<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.0610"
                        y3="0.7755"
                        z3="-0.0012"/>
                  <atom elementType="S" id="a2" x3="0.2450" y3="1.8571" z3="0.0016"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.4383"
                        y3="-1.3164"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0480"
                        y3="0.6490"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7980"
                        y3="-0.7226"
                        z3="0.0007"/>
                  <atom elementType="C" id="a6" x3="1.6750" y3="0.8150" z3="0.0005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5934"
                        y3="-0.5769"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3763"
                        y3="1.1023"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8704"
                        y3="-1.6261"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9385"
                        y3="1.4262"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7677"
                        y3="-1.3436"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4395"
                        y3="0.1988"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1863"
                        y3="-1.1678"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1036"
                        y3="0.6584"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0181"
                        y3="-0.7289"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5863"
                        y3="2.1711"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6828"
                        y3="-2.6975"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0327"
                        y3="2.5103"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7117"
                        y3="-2.4298"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0003"
                        y3="-1.8878"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0746"
                        y3="1.1445"
                        z3="-0.0021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9213"
                        y3="-1.3314"
                        z3="-0.0018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.6457999999999</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/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/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-3480.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=000139114.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000139114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 4 6 5 7 5 8 9 7 10 11 12 16 13 17 14 18 15 19 13 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.721 1.7696 1.7694 1.3715 1.3715 1.3942 1.4035 1.4023 1.3943 1.4036 1.4024 1.3952 1.0892 1.3934 1.0877 1.3953 1.0882 1.3933 1.0876 1.3899 1.0867 1.3899 1.0859 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 5 2 2 5 3 3 4 2 2 7 3 3 6 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 9 9 12 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 7 5 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 17 17 14 18 18 15 19 19 8 13 13 12 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">100.8618 121.7173 122.726 118.1013 119.1727 125.985 114.2306 119.7844 122.7272 118.1029 119.1698 125.9827 114.232 119.7854 120.7995 119.9589 119.2417 120.6836 120.1825 119.1338 120.8005 120.7808 118.4187 120.6807 120.1892 119.1302 120.064 120.0749 119.8611 119.6987 119.3044 120.9968 119.8581 120.0218 120.1201 119.7056 120.115 120.1795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 7 7 3 3 6 6 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 1 1 8 8 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 8 7 10 4 9 6 11 3 9 3 9 12 16 12 16 13 17 13 17 3 11 3 11 14 18 14 18 15 19 15 19 1 13 1 13 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.0682 -179.947 -0.0676 179.9376 -0.0735 179.9334 0.0742 -179.9242 -0.008 179.9848 -179.9926 0.0001 -179.9952 0.0034 -0.0099 179.9888 -179.9967 -0.0049 0.0097 -179.9985 0.0067 -179.995 -179.9985 -0.0002 -179.9996 -0.0111 0.0053 179.9938 179.9935 -0.0032 -0.005 179.9983 179.9912 0.0099 -0.0075 -179.9888 -0.0098 179.9925 179.9983 0.0005 -0.0052 179.9933 -179.994 0.0046 0.0051 179.9991 -179.9982 -0.0041 -179.9813 0.0164 0.0 179.9977 0.0 -179.994 -179.9986 0.0074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 6328 NPrTT= 31709 LenC2= 5598 LenP2D= 18611.</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= 180 RedAO= T EigKep= 4.96D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 4 out of a maximum of 128</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="60">0.01273 0.01810 0.01882 0.02013 0.02082 0.02083 0.02087 0.02100 0.02101 0.02113 0.02117 0.02121 0.02122 0.02182 0.02183 0.02184 0.02184 0.02202 0.02202 0.14481 0.16000 0.16000 0.16000 0.16001 0.16022 0.16069 0.16798 0.22008 0.22536 0.22700 0.24411 0.24543 0.24785 0.25000 0.25001 0.25065 0.28054 0.28445 0.30184 0.34918 0.35029 0.35083 0.35121 0.35205 0.35302 0.35328 0.39991 0.41673 0.41700 0.42356 0.44869 0.45649 0.45918 0.46113 0.46200 0.46929 0.47477 0.48050 0.49910 0.50494</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.60755749D-06.</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">0.00060938 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.43920 3.46513 3.47315 2.67000 2.67756 2.67584 2.66917 2.66434 2.67202 2.66917 2.66403 2.66032 2.06802 2.66512 2.06653 2.66988 2.07090 2.66603 2.06745 2.66008 2.06539 2.67096 2.06829 2.06864 1.74423 2.14374 2.15370 2.04437 2.08512 2.18659 1.99852 2.09808 2.15404 2.04876 2.08038 2.18408 1.99697 2.10213 2.08447 2.09956 2.09915 2.10669 2.06378 2.11272 2.10501 2.08337 2.09481 2.09650 2.06013 2.12655 2.07381 2.08459 2.12478 2.06724 2.10710 2.10885 2.09065 2.08832 2.10421 2.09169 2.08877 2.10272 0.00157 -3.14030 -0.00158 3.14029 -0.00159 3.14010 0.00157 -3.14008 -0.00024 3.14125 -3.14155 -0.00006 -3.14123 0.00034 0.00010 -3.14152 3.14147 -0.00010 -0.00003 3.14158 0.00028 -3.14125 3.14158 0.00005 3.14123 -0.00033 -0.00009 3.14154 -3.14150 0.00009 0.00003 -3.14156 3.14155 -0.00005 -0.00002 3.14157 0.00008 -3.14154 -3.14154 0.00003 0.00005 -3.14155 -3.14158 0.00001 -0.00007 3.14156 3.14152 -0.00003 3.14155 -0.00002 -0.00003 3.14158 0.00003 3.14158 -3.14156 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00050 -0.00055 -0.00053 -0.00017 -0.00012 -0.00049 0.00022 0.00023 -0.00046 0.00005 0.00019 -0.00038 -0.00011 -0.00017 -0.00001 -0.00028 -0.00008 -0.00032 -0.00003 -0.00013 -0.00011 0.00005 -0.00005 -0.00008 0.00004 -0.00033 0.00000 -0.00002 0.00003 0.00016 -0.00023 0.00007 -0.00006 -0.00003 0.00009 0.00019 -0.00018 -0.00001 -0.00019 0.00012 0.00008 -0.00005 0.00008 -0.00002 -0.00008 0.00015 -0.00007 -0.00004 0.00017 -0.00013 -0.00014 -0.00016 0.00031 -0.00015 0.00002 0.00013 0.00005 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="118">0.00228 0.00072 0.00081 0.00049 0.00071 -0.00049 0.00020 0.00010 -0.00062 -0.00001 0.00012 -0.00037 -0.00027 0.00012 -0.00008 -0.00005 -0.00011 -0.00010 -0.00011 -0.00060 -0.00021 -0.00033 -0.00008 -0.00006 -0.00020 -0.00058 0.00002 -0.00016 0.00015 0.00038 -0.00050 0.00011 -0.00002 -0.00008 0.00010 0.00040 -0.00040 0.00000 -0.00077 0.00055 0.00022 0.00006 -0.00037 0.00031 -0.00010 0.00004 0.00006 -0.00004 -0.00024 0.00027 -0.00057 -0.00060 0.00118 -0.00073 0.00065 0.00007 0.00005 0.00008 -0.00012 -0.00001 0.00010 -0.00009 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00057 -0.00226 -0.00222 -0.00053 -0.00055 -0.00072 0.00042 0.00050 -0.00057 0.00014 0.00039 -0.00061 -0.00013 -0.00041 0.00005 -0.00057 -0.00012 -0.00060 0.00003 0.00019 -0.00018 0.00045 -0.00007 -0.00016 0.00028 -0.00104 0.00003 -0.00008 0.00005 0.00038 -0.00069 0.00031 -0.00017 -0.00012 0.00029 0.00052 -0.00055 0.00002 -0.00051 0.00026 0.00025 -0.00025 0.00057 -0.00032 -0.00037 0.00086 -0.00049 -0.00020 0.00112 -0.00093 -0.00033 -0.00035 0.00068 -0.00028 -0.00039 0.00067 0.00023 -0.00017 -0.00005 0.00002 0.00005 -0.00006 0.00017 0.00014 -0.00016 -0.00013 -0.00016 -0.00016 0.00017 0.00014 -0.00003 -0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00285 -0.00154 -0.00141 -0.00005 0.00016 -0.00121 0.00062 0.00060 -0.00119 0.00013 0.00051 -0.00098 -0.00040 -0.00029 -0.00003 -0.00062 -0.00023 -0.00070 -0.00008 -0.00041 -0.00039 0.00011 -0.00015 -0.00022 0.00008 -0.00162 0.00004 -0.00024 0.00020 0.00076 -0.00119 0.00043 -0.00018 -0.00021 0.00039 0.00093 -0.00095 0.00002 -0.00128 0.00081 0.00048 -0.00019 0.00021 -0.00002 -0.00046 0.00090 -0.00043 -0.00023 0.00089 -0.00065 -0.00090 -0.00096 0.00185 -0.00100 0.00026 0.00074 0.00027 -0.00010 -0.00017 0.00001 0.00015 -0.00016 0.00020 0.00017 -0.00020 -0.00016 -0.00018 -0.00018 0.00019 0.00017 -0.00004 -0.00005 -0.00001 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00001 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.44206 3.46359 3.47174 2.66995 2.67772 2.67463 2.66979 2.66495 2.67083 2.66930 2.66453 2.65934 2.06761 2.66483 2.06650 2.66926 2.07067 2.66532 2.06736 2.65968 2.06500 2.67108 2.06814 2.06842 1.74430 2.14211 2.15374 2.04413 2.08531 2.18735 1.99733 2.09851 2.15385 2.04855 2.08078 2.18501 1.99602 2.10216 