<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="C"
                        id="a1"
                        x3="-0.6418"
                        y3="1.1467"
                        z3="-0.4195"/>
                  <atom elementType="C" id="a2" x3="0.6421" y3="1.1467" z3="0.4193"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5366"
                        y3="-0.0816"
                        z3="-0.4269"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5365"
                        y3="-0.0818"
                        z3="0.4269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0273"
                        y3="1.2037"
                        z3="0.1759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0277"
                        y3="1.2032"
                        z3="-0.1757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2113"
                        y3="-1.2410"
                        z3="0.4695"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2111"
                        y3="-1.2411"
                        z3="-0.4695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0002"
                        y3="-2.0548"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.5408"
                        y3="1.6561"
                        z3="-1.3773"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5410"
                        y3="1.6562"
                        z3="1.3771"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9494"
                        y3="-0.3927"
                        z3="-1.3787"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.9489"
                        y3="-0.3931"
                        z3="1.3787"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7854"
                        y3="1.7559"
                        z3="-0.3668"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1166"
                        y3="1.2746"
                        z3="1.2531"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7858"
                        y3="1.7553"
                        z3="0.3672"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1173"
                        y3="1.2743"
                        z3="-1.2530"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.0846"
                        y3="-1.9015"
                        z3="0.5294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0287"
                        y3="-0.8938"
                        z3="1.4947"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0843"
                        y3="-1.9018"
                        z3="-0.5293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0285"
                        y3="-0.8941"
                        z3="-1.4947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3050"
                        y3="-2.7135"
                        z3="0.8228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3055"
                        y3="-2.7135"
                        z3="-0.8226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</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/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/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-8867.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=000144971.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 3 5 10 4 6 11 5 7 12 6 8 13 14 15 16 17 9 18 19 9 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.5336 1.5197 1.5091 1.0895 1.5196 1.509 1.0896 1.502 1.5012 1.0831 1.5019 1.5011 1.083 1.0836 1.0832 1.0836 1.0834 1.5328 1.0966 1.0977 1.5329 1.0966 1.0976 1.0973 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 5 1 1 1 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 14 2 2 4 4 16 3 3 3 9 9 18 4 4 4 9 9 20 7 7 7 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 5 10 10 10 4 6 11 11 11 7 12 7 12 12 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.709 123.5604 113.7789 115.3532 114.4746 119.7007 123.5763 113.7728 115.3563 114.4753 119.5866 117.4417 119.474 118.2904 112.6744 119.5885 117.4448 119.4764 118.2952 112.6663 117.6436 118.0674 117.6215 118.818 114.0179 117.6396 118.0664 117.6265 118.8286 114.0102 113.4757 108.9797 110.454 109.0372 108.8184 105.7819 113.4746 108.9806 110.4666 109.032 108.8098 105.7833 115.8709 107.9869 109.1801 109.1797 107.9952 106.2124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 3 5 5 5 10 10 10 2 2 10 10 2 2 10 10 1 1 11 11 1 1 11 11 7 7 12 12 1 1 1 5 5 5 12 12 12 8 8 13 13 2 2 2 6 6 6 13 13 13 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 6 11 4 6 11 4 6 11 7 12 7 12 14 15 14 15 8 13 8 13 16 17 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 16 17 16 17 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">42.9302 114.0502 -99.2536 114.0536 -174.8263 -28.1302 -99.2691 -28.149 118.5471 4.7602 -137.8313 146.3955 3.804 144.7916 1.6629 -1.6801 -144.8087 4.7785 -137.8052 146.3947 3.8111 144.802 1.6961 -1.6866 -144.7925 -143.0114 1.2993 0.7979 145.1086 -73.1432 165.1593 49.3587 -143.1946 95.1078 -20.6928 71.1035 -50.5941 -166.3947 -143.0154 1.3058 0.7897 145.1109 -73.157 165.1523 49.3423 -143.2122 95.0971 -20.7129 71.0858 -50.6049 -166.415 43.8227 166.597 -78.3325 165.4881 -71.7375 43.3329 -79.5794 43.1949 158.2654 43.8204 -78.3235 166.6019 165.4824 43.3386 -71.7361 -79.5908 158.2653 43.1906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3356 LenP2D= 12424.</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= 118 RedAO= T EigKep= 1.79D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 138</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="63">0.00480 0.00981 0.01175 0.01508 0.01707 0.01931 0.02150 0.02429 0.02725 0.02916 0.03115 0.03166 0.03553 0.03576 0.03734 0.04775 0.04822 0.05232 0.06220 0.06465 0.06946 0.08403 0.08596 0.08749 0.08920 0.09810 0.10301 0.10311 0.11078 0.11245 0.11673 0.12080 0.12922 0.14919 0.15692 0.15942 0.18456 0.19377 0.21371 0.21928 0.24973 0.25812 0.28306 0.28398 0.28669 0.29357 0.30894 0.31695 0.32097 0.33912 0.33943 0.33990 0.34037 0.34060 0.34074 0.34862 0.34871 0.35514 0.35561 0.35578 0.35601 0.35623 0.35633</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.74456095D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00098385 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000129 0.00000129</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.86287 2.92685 2.90972 2.07385 2.92686 2.90972 2.07385 2.90256 2.88979 2.07494 2.90255 2.88980 2.07495 2.06845 2.07220 2.06845 2.07220 2.93653 2.09505 2.09268 2.93653 2.09505 2.09269 2.09581 2.09582 2.07771 2.10586 2.01141 2.02350 2.00810 2.07771 2.10588 2.01140 2.02350 2.00808 2.06277 2.03195 2.08312 2.03775 2.00965 2.06276 2.03197 2.08310 2.03778 2.00964 2.06132 2.05340 2.07792 2.04590 1.99225 2.06131 2.05342 2.07791 2.04592 1.99223 1.98375 1.91590 1.89527 1.91340 1.89681 1.85404 1.98374 1.91591 1.89527 1.91340 1.89681 1.85405 1.97433 1.89385 1.92104 1.92103 1.89385 1.85615 0.84179 2.06265 -1.68170 2.06264 -2.99969 -0.46085 -1.68171 -0.46085 2.07799 0.01977 -2.48603 2.53913 0.03333 2.49311 -0.01062 -0.04680 -2.55053 0.01980 -2.48599 2.53916 0.03337 2.49312 -0.01061 -0.04679 -2.55052 -2.52700 -0.00852 0.02196 2.54043 -1.29938 2.83393 0.81393 -2.51080 1.62251 -0.39750 1.21431 -0.93557 -2.95558 -2.52701 -0.00856 0.02194 2.54040 -1.29941 2.83389 0.81388 -2.51082 1.62248 -0.39753 1.21428 -0.93561 -2.95562 0.78784 2.92477 -1.33387 2.93909 -1.20717 0.81737 -1.32460 0.81233 2.83687 0.78785 -1.33386 2.92479 2.93910 0.81740 -1.20714 -1.32458 2.83690 0.81236</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00016 0.00004 -0.00009 -0.00010 0.00004 -0.00009 -0.00010 -0.00022 -0.00043 -0.00016 -0.00022 -0.00043 -0.00016 -0.00013 -0.00014 -0.00013 -0.00014 0.00002 -0.00012 -0.00012 0.00002 -0.00012 -0.00012 -0.00010 -0.00010 -0.00006 0.00010 0.00000 0.00005 -0.00003 -0.00006 0.00010 0.00000 0.00005 -0.00003 0.00005 -0.00013 0.00011 -0.00017 0.00008 0.00005 -0.00013 0.00011 -0.00017 0.00008 -0.00001 -0.00011 0.00004 -0.00018 0.00012 -0.00001 -0.00011 0.00005 -0.00018 0.00012 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00003 -0.00005 0.00004 -0.00005 -0.00014 -0.00005 0.00004 -0.00005 0.00004 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00001 -0.00003 -0.00009 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00001 -0.00003 -0.00009 0.00002 0.00004 0.00009 0.00010 0.00006 0.00003 0.00006 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00009 0.00010 0.00006 0.00003 0.00006 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">-0.00005 0.00050 0.00010 -0.00024 0.00050 0.00010 -0.00024 0.00013 -0.00006 -0.00026 0.00013 -0.00005 -0.00027 -0.00018 -0.00017 -0.00018 -0.00017 -0.00026 -0.00027 -0.00017 -0.00026 -0.00027 -0.00017 -0.00017 -0.00017 -0.00042 -0.00046 0.00044 0.00020 0.00001 -0.00042 -0.00046 0.00045 0.00020 0.00001 0.00005 -0.00104 -0.00016 -0.00018 0.00083 0.00005 -0.00105 -0.00017 -0.00018 0.00083 0.00008 -0.00090 0.00022 -0.00025 0.00045 0.00009 -0.00091 0.00022 -0.00025 0.00046 -0.00017 0.00053 0.00011 -0.00011 -0.00025 -0.00011 -0.00017 0.00053 0.00011 -0.00011 -0.00025 -0.00011 -0.00036 0.00005 0.00007 0.00007 0.00005 0.00015 0.00030 -0.00014 -0.00014 -0.00014 -0.00057 -0.00058 -0.00015 -0.00058 -0.00058 -0.00016 -0.00019 0.00036 0.00034 0.00007 0.00049 -0.00007 0.00036 -0.00016 -0.00019 0.00037 0.00033 0.00007 0.00050 -0.00007 0.00036 0.00017 0.00102 0.00128 0.00213 -0.00058 -0.00072 -0.00093 -0.00044 -0.00057 -0.00079 -0.00122 -0.00135 -0.00156 0.00018 0.00103 0.00129 0.00214 -0.00058 -0.00071 -0.00093 -0.00044 -0.00057 -0.00078 -0.00121 -0.00134 -0.00155 0.00024 0.00013 0.00037 0.00072 0.00061 0.00085 0.00038 0.00027 0.00051 0.00022 0.00035 0.00011 0.00070 0.00084 0.00059 0.00036 0.00050 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00066 0.00037 0.00014 -0.00013 0.00037 0.00014 -0.00013 -0.00096 -0.00139 -0.00023 -0.00096 -0.00140 -0.00023 -0.00024 -0.00026 -0.00024 -0.00026 0.00027 -0.00016 -0.00022 0.00028 -0.00016 -0.00023 -0.00017 -0.00017 -0.00017 0.00034 0.00006 -0.00093 0.00091 -0.00018 0.00033 0.00007 -0.00094 0.00091 0.00077 -0.00119 0.00051 -0.00126 0.00064 0.00076 -0.00119 0.00052 -0.00127 0.00065 0.00087 -0.00088 -0.00005 -0.00150 0.00084 0.00087 -0.00088 -0.00004 -0.00151 0.00085 0.00043 -0.00043 -0.00019 0.00045 0.00003 -0.00035 0.00044 -0.00044 -0.00019 0.00045 0.00003 -0.00035 0.00038 0.00010 -0.00015 -0.00013 0.00010 -0.00035 -0.00032 -0.00085 0.00170 -0.00085 -0.00139 0.00116 0.00170 0.00116 0.00371 -0.00004 -0.00061 -0.00173 -0.00230 0.00088 -0.00076 -0.00139 -0.00303 -0.00006 -0.00063 -0.00175 -0.00232 0.00087 -0.00076 -0.00141 -0.00304 0.00200 0.00109 0.00200 0.00110 0.00095 0.00038 0.00114 0.00026 -0.00031 0.00044 0.00087 0.00030 0.00105 0.00198 0.00109 0.00199 0.00110 0.00096 0.00039 0.00115 0.00027 -0.00031 0.00046 0.00088 0.00031 0.00107 -0.00046 -0.00031 -0.00075 -0.00038 -0.00022 -0.00066 -0.00053 -0.00037 -0.00082 -0.00045 -0.00075 -0.00031 -0.00037 -0.00067 -0.00023 -0.00052 -0.00082 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00062 0.00087 0.00024 -0.00037 0.00087 0.00024 -0.00037 -0.00084 -0.00145 -0.00050 -0.00083 -0.00145 -0.00050 -0.00042 -0.00042 -0.00042 -0.00042 0.00002 -0.00043 -0.00040 0.00002 -0.00043 -0.00040 -0.00034 -0.00034 -0.00059 -0.00012 0.00050 -0.00074 0.00091 -0.00060 -0.00013 0.00051 -0.00074 0.00092 0.00082 -0.00223 0.00035 -0.00144 0.00146 0.00082 -0.00223 0.00035 -0.00146 0.00147 0.00095 -0.00178 0.00017 -0.00175 0.00129 0.00095 -0.00179 0.00017 -0.00176 0.00130 0.00027 0.00010 -0.00007 0.00034 -0.00022 -0.00046 0.00028 0.00008 -0.00008 0.00034 -0.00022 -0.00046 0.00003 0.00015 -0.00008 -0.00006 0.00015 -0.00021 -0.00002 -0.00099 0.00155 -0.00099 -0.00196 0.00059 0.00155 0.00058 0.00312 -0.00021 -0.00080 -0.00136 -0.00196 0.00094 -0.00026 -0.00146 -0.00266 -0.00022 -0.00083 -0.00138 -0.00198 0.00094 -0.00027 -0.00147 -0.00268 0.00217 0.00211 0.00328 0.00323 0.00037 -0.00033 0.00020 -0.00018 -0.00089 -0.00035 -0.00035 -0.00105 -0.00051 0.00216 0.00212 0.00328 0.00324 0.00038 -0.00032 0.00023 -0.00017 -0.00088 -0.00033 -0.00033 -0.00103 -0.00049 -0.00023 -0.00018 -0.00039 0.00035 0.00039 0.00019 -0.00015 -0.00010 -0.00031 -0.00023 -0.00040 -0.00020 0.00033 0.00017 0.00036 -0.00016 -0.00032 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.86349 2.92772 2.90996 2.07348 2.92772 2.90996 2.07348 2.90172 2.88834 2.07445 2.90172 2.88835 2.07445 2.06803 2.07178 2.06803 2.07177 2.93655 2.09462 2.09229 2.93655 2.09462 2.09229 2.09547 2.09547 2.07712 2.10574 2.01191 2.02276 2.00901 2.07712 2.10575 2.01191 2.02276 2.00900 2.06359 2.02972 2.08346 2.03631 2.01111 2.06358 2.02973 2.08346 2.03632 2.01111 2.06227 2.05162 2.07808 2.04415 1.99354 2.06226 2.05163 2.07808 2.04415 1.99353 1.98402 1.91599 1.89519 1.91374 1.89658 1.85358 1.98402 1.91599 1.89519 1.91374 1.89658 1.85358 1.97435 1.89400 1.92096 1.92096 1.89400 1.85594 0.84177 2.06166 -1.68015 2.06165 -3.00165 -0.46027 -1.68016 -0.46027 2.08111 0.01956 -2.48684 2.53777 0.03137 2.49405 -0.01088 -0.04826 -2.55319 0.01958 -2.48681 2.53778 0.03139 2.49405 -0.01088 -0.04826 -2.55319 -2.52483 -0.00641 0.02524 2.54366 -1.29901 2.83360 0.81413 -2.51098 1.62162 -0.39785 1.21396 -0.93662 -2.95609 -2.52485 -0.00643 0.02523 2.54364 -1.29903 2.83357 0.81411 -2.51100 1.62160 -0.39786 1.21394 -0.93664 -2.95611 0.78762 2.92459 -1.33426 2.93943 -1.20678 0.81756 -1.32474 0.81223 2.83657 0.78762 -1.33425 2.92459 2.93944 0.81757 -1.20678 -1.32474 2.83658 0.81224</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">0.000431 0.000091 0.003730 0.000984</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">-4.072825e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 3 5 10 4 6 11 5 7 12 6 8 13 14 15 16 17 9 18 19 9 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.515 1.5488 1.5398 1.0974 1.5488 1.5398 1.0974 1.536 1.5292 1.098 1.536 1.5292 1.098 1.0946 1.0966 1.0946 1.0966 1.5539 1.1087 1.1074 1.5539 1.1087 1.1074 1.1091 1.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 5 1 1 1 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 14 2 2 4 4 16 3 3 3 9 9 18 4 4 4 9 9 20 7 7 7 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 5 10 10 10 4 6 11 11 11 7 12 7 12 12 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.0439 120.657 115.2451 115.9379 115.0554 119.0442 120.6583 115.2446 115.9378 115.0547 118.188 116.4222 119.3539 116.7547 115.1444 118.1875 116.4231 119.3531 116.7559 115.1439 118.1049 117.651 119.0558 117.2216 114.1473 118.1045 117.6525 119.0554 117.2224 114.1464 113.6605 109.7727 108.5909 109.6297 108.679 106.2289 113.6598 109.7734 108.5908 109.6298 108.6789 106.229 113.1207 108.5096 110.0674 110.0668 108.5096 106.3494</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 3 3 5 5 5 10 10 10 2 2 10 10 2 2 10 10 1 1 11 11 1 1 11 11 7 7 12 12 1 1 1 5 5 5 12 12 12 8 8 13 13 2 2 2 6 6 6 13 13 13 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 6 11 4 6 11 4 6 11 7 12 7 12 14 15 14 15 8 13 8 13 16 17 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 16 17 16 17 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">48.2312 118.181 -96.3543 118.1805 -171.8696 -26.405 -96.3547 -26.4049 119.0598 1.1325 -142.4391 145.4814 1.9098 142.8445 -0.6086 -2.6814 -146.1345 1.1346 -142.4366 145.483 1.9118 142.845 -0.608 -2.6809 -146.134 -144.7864 -0.4884 1.2582 145.5561 -74.4488 162.3722 46.6345 -143.8582 92.9628 -22.7749 69.5747 -53.6043 -169.342 -144.787 -0.4903 1.2573 145.5541 -74.4507 162.3701 46.632 -143.8597 92.9611 -22.777 69.5729 -53.6063 -169.3445 45.1401 167.5771 -76.4253 168.3973 -69.1656 46.832 -75.8938 46.5432 162.5408 45.1406 -76.4243 167.5784 168.3983 46.8334 -69.1639 -75.8927 162.5423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="C"
                                 id="a1"
                                 x3="-0.6418"
                                 y3="1.1467"
                                 z3="-0.4195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="0.6421" y3="1.1467" z3="0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.5366"
                                 y3="-0.0816"
                                 z3="-0.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5365"
                                 y3="-0.0818"
                                 z3="0.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0273"
                                 y3="1.2037"
                                 z3="0.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0277"
                                 y3="1.2032"
                                 z3="-0.1757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2113"
