.5323 6.7784 3.6361 4.7572 9.2367 1.3656 6.5031 1.3675 2.1039 2.7797 4.5475 1.3469 1.3441 1.3203 1.3412 4.1346 2.9598 5.0694 1.4401 2.0262 2.6381 1.2251 1.3408 1.4051 1.4805 1.4477 1.1152 2.5154 3.3044 4.0286 1.9540 1.5878 4.8338 3.9381 2.9819 3.6994 1.4802 2.4377 1.3794 1.2148 1.1578 1.0636 1.8605 1.1288 1.8187 1.8423 6.4358 8.0642 6.3070 6.4288 5.9928 1.0373 1.0383 1.1015 1.0985 1.0982 1.0966 1.0900 1.0865 1.0883 1.0927 1.0954 1.0971 1.1000 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0025 0.0045 0.0038 0.0120 0.0159 0.0132 0.0315 0.0145 0.0278 0.0250 0.0226 0.0608 0.1100 0.1307 0.1883 0.1902 0.2146 0.3952 0.2971 0.3272 0.3422 0.4103 0.6627 0.4266 0.3040 0.4865 0.7389 0.7559 0.4119 0.8860 0.2383 0.8908 1.4014 1.6082 1.5824 1.8958 1.0464 1.4317 2.8851 0.4613 2.2901 0.5332 0.8449 1.1202 2.0005 0.6266 0.6970 0.7003 0.7227 2.3950 1.7334 3.2772 0.9522 1.3586 1.7949 0.8727 0.9790 1.0759 1.1502 1.1936 0.9215 2.1278 2.8758 3.7761 1.8966 1.5744 5.0972 4.2487 3.4066 4.2936 1.7590 2.9001 1.6634 1.5119 1.4578 1.3565 2.3844 1.4649 2.3819 2.5015 8.9892 11.9468 9.3974 9.8075 9.5694 5.3718 5.3982 5.9903 6.0207 6.3004 6.2983 6.2957 6.3619 6.3858 6.4601 6.4873 6.5194 6.5629 7.7572</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0489 0.1567 0.6745 2.2177 3.0183 0.6788 0.3869 2.1573 4.3138 0.6241 0.7002 1.6791 0.2185 1.3301 7.2735 0.6286 3.4687 0.3404 4.9891 15.4339 0.6324 4.9160 2.0994 8.5787 0.0712 1.0159 19.1335 2.0379 23.5611 2.9396 98.4473 3.1147 2.0830 3.1239 5.6384 30.5499 6.1934 12.2620 83.5018 61.3832 31.1657 9.3396 69.7765 8.3900 3.2936 0.1009 0.1466 1.5504 0.0735 22.7259 64.5240 36.8261 14.9682 6.4444 38.7398 0.2761 9.1507 5.4203 7.2630 9.2218 11.3955 83.8010 30.2278 21.6064 88.9104 52.0945 29.8259 54.4999 163.2817 12.2947 5.7141 39.4784 9.7737 32.9320 49.5862 19.7059 121.4220 3.8198 322.4439 58.0020 16.7159 113.6725 4.5242 109.4814 1281.3376 30.5516 127.7618 40.7588 25.4555 5.0792 9.5897 9.6752 1.2820 3.9464 1.9270 5.4350 0.9199 10.7540 86.0850</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 17 17 7 7 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</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000002359 -0.000005932 -0.000020904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000031275 0.000022016 0.000038652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000021111 0.000020696 -0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000020012 0.000002775 -0.000015052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000082609 -0.000011549 0.000068756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000016397 -0.000028382 0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000016644 -0.000008595 0.000024761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000002817 -0.000028016 0.000012802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000002118 0.000004131 0.000002046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000013372 -0.000009557 -0.000000737</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.37998"
                        y3="-0.451186"
                        z3="2.568555"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.958649"
                        y3="2.054144"
                        z3="0.11945"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.464921"
                        y3="-2.439528"
                        z3="-0.416891"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.463298"
                        y3="-0.409448"
                        z3="0.848092"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.490363"
                        y3="-1.169474"
                        z3="-0.351328"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.233595"
                        y3="-1.321806"
                        z3="0.018968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.758123"
                        y3="0.134579"
                        z3="0.645912"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.291123"
                        y3="-0.041727"
                        z3="-0.21105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.579781"
                        y3="-3.032537"
                        z3="0.339807"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.117295"
                        y3="-3.275137"
                        z3="-1.480667"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.338517"
                        y3="0.904365"
                        z3="1.691921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.478327"
                        y3="-0.03256"
                        z3="-0.568311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.730963"
                        y3="0.689459"
                        z3="-1.361704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.866702"
                        y3="0.409373"
                        z3="1.017115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.608632"
                        y3="1.495323"
                        z3="1.533568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.753914"
                        y3="0.54901"
                        z3="-0.725807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.306499"
                        y3="1.304275"
                        z3="0.325629"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.651009"
                        y3="1.748213"
                        z3="-1.307462"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.796769"
                        y3="1.457826"
                        z3="1.115434"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.193198"
                        y3="2.134044"
                        z3="-0.059423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.107422"
                        y3="0.016519"
                        z3="1.584126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.741394"
                        y3="-2.484385"
                        z3="1.279271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.520203"
                        y3="-3.010212"
                        z3="-0.243258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.343085"
                        y3="-4.086138"
                        z3="0.585039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.699063"
                        y3="-3.724651"
                        z3="-2.075041"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.756004"
                        y3="-2.651564"
                        z3="-2.123769"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.745882"
                        y3="-4.086149"
                        z3="-1.062116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79529"
                        y3="1.042223"
                        z3="2.634245"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.037973"
                        y3="-0.599635"
                        z3="-1.393089"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.047302"
                        y3="2.08872"
                        z3="2.340879"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.302616"
                        y3="0.423532"
                        z3="-1.663922"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.938584"
                        y3="2.264183"
                        z3="-2.227847"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.201728"
                        y3="1.738558"
                        z3="2.091614"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.916959"
                        y3="2.952331"
                        z3="-0.004064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.5395999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14Cl3N3/c1-21(2)15(19-11-8-6-10(16)7-9-11)20-14-12(17)4-3-5-13(14)18/h3-9,19H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,17,12,13,18,8,14,15,9,7,3,1,2,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:35ClClClNNN2C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s5;s6;s4;s4;s8;s8;s1s9;s2s9;s12;s13;s3s16s17;s14;s15;s19s20;s5;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