2.08319 2.10037 2.09963 2.10650 2.06398 2.11270 2.10454 2.08426 2.09438 2.09627 2.06102 2.12590 2.07291 2.08364 2.12663 2.06623 2.10736 2.10959 2.09092 2.08823 2.10403 2.09170 2.08892 2.10256 0.00177 -3.14014 -0.00178 3.14014 -0.00178 3.13992 0.00176 -3.13991 -0.00028 3.14120 -3.14156 -0.00007 -3.14118 0.00037 0.00012 -3.14152 3.14146 -0.00011 -0.00003 3.14158 0.00031 -3.14120 3.14157 0.00006 3.14117 -0.00037 -0.00011 3.14153 -3.14148 0.00010 0.00004 -3.14158 3.14153 -0.00006 -0.00001 3.14158 0.00009 -3.14154 -3.14153 0.00003 0.00006 -3.14154 -3.14159 0.00000 -0.00009 3.14154 3.14152 -0.00003 3.14155 -0.00001 -0.00004 3.14158 0.00004 -3.14159 -3.14155 0.00000</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">0.000552 0.000145 0.003354 0.000610</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.450181e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 4 6 5 7 5 8 9 7 10 11 12 16 13 17 14 18 15 19 13 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8199 1.8337 1.8379 1.4129 1.4169 1.416 1.4125 1.4099 1.414 1.4125 1.4097 1.4078 1.0943 1.4103 1.0936 1.4128 1.0959 1.4108 1.094 1.4077 1.093 1.4134 1.0945 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 5 2 2 5 3 3 4 2 2 7 3 3 6 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 9 9 12 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 7 5 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 17 17 14 18 18 15 19 19 8 13 13 12 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">99.9368 122.827 123.3977 117.134 119.4683 125.2824 114.5066 120.211 123.4173 117.3855 119.1972 125.1387 114.4179 120.4434 119.4314 120.2962 120.2724 120.7045 118.2456 121.0498 120.6079 119.3681 120.0239 120.1207 118.0369 121.8424 118.8207 119.4384 121.7409 118.4439 120.728 120.8281 119.7856 119.6521 120.5623 119.8452 119.6778 120.477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 7 7 3 3 6 6 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 1 1 8 8 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 8 7 10 4 9 6 11 3 9 3 9 12 16 12 16 13 17 13 17 3 11 3 11 14 18 14 18 15 19 15 19 1 13 1 13 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.0898 -179.926 -0.0908 179.9256 -0.0914 179.9143 0.0901 -179.9135 -0.0137 179.9803 -179.9975 -0.0034 -179.979 0.0194 0.0058 -179.9959 179.9929 -0.0059 -0.0017 179.9994 0.0158 -179.9804 179.9991 0.003 179.9791 -0.0187 -0.0052 179.997 -179.9949 0.0051 0.0017 -179.9983 179.9974 -0.0031 -0.0009 179.9985 0.0044 -179.9968 -179.9968 0.002 0.0028 -179.9974 -179.9994 0.0004 -0.0041 179.9982 179.9959 -0.0018 179.9975 -0.0013 -0.002 179.9992 0.0019 -180.0005 -179.9979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.0610"
                                 y3="0.7755"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="0.2450" y3="1.8571" z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.4383"
                                 y3="-1.3164"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.0480"
                                 y3="0.6490"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7980"
                                 y3="-0.7226"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.6750" y3="0.8150" z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5934"
                                 y3="-0.5769"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3763"
                                 y3="1.1023"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8704"
                                 y3="-1.6261"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9385"
                                 y3="1.4262"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7677"
                                 y3="-1.3436"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4395"
                                 y3="0.1988"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1863"
                                 y3="-1.1678"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1036"
                                 y3="0.6584"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.0181"
                                 y3="-0.7289"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.5863"
                                 y3="2.1711"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.6828"
                                 y3="-2.6975"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.0327"
                                 y3="2.5103"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7117"
                                 y3="-2.4298"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0003"
                                 y3="-1.8878"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.0746"
                                 y3="1.1445"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9213"
                                 y3="-1.3314"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.6457999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.415118 0.000000 5.883736 3.179382 0.000000 4.014994 1.769564 2.464120 0.000000 4.518570 2.782571 1.371509 1.394197 0.000000 6.736116 1.769427 2.464202 2.728055 2.912034 0.000000 6.790437 2.782542 1.371538 2.912014 2.395834 1.394290 0.000000 2.704517 2.727809 3.711076 1.403518 2.412735 4.061474 4.310247 0.000000 3.993446 4.075242 2.329380 2.419178 1.402268 4.304513 3.619217 2.774906 0.000000 8.025921 2.727750 3.711180 4.061554 4.310310 1.403566 2.412821 5.324661 5.695793 0.000000 8.110433 4.075353 2.329559 4.304651 3.619373 2.419411 1.402430 5.695890 4.646695 2.775061 0.000000 1.721001 4.040483 4.163312 2.433507 2.797589 5.151487 5.092327 1.395244 2.406727 6.495028 6.395962 0.000000 2.700170 4.574259 3.627645 2.805903 2.429441 5.250118 4.816087 2.410281 1.393425 6.651467 5.956595 1.389858 0.000000 9.165348 4.040505 4.163444 5.151609 5.092430 2.433644 2.797691 6.495087 6.395906 1.395341 2.406789 7.557089 7.515161 0.000000 9.202895 4.574242 3.627689 5.250141 4.816104 2.806020 2.429460 6.651439 5.956459 2.410393 1.393326 7.515080 7.217757 1.389932 0.000000 2.841099 2.848659 4.616369 2.164060 3.401693 4.471877 5.002139 1.089235 3.864096 5.574791 6.404563 2.148934 3.392382 6.858792 7.213051 0.000000 4.844994 4.945786 2.531107 3.406176 2.164047 4.859267 3.902618 3.862567 1.087700 6.193651 4.651881 3.387410 2.144876 6.689132 6.031223 4.951725 0.000000 8.277530 2.863206 4.623262 4.485148 5.012575 2.171956 3.406228 5.589253 6.414842 1.088185 3.863000 6.872584 7.225260 2.139243 3.385769 5.629229 7.025462 0.000000 8.407664 4.945920 2.531405 4.859460 3.902887 3.406387 2.164217 6.193826 4.652051 3.862664 1.087643 6.689305 6.031505 3.387383 2.144701 7.016914 4.402646 4.950518 0.000000 2.866749 5.660994 4.475229 3.892484 3.407700 6.286029 5.745254 3.402657 2.145918 7.689574 6.789844 2.160647 1.086737 8.494488 8.101715 4.298147 2.454877 8.294961 6.733848 0.000000 10.142315 4.881890 5.248935 6.142618 6.162264 3.415532 3.883552 7.451020 7.477249 2.154595 3.392998 8.566461 8.578415 1.085880 2.150772 7.729379 7.773251 2.456576 4.284731 9.568106 0.000000 10.202222 5.659887 4.483026 6.289239 5.751612 3.891722 3.412359 7.692715 6.798091 3.396447 2.153635 8.499676 8.109251 2.151264 1.085715 8.284417 6.743914 4.280826 2.467553 8.938933 2.480641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5654748 0.2526097 0.2175115</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.96633 -9.95845 -9.95279 -9.92830 -9.92156 -9.92119 -9.92089 -9.91452 -9.91301 -9.91217 -9.19375 -7.72086 -7.01914 -7.00555 -7.00504 -5.74391 -5.73844 -5.72960 -1.03538 -0.84137 -0.81550 -0.80168 -0.75688 -0.71707 -0.70649 -0.67702 -0.64664 -0.60387 -0.58567 -0.56653 -0.53141 -0.52004 -0.47478 -0.45272 -0.44453 -0.43799 -0.42362 -0.40998 -0.40509 -0.39719 -0.36801 -0.36619 -0.36347 -0.34285 -0.34050 -0.33629 -0.32735 -0.31682 -0.29641 -0.28286 -0.27783 -0.25274 -0.24082 -0.21626 -0.17657</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.06136 -0.05513 -0.04917 -0.01767 -0.00459 0.01234 0.03580 0.08566 0.09736 0.10553 0.11107 0.12275 0.13188 0.13613 0.14674 0.15139 0.15699 0.17567 0.19480 0.21212 0.21993 0.22898 0.23797 0.24569 0.26796 0.26848 0.27273 0.29178 0.30287 0.30302 0.31987 0.32441 0.32693 0.33184 0.33712 0.35266 0.35490 0.36441 0.36693 0.37593 0.37894 0.38582 0.39380 0.39647 0.40246 0.40558 0.41221 0.41774 0.43704 0.44751 0.44878 0.46178 0.46283 0.47975 0.50763 0.52113 0.53064 0.57448 0.57818 0.59109 0.59686 0.61932 0.62633 0.63578 0.64543 0.67886 0.68567 0.69729 0.71247 0.73235 0.75584 0.79359 0.81003 0.84307 0.85858 0.87849 0.90738 0.93473 0.94926 0.95382 0.96337 0.97875 0.99684 1.02782 1.05033 1.05843 1.10807 1.13134 1.16166 1.17787 1.19408 1.24012 1.28095 1.31144 1.44106 1.49766 1.77575 5.09947 5.14390 5.28205 5.86627 5.89932 5.89976 7.53321 8.85690 22.25074 22.28521 22.50531 22.52864 22.55898 22.57373 22.63086 22.65971 22.66499 22.68566 22.78035 22.78894 41.54717 191.81959 217.77293</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="180">-100.71262 -88.11660 -18.82529 -9.98648 -9.98424 -9.96633 -9.95845 -9.95279 -9.92830 -9.92156 -9.92119 -9.92089 -9.91452 -9.91301 -9.91217 -9.19375 -7.72086 -7.01914 -7.00555 -7.00504 -5.74391 -5.73844 -5.72960 -1.03538 -0.84137 -0.81550 -0.80168 -0.75688 -0.71707 -0.70649 -0.67702 -0.64664 -0.60387 -0.58567 -0.56653 -0.53141 -0.52004 -0.47478 -0.45272 -0.44453 -0.43799 -0.42362 -0.40998 -0.40509 -0.39719 -0.36801 -0.36619 -0.36347 -0.34285 -0.34050 -0.33629 -0.32735 -0.31682 -0.29641 -0.28286 -0.27783 -0.25274 -0.24082 -0.21626 -0.17657 -0.06136 -0.05513 -0.04917 -0.01767 -0.00459 0.01234 0.03580 0.08566 0.09736 0.10553 0.11107 0.12275 0.13188 0.13613 0.14674 0.15139 0.15699 0.17567 0.19480 0.21212 0.21993 0.22898 0.23797 0.24569 0.26796 0.26848 0.27273 0.29178 0.30287 0.30302 0.31987 0.32441 0.32693 0.33184 0.33712 0.35266 0.35490 0.36441 0.36693 0.37593 0.37894 0.38582 0.39380 0.39647 0.40246 0.40558 0.41221 0.41774 0.43704 0.44751 0.44878 0.46178 0.46283 0.47975 0.50763 0.52113 0.53064 0.57448 0.57818 0.59109 0.59686 0.61932 0.62633 0.63578 0.64543 0.67886 0.68567 0.69729 0.71247 0.73235 0.75584 0.79359 0.81003 0.84307 0.85858 0.87849 0.90738 0.93473 0.94926 0.95382 0.96337 0.97875 0.99684 1.02782 1.05033 1.05843 1.10807 1.13134 1.16166 1.17787 1.19408 1.24012 1.28095 1.31144 1.44106 1.49766 1.77575 5.09947 5.14390 5.28205 5.86627 5.89932 5.89976 7.53321 8.85690 22.25074 22.28521 22.50531 22.52864 22.55898 22.57373 22.63086 22.65971 22.66499 22.68566 22.78035 22.78894 41.54717 191.81959 217.77293</array>