                                 y3="-1.2410"
                                 z3="0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2111"
                                 y3="-1.2411"
                                 z3="-0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0002"
                                 y3="-2.0548"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.5408"
                                 y3="1.6561"
                                 z3="-1.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.5410"
                                 y3="1.6562"
                                 z3="1.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9494"
                                 y3="-0.3927"
                                 z3="-1.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.9489"
                                 y3="-0.3931"
                                 z3="1.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7854"
                                 y3="1.7559"
                                 z3="-0.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1166"
                                 y3="1.2746"
                                 z3="1.2531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.7858"
                                 y3="1.7553"
                                 z3="0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1173"
                                 y3="1.2743"
                                 z3="-1.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.0846"
                                 y3="-1.9015"
                                 z3="0.5294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0287"
                                 y3="-0.8938"
                                 z3="1.4947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0843"
                                 y3="-1.9018"
                                 z3="-0.5293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0285"
                                 y3="-0.8941"
                                 z3="-1.4947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.3050"
                                 y3="-2.7135"
                                 z3="0.8228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3055"
                                 y3="-2.7135"
                                 z3="-0.8226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.533618 0.000000 1.519685 2.640362 0.000000 2.640189 1.519612 3.189501 0.000000 1.509093 2.681080 1.502049 3.796865 0.000000 2.681205 1.509008 3.797110 1.501875 4.070215 0.000000 2.610702 3.023032 1.501187 2.982610 2.593957 4.108712 0.000000 3.022801 2.610616 2.982635 1.501131 4.108628 2.593792 2.598027 0.000000 3.291995 3.292106 2.536984 2.537010 3.841601 3.841590 1.532796 1.532901 0.000000 1.089528 2.210546 2.216862 3.254322 2.196993 2.871612 3.500490 3.505285 3.994995 0.000000 2.210515 1.089584 3.254349 2.216877 2.871202 2.196969 3.505433 3.500473 3.995100 2.959225 0.000000 2.235986 3.509762 1.083102 3.938064 2.229651 4.451003 2.163388 3.396349 2.909084 2.486310 4.241994 0.000000 3.509449 2.235880 3.937757 1.083007 4.450468 2.229471 3.395945 2.163168 2.908789 4.241858 2.486326 4.774934 0.000000 2.229108 3.568870 2.222503 4.762974 1.083588 4.848498 3.486918 4.996456 4.734270 2.463595 3.757135 2.517801 5.484393 0.000000 2.233603 2.884789 2.235638 3.983411 1.083218 4.384266 2.786008 4.513279 4.139361 3.089934 2.687719 3.119971 4.396054 1.817421 0.000000 3.568996 2.229026 4.763186 2.222443 4.848380 1.083638 4.996508 3.486855 4.734289 3.757577 2.463503 5.484906 2.517768 5.619344 5.004939 0.000000 2.885071 2.233626 3.983954 2.235710 4.384569 1.083355 4.513681 2.786092 4.139652 2.688255 3.089983 4.396901 3.120004 5.005373 4.920005 1.817499 0.000000 3.503371 4.091276 2.127639 4.053909 3.125782 5.200706 1.096586 3.506504 2.156035 4.321498 4.502177 2.436309 4.389271 3.830257 3.257664 6.092560 5.560451 0.000000 2.824446 2.848104 2.147132 2.894787 2.671318 4.065615 1.097691 2.999234 2.154034 3.871488 2.996713 3.058630 3.021632 3.684031 2.438002 4.779058 4.706148 1.749911 0.000000 4.091091 3.503303 4.053952 2.127629 5.200643 3.125582 3.506457 1.096622 2.156086 4.502100 4.321516 4.389715 2.436180 6.092549 5.560038 3.830169 3.257674 4.301229 3.847520 0.000000 2.847950 2.824458 2.894839 2.147194 4.065659 2.671484 2.999187 1.097628 2.153968 2.996666 3.871553 3.022043 3.058523 4.779173 4.705881 3.684304 2.438414 3.847496 3.628854 1.749906 0.000000 4.164239 3.895843 3.446758 2.932435 4.604624 4.393772 2.142952 2.158476 1.097284 4.964798 4.411034 3.913443 2.897531 5.562487 4.685536 5.131483 4.847260 2.540790 2.354042 2.377591 3.033888 0.000000 3.895732 4.164301 2.932419 3.446746 4.393865 4.604654 2.158298 2.143063 1.097162 4.410948 4.964828 2.897890 3.913093 5.131588 4.847015 5.562547 4.685910 2.377487 3.033843 2.540871 2.354037 1.755008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2434288 1.8273077 1.1550112</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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="118">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.17422 0.81425 0.73185 0.52388 0.83766 0.90541 0.91383 0.01517 0.10709 0.15747 1.17422 0.81425 0.73184 0.52385 0.83769 0.90543 0.91383 0.01515 0.10707 0.15750 1.17419 0.81425 0.73355 0.49354 0.91235 0.83993 0.91938 0.11821 -0.01753 0.15329 1.17418 0.81425 0.73357 0.49340 0.91240 0.83998 0.91944 0.11815 -0.01758 0.15330 1.17416 0.81434 0.73180 0.59590 0.88289 0.90112 0.92788 0.15737 0.16296 0.24431 1.17416 0.81434 0.73179 0.59595 0.88286 0.90118 0.92787 0.15732 0.16291 0.24432 1.17425 0.81421 0.72776 0.61216 0.89412 0.89013 0.89915 0.12656 0.11332 0.17632 1.17425 0.81421 0.72777 0.61216 0.89408 0.89013 0.89918 0.12656 0.11334 0.17632 1.17428 0.81422 0.72675 0.59375 0.86429 0.89183 0.91306 0.07008 0.17037 0.18691 0.52088 0.24576 0.52086 0.24580 0.52443 0.22909 0.52447 0.22899 0.51911 0.23968 0.51798 0.25699 0.51909 0.23972 0.51793 0.25710 0.51895 0.28232 0.51897 0.28088 0.51894 0.28235 0.51899 0.28082 0.52048 0.27907 0.52052 0.27897</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -0.2907 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2907</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.3438 -56.7839 -53.2598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 1.3747 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8813 -1.3214 2.2027 0.0005 1.3747 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0032 -0.1848 -0.0013 -0.0022 3.6926 -0.0011 -0.0005 4.2499 -0.0010 0.0663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-776.3520 -643.2698 -160.2187 0.0043 15.5576 -0.0024 0.0011 4.3847 -0.0009 -218.5541 -146.9637 -125.0158 -0.0004 6.2519 0.0002</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="C"
                                 id="a1"
                                 x3="-0.610745"
                                 y3="1.139288"
                                 z3="-0.447905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.610984"
                                 y3="1.139177"
                                 z3="0.447919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.544392"
                                 y3="-0.096495"
                                 z3="-0.446353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.544382"
                                 y3="-0.096795"
                                 z3="0.446416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.025146"
                                 y3="1.233337"
                                 z3="0.153328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.025418"
                                 y3="1.232924"
                                 z3="-0.153284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.202242"
                                 y3="-1.259153"
                                 z3="0.486197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.202014"
                                 y3="-1.259394"
                                 z3="-0.486136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000195"
                                 y3="-2.115588"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.482255"
                                 y3="1.642606"
                                 z3="-1.414609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.482588"
                                 y3="1.64255"
                                 z3="1.414607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.973523"
                                 y3="-0.385862"
                                 z3="-1.414726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.973427"
                                 y3="-0.386253"
                                 z3="1.414801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.776706"
                                 y3="1.818718"
                                 z3="-0.385731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.111356"
                                 y3="1.289212"
                                 z3="1.245066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.777082"
                                 y3="1.818162"
                                 z3="0.385788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.111692"
                                 y3="1.288765"
                                 z3="-1.245016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.091716"
                                 y3="-1.907392"
                                 z3="0.619357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.964493"
                                 y3="-0.850373"
                                 z3="1.487551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.091359"
                                 y3="-1.907806"
                                 z3="-0.619303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.964334"
                                 y3="-0.850567"
                                 z3="-1.487489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.31672"
                                 y3="-2.780349"
                                 z3="0.82929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.317229"
                                 y3="-2.780313"
                                 z3="-0.829204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.514966 0.000000 1.548824 2.640503 0.000000 2.640508 1.548825 3.215208 0.000000 1.539758 2.654210 1.535968 3.820561 0.000000 2.654227 1.539758 3.820574 1.535965 4.062152 0.000000 2.641010 3.006866 1.529212 2.982717 2.645842 4.127611 0.000000 3.006864 2.641006 2.982727 1.529217 4.127612 2.645833 2.593430 0.000000 3.341801 3.341800 2.580803 2.580794 3.916532 3.916522 1.553946 1.553943 0.000000 1.097432 2.217572 2.256131 3.255179 2.237507 2.836759 3.542831 3.481441 4.044457 0.000000 2.217566 1.097432 3.255165 2.256130 2.836725 2.237498 3.481448 3.542834 4.044464 2.989211 0.000000 2.262297 3.531977 1.098012 3.990371 2.254610 4.494800 2.229578 3.421896 2.981196 2.517650 4.260523 0.000000 3.531981 2.262310 3.990352 1.098014 4.494772 2.254624 3.421861 2.229577 2.981164 4.260541 2.517666 4.856401 0.000000 2.270876 3.554321 2.278226 4.799319 1.094577 4.843303 3.565458 5.031408 4.830797 2.520736 3.727633 2.562051 5.537832 0.000000 2.267258 2.840614 2.258879 3.990398 1.096561 4.367086 2.810078 4.524475 4.195207 3.138905 2.623382 3.146326 4.418308 1.839176 0.000000 3.554333 2.270872 4.799323 2.278220 4.843289 1.094578 5.031398 3.565451 4.830782 3.727670 2.520716 5.537853 2.562064 5.607121 4.991489 0.000000 2.840668 2.267273 3.990458 2.258884 4.367134 1.096559 4.524505 2.810076 4.195216 2.623457 3.138907 4.418388 3.146336 4.991558 4.902513 1.839165 0.000000 3.551701 4.076219 2.171325 4.065634 3.175814 5.235394 1.108652 3.534215 2.191202 4.396575 4.456630 2.542935 4.412707 3.919606 3.257327 6.135104 5.599995 0.000000 2.798191 2.742494 2.155133 2.818918 2.692022 3.996502 1.107400 2.959137 2.177921 3.856168 2.883406 3.107590 2.975244 3.730596 2.439655 4.725922 4.637429 1.772479 0.000000 4.076215 3.551700 4.065642 2.171336 5.235395 3.175801 3.534217 1.108651 2.191199 4.456617 4.396586 4.412740 2.542953 6.135112 5.599965 3.919600 3.257299 4.362614 3.859435 0.000000 2.742468 2.798167 2.818917 2.155137 3.996490 2.692014 2.959126 1.107402 2.177917 2.883374 3.856148 2.975272 3.107595 4.725922 4.637390 3.730595 2.439665 3.859420 3.545594 1.772480 0.000000 4.225514 3.949015 3.506291 2.975770 4.695843 4.471182 2.176923 2.197134 1.109056 5.023543 4.464543 4.001798 2.969714 5.674239 4.757074 5.234155 4.907378 2.570348 2.408241 2.451347 3.083979 0.000000 3.949026 4.225520 2.975799 3.506290 4.471212 4.695842 2.197147 2.176922 1.109058 4.464543 5.023556 2.969771 4.001773 5.234193 4.907395 5.674234 4.757095 2.451351 3.083987 2.570336 2.408248 1.775527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1633150 1.8243848 1.1414853</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= 117 117 117 117 118 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3354 LenP2D= 12394.</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= 118 RedAO= T EigKep= 2.10D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-350.556643180743</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.621122208304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064479027561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.776913774833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155791566529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.777649133160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735358327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.779358809907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001709676747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.779376064822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017254914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.779376615686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000550864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780196950696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000820335011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201006613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004055916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201057271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201098680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201106533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201106681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201106712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.780201106720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-350.780201107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.493975141970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.747779061873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.804307721194e+02</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=25715709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62020 IEndB=       62020 NGot=  2818572288 MDV=  2793859538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859538 LenY=  2793845173</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=   7021 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">-2.59030132e-05 -1.14378735e-01 2.65139919e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030898789 0.006551367 -0.006235520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030979115 0.006565734 0.006287778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710777 -0.012733282 -0.002475193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698044 -0.012802075 0.002471008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012606974 0.012282257 0.005966545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012696315 0.012397000 -0.006108195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396694 -0.002811457 0.005383468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003433718 -0.002912654 -0.005358885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050874 -0.009520511 0.000059113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215035 0.002666148 -0.005145503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209930 0.002646087 0.005112439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004647311 0.000627910 -0.009659670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675538 0.000612697 0.009719924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004775292 0.006201890 -0.002186017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562955 -0.001534205 0.008587920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004755473 