                     <matrix cols="180"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  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="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">0.74381 1.22405 0.97433 1.00991 1.08813 0.92215 1.78514 1.80138 1.80248 0.22811 0.22698 0.22756 0.70667 0.91108 0.91773 0.56434 0.90220 0.96351 0.74102 1.22737 0.97772 1.00650 1.08504 0.84478 1.78920 1.79692 1.81135 0.21153 0.21076 0.20870 0.59296 0.68741 0.86769 0.22744 0.49968 0.91377 1.13217 0.85945 0.93909 0.88853 0.98758 1.20612 1.29940 0.11176 0.37188 0.45803 1.17424 0.81396 0.73874 0.63605 0.90966 0.89454 0.84663 0.04643 -0.01758 0.28318 1.17429 0.81395 0.77158 0.23346 0.80343 0.93004 0.85657 -0.05599 -0.18237 0.18258 1.17424 0.81396 0.73906 0.63310 0.89930 0.90194 0.85139 0.04002 0.00325 0.28483 1.17430 0.81393 0.77266 0.23352 0.82346 0.91053 0.85301 -0.08091 -0.14142 0.18278 1.17429 0.81404 0.74602 0.53612 0.89524 0.94978 0.80036 -0.04470 0.17447 0.21215 1.17431 0.81407 0.75159 0.53703 0.91442 0.94657 0.78261 0.00182 0.19927 0.23883 1.17433 0.81408 0.75131 0.53313 0.90438 0.95040 0.78088 -0.02745 0.17638 0.22591 1.17431 0.81407 0.75133 0.53595 0.91385 0.94820 0.78230 0.01097 0.20389 0.24025 1.17433 0.81401 0.75086 0.60685 0.81591 0.94745 0.84928 -0.05464 0.01857 0.25176 1.17433 0.81409 0.75275 0.49673 0.94068 0.91730 0.78207 0.09522 -0.01220 0.22930 1.17436 0.81415 0.75510 0.50849 0.93752 0.92551 0.76939 0.11990 -0.00256 0.23937 1.17437 0.81415 0.75649 0.50338 0.93750 0.93056 0.76259 0.09032 0.00308 0.24176 0.51301 0.22187 0.51354 0.21812 0.51720 0.23543 0.51467 0.22078 0.51509 0.22448 0.51918 0.24097 0.51929 0.23979</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9307 -0.6901 -0.0016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0504</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.8030 -92.2206 -105.3564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6105 -0.0083 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3237 4.9060 -8.2297 3.6105 -0.0083 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">178.6494 -61.2593 0.0045 32.1711 -31.1854 -0.0366 26.2068 -18.9846 -0.0096 -0.0091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4980.9462 -895.3541 -117.4332 129.1557 -0.3527 80.3403 -0.0414 -0.0851 -0.0572 -908.1526 -940.0734 -195.3330 0.0053 -0.0530 17.2798</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.188136"
                                 y3="0.811542"
                                 z3="-0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.242867"
                                 y3="1.917225"
                                 z3="0.002159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.443549"
                                 y3="-1.33994"
                                 z3="0.001641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.08577"
                                 y3="0.653477"
                                 z3="0.000788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.835786"
                                 y3="-0.740277"
                                 z3="0.000834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.720342"
                                 y3="0.824072"
                                 z3="0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.644378"
                                 y3="-0.587857"
                                 z3="0.000616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.418855"
                                 y3="1.120313"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.909814"
                                 y3="-1.653684"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.988584"
                                 y3="1.445858"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.819629"
                                 y3="-1.366418"
                                 z3="-0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.476975"
                                 y3="0.191753"
                                 z3="-0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.243969"
                                 y3="-1.196484"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.169791"
                                 y3="0.670701"
                                 z3="-0.001384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.083777"
                                 y3="-0.74009"
                                 z3="-0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.627598"
                                 y3="2.194567"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.679951"
                                 y3="-2.722815"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.050724"
                                 y3="2.539969"
                                 z3="-0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.715033"
                                 y3="-2.455454"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.076841"
                                 y3="-1.904213"
                                 z3="-0.001007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.144354"
                                 y3="1.168839"
                                 z3="-0.002156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.991668"
                                 y3="-1.351685"
                                 z3="-0.001884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.6457999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.542414 0.000000 6.028662 3.263342 0.000000 4.105411 1.833668 2.512475 0.000000 4.620725 2.868068 1.412903 1.415995 0.000000 6.908490 1.837912 2.512598 2.811293 2.996828 0.000000 6.974351 2.870482 1.416905 2.999102 2.484843 1.413970 0.000000 2.786442 2.778460 3.774415 1.412463 2.442929 4.149785 4.407687 0.000000 4.101797 4.169584 2.374185 2.449906 1.409910 4.395146 3.710561 2.820316 0.000000 8.201288 2.785885 3.773312 4.150691 4.405111 1.412465 2.437804 5.417230 5.796677 0.000000 8.298663 4.173969 2.376228 4.396830 3.708654 2.450852 1.409743 5.798754 4.738159 2.817347 0.000000 1.819949 4.100547 4.209109 2.435375 2.800814 5.235641 5.180352 1.407779 2.421080 6.586063 6.486533 0.000000 2.794988 4.674742 3.690308 2.842565 2.451014 5.359760 4.926090 2.459342 1.410320 6.769541 6.065978 1.407656 0.000000 9.358987 4.120020 4.234096 5.255590 5.200641 2.454246 2.821646 6.603969 6.508791 1.412840 2.443930 7.661750 7.645274 0.000000 9.400848 4.670538 3.689321 5.354087 4.919563 2.834154 2.444145 6.763529 6.062820 2.444958 1.410800 7.617959 7.341945 1.413412 0.000000 2.910175 2.883833 4.682380 2.179952 3.438589 4.558820 5.098201 1.094347 3.914619 5.665868 6.507910 2.175478 3.446613 6.966107 7.324941 0.000000 4.979863 5.022669 2.534087 3.428177 2.154779 4.913492 3.950849 3.913516 1.093562 6.258838 4.699578 3.424033 2.185369 6.762798 6.095224 5.007861 0.000000 8.418212 2.876088 4.674513 4.546366 5.085763 2.171226 3.429447 5.650816 6.495665 1.095874 3.913217 6.937217 7.320126 2.178640 3.438894 5.688817 7.076453 0.000000 8.551804 5.023140 2.530616 4.910352 3.943368 3.427054 2.152725 6.256430 4.693831 3.910890 1.094047 6.734142 6.090543 3.448067 2.194523 7.082824 4.403109 5.006690 0.000000 2.934331 5.767432 4.555473 3.935516 3.443717 6.407096 5.870702 3.449156 2.181461 7.819413 6.917407 2.180118 1.092958 8.639278 8.243232 4.347448 2.532823 8.399580 6.814208 0.000000 10.338666 4.958294 5.328373 6.251404 6.277484 3.441326 3.916098 7.563365 7.597889 2.173496 3.439750 8.676520 8.715430 1.094493 2.183767 7.839346 7.855961 2.502656 4.363153 9.719778 0.000000 10.407111 5.765145 4.548136 6.399682 5.859441 3.928803 3.433335 7.811954 6.908086 3.440726 2.172090 8.608142 8.237099 2.183009 1.094676 8.404113 6.811058 4.348820 2.530094 9.085326 2.525144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4973849 0.2425988 0.2087743</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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 6328 NPrTT= 31709 LenC2= 5572 LenP2D= 18423.