0.006180012 0.002171922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001561247 -0.001552392 -0.008494730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005952408 -0.004937969 0.001572979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185288 0.004206542 0.004985293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005935851 -0.004922428 -0.001572153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180914 0.004232812 -0.005019369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654015 -0.005701475 0.005337441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663770 -0.005742006 -0.005400597</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030979115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007837782</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786747881440</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786793501622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045620182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786792474411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001027211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786794483087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002008676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787427832986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633349900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430517469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002684483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430521628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430607318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430612756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430612923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430612945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787430612944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-350.787430613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.488229818361e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.738041728466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.759297919654e+02</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=25715177.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62020 IEndB=       62020 NGot=  2818572288 MDV=  2793859538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859538 LenY=  2793845173</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-9.897230 -9.897118 -9.895368 -9.895367 -9.888014 -9.888010 -9.884491 -9.884489 -9.883468 -0.790528 -0.754417 -0.695504 -0.617250 -0.566153 -0.539258 -0.518940 -0.486701 -0.465444 -0.439225 -0.423828 -0.393829 -0.378500 -0.377248 -0.353806 -0.320171 -0.312550 -0.303637 -0.302803 -0.281505 -0.268018 -0.256889 -0.252497 -0.220465 -0.205586 0.075384 0.082936 0.085262 0.098622 0.111882 0.112746 0.123953 0.134883 0.135665 0.140153 0.149631 0.163503 0.166068 0.175879 0.187653 0.191926 0.214947 0.218625 0.226109 0.232709 0.266857 0.267734 0.279936 0.288830 0.290684 0.298956 0.314540 0.315663 0.327992 0.328386 0.341886 0.343816 0.360524 0.383086 0.384872 0.403866 0.416178 0.426157 0.439353 0.449844 0.455166 0.469334 0.482285 0.487723 0.490283 0.502562 0.574906 0.575704 0.615417 0.673702 0.686335 0.732829 0.764439 0.895906 0.899065 0.950083 0.953041 0.983102 0.998775 1.029517 1.042121 1.055538 1.108197 1.135971 1.148171 1.163910 1.184343 1.203937 1.222834 1.254031 1.255607 1.267272 1.362170 1.372634 1.528296 22.419216 22.533128 22.552454 22.630381 22.641508 22.650613 22.659586 22.683819 22.706925</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">15.958811 15.957423 15.958121 15.958265 15.957014 15.957484 15.958030 15.958714 15.958637 1.393747 1.466743 1.375778 1.427685 1.463564 1.388624 1.214310 1.223862 1.279418 0.978002 0.986710 1.130489 1.021487 1.019205 1.147998 1.106595 1.048598 1.198691 1.192014 1.287587 1.137701 1.303401 1.267470 1.356344 1.372969 1.323368 1.149412 1.007325 1.096938 1.057995 1.136959 1.270721 1.142183 1.293948 1.085648 1.166667 1.230255 1.265512 1.094053 1.249858 1.223391 1.179193 0.781232 1.222434 1.462934 1.325347 1.381212 1.480675 1.140446 1.524021 1.255283 1.640383 1.151582 1.453551 1.312725 1.677263 1.258483 1.097589 1.285917 1.905723 2.423899 2.720195 2.382123 2.320017 2.453799 2.159983 1.918176 2.430181 2.246775 1.750761 2.392551 1.916791 2.354357 1.642498 1.765807 1.409692 1.605958 2.090879 2.915496 2.988448 3.021265 2.881505 3.040916 2.967853 3.109174 3.000989 2.788640 2.636348 2.773297 2.658803 2.711182 2.741232 2.823980 2.703221 2.656218 2.668003 2.671270 2.769911 2.813048 2.929709 57.432322 57.423808 57.411349 57.385268 57.401058 57.375605 57.394741 57.373011 57.372037</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.488229818361D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT324.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T22:26:39.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.180827 -0.180820 -0.141154 -0.141093 -0.592734 -0.592711 -0.427984 -0.427990 -0.405540 0.233360 0.233335 0.246483 0.246539 0.241209 0.225026 0.241189 0.224977 0.198730 0.200149 0.198706 0.200187 0.200452 0.200511</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="29">-9.88801 -9.88449 -9.88449 -9.88347 -0.79053 -0.75442 -0.69550 -0.61725 -0.56615 -0.53926 -0.51894 -0.48670 -0.46544 -0.43922 -0.42383 -0.39383 -0.37850 -0.37725 -0.35381 -0.32017 -0.31255 -0.30364 -0.30280 -0.28151 -0.26802 -0.25689 -0.25250 -0.22046 -0.20559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">0.07538 0.08294 0.08526 0.09862 0.11188 0.11275 0.12395 0.13488 0.13566 0.14015 0.14963 0.16350 0.16607 0.17588 0.18765 0.19193 0.21495 0.21862 0.22611 0.23271 0.26686 0.26773 0.27994 0.28883 0.29068 0.29896 0.31454 0.31566 0.32799 0.32839 0.34189 0.34382 0.36052 0.38309 0.38487 0.40387 0.41618 0.42616 0.43935 0.44984 0.45517 0.46933 0.48229 0.48772 0.49028 0.50256 0.57491 0.57570 0.61542 0.67370 0.68633 0.73283 0.76444 0.89591 0.89907 0.95008 0.95304 0.98310 0.99878 1.02952 1.04212 1.05554 1.10820 1.13597 1.14817 1.16391 1.18434 1.20394 1.22283 1.25403 1.25561 1.26727 1.36217 1.37263 1.52830 22.41922 22.53313 22.55245 22.63038 22.64151 22.65061 22.65959 22.68382 22.70693</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">O|O|O|O|O|O|O|O|O|O|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</array>
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0.48932 -0.39523 0.79203 -0.03212 -0.35858 1.46652 0.19334 -0.62895 1.07523 -0.29434 -0.35626 0.08570 0.08023 0.23669 -0.02045 -0.11221 0.31958 0.21622 0.11466 -0.53989 0.35362 -0.04849 -0.76056 0.17423 -0.34185 -0.32588 0.80450 -0.43706 -0.93740 -0.28320 0.24742 0.89394 -0.27840 0.37642 0.35701 -0.04960 0.36281 -0.96186 0.02616 -1.75515 -1.01394 -0.01047 -1.10239 -0.47870 -1.02633 -0.16684 0.02640 0.15665 -0.08814 1.22491 -0.23996 1.52933 0.62158 -0.04769 2.31505 0.66947 -0.14843 -0.83978 0.09695 0.32299 0.14972 0.61973 -0.63401 0.25122 -0.06935 0.04101 -0.07385 -0.01741 0.01404 -0.00408 -0.09983 -0.05769 0.06486</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   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">2   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">3   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">4   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">5   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">6   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">7   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">8   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">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.17426 0.81425 0.73175 0.53595 0.83314 0.89674 0.90813 0.01292 0.11409 0.16355 1.17426 0.81425 0.73175 0.53595 0.83315 0.89673 0.90813 0.01293 0.11408 0.16354 1.17428 0.81426 0.73109 0.52693 0.89722 0.82518 0.90755 0.12591 -0.00992 0.15185 1.17428 0.81426 0.73109 0.52693 0.89722 0.82517 0.90755 0.12591 -0.00992 0.15185 1.17423 0.81437 0.72995 0.61543 0.87398 0.88702 0.91610 0.15993 0.16784 0.22814 1.17423 0.81437 0.72995 0.61543 0.87397 0.88703 0.91610 0.15992 0.16785 0.22814 1.17430 0.81423 0.72616 0.63183 0.88769 0.87951 0.88870 0.12854 0.11188 0.16845 1.17430 0.81423 0.72616 0.63183 0.88767 0.87953 0.88870 0.12852 0.11190 0.16845 1.17433 0.81425 0.72517 0.61793 0.85503 0.88244 0.90596 0.07746 0.16654 0.18163 0.51712 0.25106 0.51712 0.25106 0.51771 0.24393 0.51771 0.24393 0.51419 0.25015 0.51266 0.27342 0.51419 0.25015 0.51266 0.27342 0.51370 0.29150 0.51464 0.28887 0.51370 0.29150 0.51464 0.28887 0.51504 0.28824 0.51504 0.28824</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.184769 -0.184766 -0.144348 -0.144346 -0.566986 -0.566987 -0.411293 -0.411291 -0.400742 0.231815 0.231813 0.238357 0.238355 0.235661 0.213923 0.235658 0.213925 0.194803 0.196490 0.194804 0.196490 0.196717 0.196717</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">-8.61351660e-06 -9.49791015e-02 -1.44721783e-07</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -0.2414 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2414</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.9163 -56.8096 -53.3365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 1.3082 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2288 -1.1221 2.3510 0.0000 1.3082 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0004 0.3713 -0.0040 -0.0014 4.4875 -0.0017 0.0001 4.8328 -0.0013 0.2722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-779.8007 -662.2468 -166.3982 0.0124 12.6158 0.0002 0.0005 3.0466 0.0011 -220.7692 -147.5285 -129.2685 0.0002 5.3174 0.0019</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">-350.7874306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.439E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.946E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9135894,-0.8342881,1.7478775,-0.0000063,0.9726445,-0.0000766</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000086 -0.0949791 -0.0000001</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.61074515"
                        y3="1.13928754"
                        z3="-0.4479045">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000165375 0.000267001 -0.000160831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000165829 0.000268190 0.000160599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013301 -0.000471924 0.000631970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013189 -0.000474986 -0.000633887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000228708 0.000024379 -0.000308037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000231044 0.000025684 0.000309922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000173848 0.000250560 -0.000267975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000173354 0.000253686 0.000267904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001097 -0.000040654 -0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011822 -0.000115842 0.000049940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011916 -0.000116073 -0.000049348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000085975 0.000264247 0.000052552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000085922 0.000265920 -0.000053568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000068334 -0.000114110 0.000034496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000200950 -0.000151306 -0.000129269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000068708 -0.000113749 -0.000034109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000202504 -0.000151936 0.000128056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000080367 0.000098388 -0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000062511 -0.000076860 -0.000090966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000079603 0.000098626 0.000001866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000062969 -0.000077026 0.000091562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016748 0.000043259 -0.000096084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016410 0.000044529 0.000097524</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.61098434"
                        y3="1.13917653"
                        z3="0.44791872"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.54439202"
                        y3="-0.09649496"
                        z3="-0.44635332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54438213"
                        y3="-0.09679519"
                        z3="0.44641565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.02514585"
                        y3="1.23333738"
                        z3="0.1533282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02541757"
                        y3="1.23292441"
                        z3="-0.15328354"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20224206"
                        y3="-1.25915324"
                        z3="0.48619685"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20201393"
                        y3="-1.2593937"
                        z3="-0.48613602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00019475"
                        y3="-2.11558782"
                        z3="0.00003662"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.48225522"
                        y3="1.64260646"
                        z3="-1.41460886"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.48258771"
                        y3="1.64255034"
                        z3="1.41460658"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.97352266"
                        y3="-0.38586199"
                        z3="-1.41472568"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.97342697"
                        y3="-0.38625287"
                        z3="1.4148011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.77670641"
                        y3="1.81871806"
                        z3="-0.38573132"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11135563"
                        y3="1.28921249"
                        z3="1.2450661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.77708151"
                        y3="1.81816199"
                        z3="0.38578817"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.11169155"
                        y3="1.28876483"
                        z3="-1.2450164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.09171608"
                        y3="-1.90739223"
                        z3="0.61935707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96449348"
                        y3="-0.8503727"
                        z3="1.48755071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09135943"
                        y3="-1.90780593"
                        z3="-0.61930319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96433375"
                        y3="-0.85056748"
                        z3="-1.48748912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.31671974"
                        y3="-2.78034918"
                        z3="0.82929041"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3172293"
                        y3="-2.78031273"
                        z3="-0.82920423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14)]</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="C"
                        id="a1"
                        x3="-0.61075"
                        y3="1.13929"
                        z3="-0.44791"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.61098"
                        y3="1.13918"
                        z3="0.44792"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.54439"
                        y3="-0.0965"
                        z3="-0.44635"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54438"
                        y3="-0.0968"
                        z3="0.44642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.02515"
                        y3="1.23334"
                        z3="0.15333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02542"
                        y3="1.23292"
                        z3="-0.15328"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20224"
                        y3="-1.25915"
                        z3="0.4862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20201"
                        y3="-1.25939"
                        z3="-0.48614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0002"
                        y3="-2.11559"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.48226"
                        y3="1.64261"
                        z3="-1.41461"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.48259"