</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= 180 RedAO= T EigKep= 5.69D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22.</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">-1393.64376841801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.67975319041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035984772400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.87024059846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190487408051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.85920739375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011033204708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92001239964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060805005889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92228495657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002272556931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92255106096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266104386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92259419218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043131225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92259786214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003669959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262849223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030630086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262846028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262854937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262880019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262880605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262880638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262880643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.92262880643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1393.92262881</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.389965093390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.477811353207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598064726618e+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=135772929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117954 IEndB=      117954 NGot=   402653184 MDV=   269845036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845036 LenY=   269812195</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=  16290 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">7.59605121e-01 -2.71512434e-01 -6.20154395e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042177797 0.015777088 -0.000021502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781436 0.038450217 0.000040061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317517 -0.020122203 0.000038734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012221046 -0.002865641 -0.000005649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022415098 -0.010450006 -0.000004911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011250393 -0.000722619 -0.000011322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026564150 -0.005740360 -0.000020014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257019 0.010385058 -0.000008555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330773 -0.004509413 -0.000018247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350324 0.007515415 -0.000015278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000904218 -0.008679707 -0.000004251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029089490 -0.006242571 0.000029725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006394214 -0.013428665 -0.000001256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009362063 0.009590484 -0.000004180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006975705 -0.009109421 0.000008568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230458 0.004289155 -0.000003896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004565882 -0.002959649 0.000002346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988983 0.005457169 0.000004986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005233813 -0.004025338 0.000002501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004610081 -0.002180610 0.000000453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804069 0.003715972 -0.000001849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004521056 -0.004144355 -0.000006464</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042177797</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010639889</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">-1393.93629865765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93634823872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049581074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93634104867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007190055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635679682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015748152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635724615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635728951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635729762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635729788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635729797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93635729798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1393.93635730</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.388927788480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.433238081869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576450827657e+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=135772929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117954 IEndB=      117954 NGot=   402653184 MDV=   269845036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845036 LenY=   269812195</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=  16290 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="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-100.709134 -88.121436 -18.825104 -9.993527 -9.990029 -9.976593 -9.967368 -9.960713 -9.936319 -9.931489 -9.930071 -9.927629 -9.922490 -9.922034 -9.920777 -9.188159 -7.722826 -7.014013 -7.000100 -6.999823 -5.746117 -5.741230 -5.731584 -1.007762 -0.825275 -0.805482 -0.782719 -0.746637 -0.712199 -0.702624 -0.677086 -0.645306 -0.595462 -0.581468 -0.565297 -0.526472 -0.519391 -0.468264 -0.448597 -0.439585 -0.435601 -0.414148 -0.409481 -0.404701 -0.397004 -0.367425 -0.361429 -0.361031 -0.340717 -0.337637 -0.332974 -0.327804 -0.306590 -0.299442 -0.279737 -0.275055 -0.253453 -0.242430 -0.219516 -0.182556 -0.066665 -0.060574 -0.054065 -0.031431 -0.028365 -0.016940 0.004694 0.076122 0.076133 0.093589 0.102318 0.119718 0.126248 0.130167 0.136344 0.140921 0.146497 0.163414 0.183737 0.201976 0.211661 0.223046 0.227668 0.247104 0.258513 0.265661 0.266961 0.282009 0.297036 0.302837 0.318962 0.322420 0.323342 0.329018 0.338541 0.345079 0.349798 0.356591 0.362636 0.364241 0.378237 0.379412 0.390242 0.393340 0.394185 0.396511 0.407458 0.409464 0.426510 0.442822 0.443565 0.447819 0.459066 0.472685 0.502991 0.507272 0.524597 0.565688 0.567853 0.588182 0.591276 0.594880 0.601107 0.614161 0.631528 0.664996 0.682235 0.684928 0.711570 0.726570 0.740861 0.790008 0.802188 0.838092 0.844749 0.869346 0.898246 0.924750 0.937923 0.949904 0.958844 0.969457 0.987555 1.020541 1.043086 1.052298 1.097645 1.122815 1.157042 1.174134 1.182521 1.239629 1.274023 1.300544 1.425168 1.483271 1.751222 5.096570 5.135865 5.262223 5.869261 5.901250 5.904040 7.501695 8.805294 22.240449 22.271428 22.491518 22.519339 22.549089 22.565141 22.610971 22.648515 22.652756 22.668969 22.755637 22.764979 41.536011 191.775919 217.706797</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">137.016886 121.095850 29.115275 15.956015 15.956021 15.956606 15.954484 15.954449 15.954110 15.955049 15.954365 15.955078 15.954429 15.956051 15.956154 21.398079 18.392352 20.478943 20.497646 20.497593 17.451852 17.459750 17.473574 2.545573 1.789889 1.625604 2.353663 1.879131 1.814039 1.756115 1.930271 2.022847 1.806559 1.563087 1.539942 1.612386 1.622441 1.339275 1.369526 1.759816 1.441133 1.312845 1.338664 1.372385 1.446727 1.521080 1.853988 1.091263 1.783223 1.847306 1.395572 1.676145 1.634039 1.975458 1.497159 2.394968 1.164559 1.547259 1.580315 1.919031 1.503684 1.492848 1.443204 2.380776 1.794447 2.298377 2.632735 2.510756 1.806573 1.928013 1.633829 1.224091 1.375224 1.300607 1.523015 1.537284 1.415600 1.692985 1.421684 1.772290 1.019617 1.248308 1.270688 1.265424 1.400500 1.333416 1.285077 1.524338 1.414567 1.352205 1.384143 1.933127 1.355901 1.610795 1.679756 1.704744 1.431082 1.779852 2.067218 1.510226 1.891712 1.870075 1.983805 1.593144 1.924335 2.291439 1.540710 2.186813 2.383208 2.351839 1.492664 2.262324 1.475471 2.073217 2.490424 2.509447 1.534205 2.376195 2.180715 2.659554 1.962142 3.146049 3.316772 2.607207 2.816151 2.702935 2.381517 3.208726 2.729098 2.539709 2.315715 2.853884 2.738920 2.615617 2.596638 2.764346 2.859994 2.881105 2.863172 2.907412 2.826504 3.010314 3.028221 2.995722 2.959131 3.154553 3.328169 2.706656 2.987940 2.815806 2.681811 2.989343 2.774758 2.743865 2.999269 3.123145 5.452400 13.837558 13.881060 13.876080 16.518671 16.517874 16.575747 29.834236 34.860429 57.406849 57.407658 57.405848 57.406751 57.407468 57.404861 57.393110 57.396074 57.399374 57.397476 57.383363 57.385682 105.842311 495.370391 561.924210</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.388927788480D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT610.