                        y3="1.64255"
                        z3="1.41461"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.97352"
                        y3="-0.38586"
                        z3="-1.41473"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.97343"
                        y3="-0.38625"
                        z3="1.4148"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.77671"
                        y3="1.81872"
                        z3="-0.38573"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11136"
                        y3="1.28921"
                        z3="1.24507"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.77708"
                        y3="1.81816"
                        z3="0.38579"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.11169"
                        y3="1.28877"
                        z3="-1.24502"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.09172"
                        y3="-1.90739"
                        z3="0.61936"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96449"
                        y3="-0.85037"
                        z3="1.48755"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09136"
                        y3="-1.90781"
                        z3="-0.6193"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96433"
                        y3="-0.85057"
                        z3="-1.48749"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.31672"
                        y3="-2.78035"
                        z3="0.82929"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.31723"
                        y3="-2.78031"
                        z3="-0.8292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</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/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/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-14220.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=000144971-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000144971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000639 0.000195 0.006614 0.002259</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">-6.127065e-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">462.5015039521</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="C"
                                 id="a1"
                                 x3="-0.610745"
                                 y3="1.139288"
                                 z3="-0.447905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.610984"
                                 y3="1.139177"
                                 z3="0.447919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.544392"
                                 y3="-0.096495"
                                 z3="-0.446353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.544382"
                                 y3="-0.096795"
                                 z3="0.446416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.025146"
                                 y3="1.233337"
                                 z3="0.153328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.025418"
                                 y3="1.232924"
                                 z3="-0.153284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.202242"
                                 y3="-1.259153"
                                 z3="0.486197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.202014"
                                 y3="-1.259394"
                                 z3="-0.486136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000195"
                                 y3="-2.115588"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.482255"
                                 y3="1.642606"
                                 z3="-1.414609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.482588"
                                 y3="1.64255"
                                 z3="1.414607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.973523"
                                 y3="-0.385862"
                                 z3="-1.414726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.973427"
                                 y3="-0.386253"
                                 z3="1.414801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.776706"
                                 y3="1.818718"
                                 z3="-0.385731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.111356"
                                 y3="1.289212"
                                 z3="1.245066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.777082"
                                 y3="1.818162"
                                 z3="0.385788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.111692"
                                 y3="1.288765"
                                 z3="-1.245016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.091716"
                                 y3="-1.907392"
                                 z3="0.619357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.964493"
                                 y3="-0.850373"
                                 z3="1.487551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.091359"
                                 y3="-1.907806"
                                 z3="-0.619303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.964334"
                                 y3="-0.850567"
                                 z3="-1.487489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.31672"
                                 y3="-2.780349"
                                 z3="0.82929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.317229"
                                 y3="-2.780313"
                                 z3="-0.829204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.514966 0.000000 1.548825 2.640502 0.000000 2.640508 1.548826 3.215208 0.000000 1.539759 2.654210 1.535967 3.820560 0.000000 2.654228 1.539759 3.820574 1.535965 4.062152 0.000000 2.641010 3.006866 1.529212 2.982717 2.645842 4.127611 0.000000 3.006864 2.641007 2.982727 1.529217 4.127612 2.645833 2.593430 0.000000 3.341802 3.341801 2.580803 2.580794 3.916532 3.916522 1.553946 1.553943 0.000000 1.097431 2.217571 2.256131 3.255179 2.237508 2.836759 3.542831 3.481441 4.044456 0.000000 2.217566 1.097431 3.255165 2.256130 2.836725 2.237499 3.481448 3.542835 4.044464 2.989211 0.000000 2.262297 3.531978 1.098013 3.990372 2.254609 4.494801 2.229578 3.421896 2.981196 2.517650 4.260524 0.000000 3.531982 2.262310 3.990351 1.098014 4.494772 2.254624 3.421861 2.229577 2.981164 4.260540 2.517666 4.856402 0.000000 2.270876 3.554320 2.278226 4.799319 1.094577 4.843303 3.565457 5.031408 4.830796 2.520736 3.727633 2.562051 5.537831 0.000000 2.267259 2.840614 2.258878 3.990398 1.096561 4.367087 2.810077 4.524475 4.195207 3.138906 2.623383 3.146326 4.418308 1.839175 0.000000 3.554333 2.270872 4.799324 2.278220 4.843289 1.094578 5.031398 3.565451 4.830783 3.727670 2.520716 5.537853 2.562065 5.607121 4.991490 0.000000 2.840668 2.267274 3.990458 2.258885 4.367135 1.096558 4.524505 2.810076 4.195217 2.623457 3.138907 4.418389 3.146336 4.991558 4.902514 1.839165 0.000000 3.551701 4.076219 2.171324 4.065634 3.175814 5.235394 1.108652 3.534215 2.191201 4.396575 4.456630 2.542935 4.412707 3.919606 3.257326 6.135104 5.599995 0.000000 2.798192 2.742494 2.155133 2.818917 2.692022 3.996503 1.107400 2.959137 2.177920 3.856168 2.883406 3.107591 2.975243 3.730596 2.439655 4.725923 4.637429 1.772479 0.000000 4.076215 3.551701 4.065642 2.171336 5.235394 3.175800 3.534217 1.108651 2.191199 4.456616 4.396585 4.412740 2.542953 6.135112 5.599965 3.919600 3.257299 4.362613 3.859434 0.000000 2.742468 2.798168 2.818917 2.155137 3.996489 2.692014 2.959127 1.107402 2.177918 2.883374 3.856147 2.975273 3.107594 4.725921 4.637389 3.730595 2.439665 3.859420 3.545594 1.772480 0.000000 4.225514 3.949015 3.506291 2.975770 4.695842 4.471181 2.176923 2.197133 1.109055 5.023542 4.464543 4.001798 2.969713 5.674238 4.757074 5.234155 4.907378 2.570348 2.408240 2.451346 3.083979 0.000000 3.949027 4.225521 2.975800 3.506290 4.471212 4.695842 2.197147 2.176922 1.109058 4.464543 5.023556 2.969771 4.001773 5.234193 4.907395 5.674235 4.757095 2.451351 3.083987 2.570335 2.408249 1.775526 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14</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="C"