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T07:59:31.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S O C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.000441 0.300174 -0.254016 -0.325838 0.472475 -0.341096 0.458139 -0.257783 -0.360529 -0.283356 -0.375119 -0.174381 -0.190260 -0.241228 -0.214204 0.265124 0.268338 0.247366 0.264547 0.260433 0.239852 0.240922</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="55">-9.97659 -9.96737 -9.96071 -9.93632 -9.93149 -9.93007 -9.92763 -9.92249 -9.92203 -9.92078 -9.18816 -7.72283 -7.01401 -7.00010 -6.99982 -5.74612 -5.74123 -5.73158 -1.00776 -0.82528 -0.80548 -0.78272 -0.74664 -0.71220 -0.70262 -0.67709 -0.64531 -0.59546 -0.58147 -0.56530 -0.52647 -0.51939 -0.46826 -0.44860 -0.43958 -0.43560 -0.41415 -0.40948 -0.40470 -0.39700 -0.36743 -0.36143 -0.36103 -0.34072 -0.33764 -0.33297 -0.32780 -0.30659 -0.29944 -0.27974 -0.27505 -0.25345 -0.24243 -0.21952 -0.18256</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.06666 -0.06057 -0.05406 -0.03143 -0.02836 -0.01694 0.00469 0.07612 0.07613 0.09359 0.10232 0.11972 0.12625 0.13017 0.13634 0.14092 0.14650 0.16341 0.18374 0.20198 0.21166 0.22305 0.22767 0.24710 0.25851 0.26566 0.26696 0.28201 0.29704 0.30284 0.31896 0.32242 0.32334 0.32902 0.33854 0.34508 0.34980 0.35659 0.36264 0.36424 0.37824 0.37941 0.39024 0.39334 0.39419 0.39651 0.40746 0.40946 0.42651 0.44282 0.44357 0.44782 0.45907 0.47268 0.50299 0.50727 0.52460 0.56569 0.56785 0.58818 0.59128 0.59488 0.60111 0.61416 0.63153 0.66500 0.68224 0.68493 0.71157 0.72657 0.74086 0.79001 0.80219 0.83809 0.84475 0.86935 0.89825 0.92475 0.93792 0.94990 0.95884 0.96946 0.98755 1.02054 1.04309 1.05230 1.09765 1.12281 1.15704 1.17413 1.18252 1.23963 1.27402 1.30054 1.42517 1.48327 1.75122 5.09657 5.13587 5.26222 5.86926 5.90125 5.90404 7.50169 8.80529 22.24045 22.27143 22.49152 22.51934 22.54909 22.56514 22.61097 22.64852 22.65276 22.66897 22.75564 22.76498 41.53601 191.77592 217.70680</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="180">-100.70913 -88.12144 -18.82510 -9.99353 -9.99003 -9.97659 -9.96737 -9.96071 -9.93632 -9.93149 -9.93007 -9.92763 -9.92249 -9.92203 -9.92078 -9.18816 -7.72283 -7.01401 -7.00010 -6.99982 -5.74612 -5.74123 -5.73158 -1.00776 -0.82528 -0.80548 -0.78272 -0.74664 -0.71220 -0.70262 -0.67709 -0.64531 -0.59546 -0.58147 -0.56530 -0.52647 -0.51939 -0.46826 -0.44860 -0.43958 -0.43560 -0.41415 -0.40948 -0.40470 -0.39700 -0.36743 -0.36143 -0.36103 -0.34072 -0.33764 -0.33297 -0.32780 -0.30659 -0.29944 -0.27974 -0.27505 -0.25345 -0.24243 -0.21952 -0.18256 -0.06666 -0.06057 -0.05406 -0.03143 -0.02836 -0.01694 0.00469 0.07612 0.07613 0.09359 0.10232 0.11972 0.12625 0.13017 0.13634 0.14092 0.14650 0.16341 0.18374 0.20198 0.21166 0.22305 0.22767 0.24710 0.25851 0.26566 0.26696 0.28201 0.29704 0.30284 0.31896 0.32242 0.32334 0.32902 0.33854 0.34508 0.34980 0.35659 0.36264 0.36424 0.37824 0.37941 0.39024 0.39334 0.39419 0.39651 0.40746 0.40946 0.42651 0.44282 0.44357 0.44782 0.45907 0.47268 0.50299 0.50727 0.52460 0.56569 0.56785 0.58818 0.59128 0.59488 0.60111 0.61416 0.63153 0.66500 0.68224 0.68493 0.71157 0.72657 0.74086 0.79001 0.80219 0.83809 0.84475 0.86935 0.89825 0.92475 0.93792 0.94990 0.95884 0.96946 0.98755 1.02054 1.04309 1.05230 1.09765 1.12281 1.15704 1.17413 1.18252 1.23963 1.27402 1.30054 1.42517 1.48327 1.75122 5.09657 5.13587 5.26222 5.86926 5.90125 5.90404 7.50169 8.80529 22.24045 22.27143 22.49152 22.51934 22.54909 22.56514 22.61097 22.64852 22.65276 22.66897 22.75564 22.76498 41.53601 191.77592 217.70680</array>
                        <matrix cols="180"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74383 1.22402 0.97461 1.01032 1.08871 0.92805 1.78405 1.80087 1.80261 0.22872 0.22739 0.22786 0.68596 0.90006 0.91574 0.60507 0.92148 0.98113 0.74107 1.22730 0.97854 1.00626 1.08889 0.86376 1.78822 1.79519 1.81161 0.21194 0.21134 0.20896 0.57584 0.65985 0.86683 0.26742 0.52094 0.93448 1.13227 0.85940 0.94166 0.90824 0.96342 1.18761 1.29834 0.14884 0.38494 0.47058 1.17434 0.81398 0.73734 0.65359 0.88765 0.87658 0.83441 0.05264 -0.04044 0.28025 1.17438 0.81398 0.77025 0.28375 0.78594 0.91660 0.84750 -0.05033 -0.18912 0.18903 1.17434 0.81399 0.73759 0.64827 0.87566 0.88486 0.83881 0.04740 -0.02039 0.28113 1.17440 0.81396 0.77155 0.28829 0.80357 0.89683 0.84486 -0.07746 -0.15372 0.19055 1.17432 0.81406 0.74797 0.54698 0.88789 0.94929 0.79416 -0.03918 0.17031 0.21736 1.17434 0.81410 0.75174 0.54766 0.90490 0.94289 0.78064 0.00462 0.18813 0.24197 1.17437 0.81410 0.75193 0.54623 0.89729 0.94519 0.77519 -0.03024 0.17115 0.23139 1.17435 0.81410 0.75153 0.54822 0.90462 0.94404 0.77948 0.01320 0.18961 0.24283 1.17448 0.81402 0.74853 0.64344 0.77260 0.92868 0.83883 -0.04038 -0.02156 0.25145 1.17437 0.81414 0.75322 0.51746 0.93329 0.90915 0.77756 0.09918 -0.00365 0.23254 1.17440 0.81419 0.75485 0.52388 0.92968 0.91389 0.76492 0.11991 0.00023 0.24380 1.17441 0.81418 0.75611 0.52109 0.92862 0.91991 0.75786 0.09193 0.00463 0.24533 0.50917 0.22268 0.50978 0.22334 0.51351 0.24322 0.51071 0.22694 0.51063 0.22750 0.51475 0.24964 0.51476 0.24844</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S O C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.050479 0.241563 -0.295311 -0.270349 0.458028 -0.281663 0.447163 -0.263158 -0.350996 -0.276611 -0.361976 -0.110087 -0.207254 -0.239737 -0.214072 0.268153 0.266880 0.243272 0.262354 0.261870 0.235612 0.236796</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.29308957e-01 -2.98015392e-01 -7.84028072e-04</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">2.3621 -0.7575 -0.0020</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4806</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.9550 -91.6751 -106.2661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2894 -0.0096 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6771 5.9570 -8.6340 4.2894 -0.0096 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">200.4266 -63.1779 -0.0087 33.7101 -35.2335 -0.0401 27.7377 -20.0344 -0.0153 -0.0072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5238.0364 -927.4377 -119.2141 154.2945 -0.4393 88.8411 -0.0562 -0.1411 -0.0830 -943.9237 -983.9086 -203.5105 -0.0011 -0.0717 19.8548</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">-1393.9363573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.142E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.985E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9903421,4.42885,-6.4191921,3.1890493,-0.0071049,0.0020782</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H7Cl1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.929309 -0.2980154 -0.000784</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.18813638"
                        y3="0.81154161"
                        z3="-0.00158709">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000470156 0.000155533 -0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016901 -0.000715092 0.000002959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025266 -0.000330709 0.000009374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000606030 -0.000312330 -0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000297579 0.000929649 -0.000003996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000301121 -0.000267779 -0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000422487 0.000850317 -0.000004831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000634039 0.000263336 -0.000001559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000159830 -0.000169129 -0.000001249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000131775 0.000092440 -0.000000618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000200862 -0.000054499 -0.000001949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.001232278 -0.000200545 0.000000571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000277836 -0.000065906 0.000000874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000231476 0.000215181 0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000188991 -0.000285180 0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002104 -0.000117383 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000044647 -0.000001442 -0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000099371 -0.000076946 -0.000000528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000147117 0.000016952 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000123914 0.000026889 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000047068 -0.000021594 -0.000000167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000050805 0.000068237 0.000000464</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.24286703"
                        y3="1.91722517"
                        z3="0.00215876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.44354882"
                        y3="-1.33994021"
                        z3="0.00164121"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.08577015"
                        y3="0.65347673"
                        z3="0.00078771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.83578629"
                        y3="-0.74027691"
                        z3="0.00083357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72034238"
                        y3="0.82407162"
                        z3="0.0005206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64437754"
                        y3="-0.58785675"
                        z3="0.00061629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4188551"
                        y3="1.12031309"
                        z3="-0.00001428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90981394"
                        y3="-1.65368352"
                        z3="0.00015742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98858437"
                        y3="1.44585804"
                        z3="-0.00053894"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.81962878"
                        y3="-1.36641807"
                        z3="-0.00027098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47697466"
                        y3="0.19175328"
                        z3="-0.00063037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24396883"
                        y3="-1.196484"
                        z3="-0.00053525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16979068"
                        y3="0.67070148"
                        z3="-0.0013839"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08377676"
                        y3="-0.74009049"
                        z3="-0.00122791"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.62759752"
                        y3="2.19456674"
                        z3="-0.00012795"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.67995149"
                        y3="-2.7228146"
                        z3="0.0002046"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.05072442"
                        y3="2.53996927"
                        z3="-0.00066596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.71503324"
                        y3="-2.45545376"
                        z3="-0.00019013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.07684142"
                        y3="-1.90421257"
                        z3="-0.00100716"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.14435394"
                        y3="1.16883892"
                        z3="-0.00215637"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99166781"
                        y3="-1.35168505"
                        z3="-0.00188386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.6457999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H7ClOS)]</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="-5.18814"
                        y3="0.81154"
                        z3="-0.00159"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.24287"
                        y3="1.91723"
                        z3="0.00216"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.44355"
                        y3="-1.33994"
                        z3="0.00164"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.08577"
                        y3="0.65348"
                        z3="0.00079"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.83579"
                        y3="-0.74028"
                        z3="0.00083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72034"
                        y3="0.82407"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64438"
                        y3="-0.58786"
                        z3="0.00062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.41886"
                        y3="1.12031"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90981"
                        y3="-1.65368"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98858"
                        y3="1.44586"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.81963"
                        y3="-1.36642"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47698"
                        y3="0.19175"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24397"
                        y3="-1.19648"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16979"
                        y3="0.6707"
                        z3="-0.00138"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08378"
                        y3="-0.74009"
                        z3="-0.00123"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6276"
                        y3="2.19457"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.67995"
                        y3="-2.72282"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.05072"
                        y3="2.53997"
                        z3="-0.00067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.71503"
                        y3="-2.45545"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.07684"
                        y3="-1.90421"
                        z3="-0.00101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.14435"
                        y3="1.16884"
                        z3="-0.00216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99167"
                        y3="-1.35169"
                        z3="-0.00188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.6457999999999</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/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/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-19983.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=000139114-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">000139114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001237 0.000294 0.005085 0.001599</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.794126e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1073.9231137866</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-5.188136"
                                 y3="0.811542"
                                 z3="-0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.242867"
                                 y3="1.917225"
                                 z3="0.002159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.443549"
                                 y3="-1.33994"
                                 z3="0.001641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.08577"
                                 y3="0.653477"
                                 z3="0.000788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.835786"
                                 y3="-0.740277"
                                 z3="0.000834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.720342"
                                 y3="0.824072"
                                 z3="0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.644378"
                                 y3="-0.587857"
                                 z3="0.000616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.418855"
                                 y3="1.120313"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.909814"
                                 y3="-1.653684"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.988584"
                                 y3="1.445858"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.819629"
                                 y3="-1.366418"
                                 z3="-0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.476975"
                                 y3="0.191753"
                                 z3="-0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.243969"
                                 y3="-1.196484"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.169791"
                                 y3="0.670701"
                                 z3="-0.001384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.083777"
                                 y3="-0.74009"
                                 z3="-0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.627598"
                                 y3="2.194567"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.679951"
                                 y3="-2.722815"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.050724"
                                 y3="2.539969"
                                 z3="-0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.715033"
                                 y3="-2.455454"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.076841"
                                 y3="-1.904213"
                                 z3="-0.001007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.144354"
                                 y3="1.168839"
                                 z3="-0.002156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.991668"
                                 y3="-1.351685"
                                 z3="-0.001884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.6457999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.542413 0.000000 6.028662 3.263341 0.000000 4.105411 1.833668 2.512475 0.000000 4.620725 2.868067 1.412903 1.415995 0.000000 6.908490 1.837911 2.512598 2.811293 2.996828 0.000000 6.974351 2.870483 1.416905 2.999103 2.484843 1.413971 0.000000 2.786442 2.778460 3.774414 1.412463 2.442929 4.149784 4.407687 0.000000 4.101797 4.169584 2.374185 2.449906 1.409911 4.395146 3.710562 2.820316 0.000000 8.201287 2.785885 3.773311 4.150690 4.405110 1.412465 2.437804 5.417230 5.796677 0.000000 8.298663 4.173969 2.376228 4.396830 3.708654 2.450853 1.409742 5.798754 4.738159 2.817347 0.000000 1.819948 4.100547 4.209109 2.435375 2.800814 5.235641 5.180352 1.407779 2.421081 6.586064 6.486534 0.000000 2.794987 4.674742 3.690308 2.842566 2.451014 5.359760 4.926090 2.459342 1.410320 6.769541 6.065979 1.407655 0.000000 9.358987 4.120020 4.234096 5.255590 5.200641 2.454247 2.821645 6.603969 6.508791 1.412841 2.443930 7.661751 7.645274 0.000000 9.400847 4.670538 3.689321 5.354087 4.919563 2.834154 2.444145 6.763529 6.062820 2.444957 1.410800 7.617959 7.341945 1.413411 0.000000 2.910174 2.883833 4.682380 2.179952 3.438590 4.558820 5.098202 1.094347 3.914620 5.665868 6.507910 2.175478 3.446613 6.966108 7.324941 0.000000 4.979864 5.022669 2.534087 3.428177 2.154779 4.913492 3.950849 3.913517 1.093562 6.258838 4.699578 3.424033 2.185369 6.762798 6.095224 5.007862 0.000000 8.418211 2.876087 4.674512 4.546365 5.085762 2.171226 3.429447 5.650816 6.495665 1.095874 3.913217 6.937216 7.320126 2.178640 3.438893 5.688817 7.076453 0.000000 8.551804 5.023140 2.530615 4.910352 3.943368 3.427054 2.152724 6.256430 4.693831 3.910891 1.094047 6.734142 6.090543 3.448067 2.194524 7.082824 4.403109 5.006689 0.000000 2.934332 5.767432 4.555473 3.935516 3.443717 6.407095 5.870702 3.449156 2.181461 7.819412 6.917407 2.180118 1.092958 8.639278 8.243232 4.347448 2.532823 8.399580 6.814207 0.000000 10.338666 4.958294 5.328373 6.251404 6.277484 3.441327 3.916098 7.563365 7.597890 2.173496 3.439750 8.676521 8.715430 1.094493 2.183766 7.839347 7.855960 2.502656 4.363153 9.719778 0.000000 10.407111 5.765145 4.548136 6.399682 5.859441 3.928804 3.433335 7.811954 6.908087 3.440726 2.172090 8.608142 8.237099 2.183009 1.094676 8.404113 6.811057 4.348820 2.530094 9.085326 2.525144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H7ClOS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.817286"
                                 y3="-0.472709"
                                 z3="0.001627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.577234"
                                 y3="-1.74451"
                                 z3="-0.002119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.877761"
                                 y3="1.504964"
                                 z3="-0.001601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.712002"
                                 y3="-0.440591"
                                 z3="-0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.419371"
                                 y3="0.944837"
                                 z3="-0.000794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.087555"
                                 y3="-0.697205"
                                 z3="-0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.054949"
                                 y3="0.71639"
                                 z3="-0.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.058783"
                                 y3="-0.866304"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.464867"
                                 y3="1.890768"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.336121"
                                 y3="-1.357612"
                                 z3="0.000579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.253535"
                                 y3="1.458524"
                                 z3="0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.087914"
                                 y3="0.094285"
                                 z3="0.00067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.812422"
                                 y3="1.474719"
                                 z3="0.000575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.540556"
                                 y3="-0.619063"
                                 z3="0.001424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.49787"
                                 y3="0.793703"
                                 z3="0.001268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.300389"
                                 y3="-1.933647"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.202308"
                                 y3="2.952343"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.364662"
                                 y3="-2.453114"
                                 z3="0.000706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.182403"
                                 y3="2.550257"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.623187"
                                 y3="2.20767"
                                 z3="0.001047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.499376"
                                 y3="-1.146869"
                                 z3="0.002196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.424099"
                                 y3="1.377153"
                                 z3="0.001924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 7 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.6457999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4973849 0.2425988 0.2087743</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= 6328 NPrTT= 31709 LenC2= 5572 LenP2D= 18423.</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= 180 RedAO= T EigKep= 5.69D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22.</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">-1393.68569279029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.70659180045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020899010164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.88506601203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178474211583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.87193057336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013135438674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93267454417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060743970806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93596624539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003291701221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93631769430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351448916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93636822182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050527512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93637189119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003669372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638211696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010225768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638212811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638217137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638246279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638247044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638247071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638247077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93638247077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1393.93638247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.388927640816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.433237825058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576450687985e+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=135773221.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118246 IEndB=      118246 NGot=   939524096 MDV=   806715656</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715656 LenY=   806682815</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=  16290 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523692 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=135661760.</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= 16290 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.04D-14 1.45D-09 XBig12= 6.28D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.04D-14 1.45D-09 XBig12= 8.83D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.04D-14 1.45D-09 XBig12= 1.38D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.04D-14 1.45D-09 XBig12= 1.07D-03 4.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.04D-14 1.45D-09 XBig12= 3.12D-07 6.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.04D-14 1.45D-09 XBig12= 5.40D-11 5.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.45D-09 XBig12= 7.37D-15 8.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 345 with 69 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 162.19 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">277.058 -1.185 153.307 0.004 0.015 56.212</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">493.215 1.533 354.296 0.013 0.037 81.777</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">PT1019.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T08:04:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.70913 -88.12144 -18.82510 -9.99353 -9.99003 -9.97660 -9.96737 -9.96072 -9.93632 -9.93149 -9.93008 -9.92763 -9.92249 -9.92203 -9.92078 -9.18816 -7.72283 -7.01401 -7.00010 -6.99982 -5.74612 -5.74123 -5.73159 -1.00776 -0.82528 -0.80548 -0.78272 -0.74664 -0.71220 -0.70263 -0.67709 -0.64531 -0.59546 -0.58147 -0.56530 -0.52647 -0.51939 -0.46827 -0.44860 -0.43959 -0.43560 -0.41415 -0.40948 -0.40470 -0.39701 -0.36743 -0.36143 -0.36104 -0.34072 -0.33764 -0.33298 -0.32781 -0.30659 -0.29944 -0.27974 -0.27506 -0.25345 -0.24243 -0.21952 -0.18256</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.06667 -0.06057 -0.05407 -0.03144 -0.02837 -0.01694 0.00469 0.07612 0.07613 0.09359 0.10231 0.11972 0.12625 0.13017 0.13634 0.14092 0.14649 0.16341 0.18373 0.20198 0.21166 0.22305 0.22766 0.24708 0.25851 0.26566 0.26694 0.28201 0.29703 0.30284 0.31896 0.32242 0.32334 0.32902 0.33853 0.34507 0.34980 0.35659 0.36264 0.36425 0.37820 0.37939 0.39019 0.39334 0.39415 0.39650 0.40746 0.40946 0.42651 0.44282 0.44356 0.44782 0.45907 0.47268 0.50301 0.50728 0.52460 0.56568 0.56785 0.58818 0.59128 0.59488 0.60111 0.61417 0.63152 0.66500 0.68224 0.68492 0.71157 0.72657 0.74086 0.79001 0.80219 0.83808 0.84474 0.86935 0.89825 0.92475 0.93792 0.94990 0.95884 0.96946 0.98755 1.02055 1.04307 1.05229 1.09766 1.12282 1.15705 1.17414 1.18252 1.23963 1.27403 1.30054 1.42517 1.48327 1.75122 5.09656 5.13587 5.26222 5.86925 5.90126 5.90403 7.50169 8.80529 22.24044 22.27143 22.49151 22.51934 22.54909 22.56514 22.61097 22.64851 22.65275 22.66896 22.75563 22.76498 41.53601 191.77592 217.70680</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S O C C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.050481 0.241564 -0.295326 -0.270469 0.458139 -0.281752 0.447240 -0.263136 -0.350989 -0.276596 -0.361962 -0.110079 -0.207263 -0.239749 -0.214069 0.268151 0.266880 0.243262 0.262347 0.261878 0.235615 0.236795</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl S O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.050481 0.241564 -0.295326 -0.270469 0.458139 -0.281752 0.447240 0.005015 -0.084109 -0.033334 -0.099614 -0.110079 0.054615 -0.004135 0.022726</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.38008627e-01 2.69315869e-01 7.83751972e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.77057712e+02 -1.18460603e+00 1.53307384e+02 4.27186696e-03 1.50450837e-02 5.62120382e+01</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">-25.1788 -0.0010 0.0013 0.0014 5.4143 5.9274 11.8867 88.5955 141.0358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">-25.1551 88.5914 141.0335 145.5314 163.4413 247.3591 250.9991 296.7181 323.6078 388.3205 415.6897 425.8159 438.7660 442.1887 465.7630 518.1407 533.3365 616.6868 645.0439 659.9002 685.6321 695.2606 699.5368 756.2236 782.5842 811.0042 854.0762 860.0028 864.1185 936.1488 938.8673 975.5399 1021.6197 1038.8527 1048.2188 1082.1167 1120.4005 1134.2713 1169.8126 1180.6156 1225.6548 1252.0111 1269.2114 1363.4008 1373.0013 1383.7982 1427.5752 1453.6997 1465.0842 1571.3140 1579.6651 1595.3743 1607.9152 3134.4239 3146.9761 3158.9566 3162.8122 3164.1743 3176.9479 3184.3514</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">10.0696 5.4401 6.2588 10.2061 6.4576 5.3906 9.0000 7.7108 7.5943 6.3657 11.6074 11.7496 3.1622 3.2124 8.7680 4.1018 4.5465 7.1376 7.4682 7.0589 4.1089 9.0438 3.9572 1.2423 7.4655 1.3838 1.3671 1.4021 7.0536 1.3708 1.3399 1.3140 5.0617 2.6017 4.0339 2.3661 1.5988 1.3679 1.0676 2.7782 3.2179 1.4713 1.4180 5.3478 5.1390 8.9379 2.2905 2.5838 2.5988 7.2518 7.3134 7.7756 7.1820 1.0874 1.0892 1.0925 1.0940 1.0888 1.1006 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0038 0.0252 0.0733 0.1274 0.1016 0.1943 0.3341 0.4000 0.4686 0.5656 1.1817 1.2552 0.3587 0.3701 1.1207 0.6488 0.7620 1.5993 1.8308 1.8111 1.1380 2.5757 1.1409 0.4186 2.6938 0.5362 0.5876 0.6110 3.1032 0.7078 0.6959 0.7368 3.1126 1.6543 2.6114 1.6324 1.1825 1.0369 0.8608 2.2815 2.8481 1.3588 1.3458 5.8570 5.7078 10.0839 2.7503 3.2171 3.2866 10.5493 10.7523 11.6603 10.9401 6.2942 6.3553 6.4235 6.4477 6.4228 6.5446 6.5561</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6432 0.5548 0.1345 0.1050 1.8798 0.1996 0.6786 3.0412 0.4231 0.6486 1.9239 0.0925 2.2944 10.6387 4.7004 0.1995 6.4769 1.4569 0.7889 14.8777 1.4720 51.9919 0.1250 106.2676 36.5792 50.8094 0.0065 22.6035 2.4771 2.8466 1.2145 0.1477 1.0668 19.8109 13.4369 49.8365 12.1161 3.0912 0.1705 0.2665 257.8393 64.1866 6.3376 7.9206 34.8521 1.9283 33.4823 409.9214 11.9833 5.4969 23.1330 10.1111 10.4631 0.8742 6.8322 0.0168 14.3287 0.8943 15.3949 1.1174</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000613441 0.000245440 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000172965 -0.000142184 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000129920 0.000109880 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000213885 -0.000058541 -0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.001236504 -0.000220752 0.000000874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000265983 -0.000117086 0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000238061 0.000240390 0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000220064 -0.000326067 0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000008222 -0.000147529 0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000036471 -0.000006500 -0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000090903 -0.000087249 -0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000141491 0.000016299 0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000117181 0.000010895 -0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000045732 -0.000018463 -0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000053325 0.000068306 0.000000434</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.242867"
                        y3="1.917225"
                        z3="0.002159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.443549"
                        y3="-1.33994"
                        z3="0.001641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.08577"
                        y3="0.653477"
                        z3="0.000788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.835786"
                        y3="-0.740277"
                        z3="0.000834"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.720342"
                        y3="0.824072"
                        z3="0.000521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.644378"
                        y3="-0.587857"
                        z3="0.000616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.418855"
                        y3="1.120313"
                        z3="-0.000014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.909814"
                        y3="-1.653684"
                        z3="0.000157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.988584"
                        y3="1.445858"
                        z3="-0.000539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.819629"
                        y3="-1.366418"
                        z3="-0.000271"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.476975"
                        y3="0.191753"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.243969"
                        y3="-1.196484"
                        z3="-0.000535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.169791"
                        y3="0.670701"
                        z3="-0.001384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.083777"
                        y3="-0.74009"
                        z3="-0.001228"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.627598"
                        y3="2.194567"
                        z3="-0.000128"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.679951"
                        y3="-2.722815"
                        z3="0.000205"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.050724"
                        y3="2.539969"
                        z3="-0.000666"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.715033"
                        y3="-2.455454"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.076841"
                        y3="-1.904213"
                        z3="-0.001007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.144354"
                        y3="1.168839"
                        z3="-0.002156"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.991668"
                        y3="-1.351685"
                        z3="-0.001884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.6457999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7ClOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,5,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClSOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