                                 id="a1"
                                 x3="-0.609789"
                                 y3="-1.181066"
                                 z3="0.449401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.609767"
                                 y3="-1.181079"
                                 z3="-0.449379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.543307"
                                 y3="0.054816"
                                 z3="0.450117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.543297"
                                 y3="0.054794"
                                 z3="-0.450129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.025652"
                                 y3="-1.274961"
                                 z3="-0.148406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.025643"
                                 y3="-1.274979"
                                 z3="0.148397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.203293"
                                 y3="1.217444"
                                 z3="-0.483252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.203311"
                                 y3="1.217424"
                                 z3="0.483256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000019"
                                 y3="2.073748"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.479012"
                                 y3="-1.684403"
                                 z3="1.415788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.478977"
                                 y3="-1.684432"
                                 z3="-1.415756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.970061"
                                 y3="0.344223"
                                 z3="1.419528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.970026"
                                 y3="0.344213"
                                 z3="-1.419549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.775967"
                                 y3="-1.860266"
                                 z3="0.392468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.114511"
                                 y3="-1.330821"
                                 z3="-1.239932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.775937"
                                 y3="-1.860293"
                                 z3="-0.392497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.114554"
                                 y3="-1.330836"
                                 z3="1.239916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.093018"
                                 y3="1.865778"
                                 z3="-0.614254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.968012"
                                 y3="0.808644"
                                 z3="-1.485181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.093044"
                                 y3="1.865741"
                                 z3="0.614272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.968013"
                                 y3="0.808616"
                                 z3="1.485179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.314995"
                                 y3="2.738481"
                                 z3="-0.830014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.314936"
                                 y3="2.738502"
                                 z3="0.83001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14/c1-2-6-4-8(6)9-5-7(9)3-1/h6-9H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23CCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s1s3;s2s4;s3;s4;s7s8;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1633148 1.8243846 1.1414852</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= 3403 NPrTT= 16884 LenC2= 3354 LenP2D= 12394.</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= 118 RedAO= T EigKep= 2.10D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-350.585005394078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.643078061636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058072667558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.784442412317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141364350682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.784844525261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402112944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786777547067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001933021805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786794505415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016958348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.786794951241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787429449505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000634498264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432147144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002697639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432173492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432217658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432224581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432224711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432224745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.787432224745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-350.787432225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.488229775474e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.738041682762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.759297690376e+02</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=25715377.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62220 IEndB=       62220 NGot=  2818572288 MDV=  2793859338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859338 LenY=  2793844973</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=   7021 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 2818571936 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=25719159.</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= 7021 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 3.97D-15 1.39D-09 XBig12= 8.52D+01 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 3.97D-15 1.39D-09 XBig12= 6.62D+00 5.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 3.97D-15 1.39D-09 XBig12= 1.36D-02 1.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 3.97D-15 1.39D-09 XBig12= 2.66D-06 1.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 3.97D-15 1.39D-09 XBig12= 2.40D-10 1.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.97D-15 1.39D-09 XBig12= 9.18D-15 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 72 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 87.87 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">95.846 0.000 93.241 1.650 0.000 74.511</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">145.818 0.000 146.006 3.322 0.000 129.885</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">PT509.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T22:27:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.89723 -9.89712 -9.89537 -9.89537 -9.88801 -9.88801 -9.88449 -9.88449 -9.88347 -0.79053 -0.75442 -0.69550 -0.61725 -0.56615 -0.53926 -0.51894 -0.48670 -0.46544 -0.43923 -0.42383 -0.39383 -0.37850 -0.37725 -0.35381 -0.32017 -0.31255 -0.30364 -0.30280 -0.28150 -0.26802 -0.25689 -0.25250 -0.22046 -0.20559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">0.07538 0.08294 0.08526 0.09862 0.11188 0.11275 0.12395 0.13488 0.13567 0.14015 0.14963 0.16350 0.16607 0.17588 0.18765 0.19193 0.21495 0.21862 0.22611 0.23271 0.26686 0.26773 0.27994 0.28883 0.29068 0.29896 0.31454 0.31566 0.32799 0.32839 0.34189 0.34382 0.36052 0.38309 0.38487 0.40387 0.41618 0.42616 0.43935 0.44984 0.45517 0.46933 0.48229 0.48772 0.49028 0.50256 0.57491 0.57570 0.61542 0.67370 0.68634 0.73283 0.76444 0.89591 0.89907 0.95008 0.95304 0.98310 0.99878 1.02952 1.04212 1.05554 1.10820 1.13597 1.14817 1.16391 1.18434 1.20394 1.22283 1.25403 1.25561 1.26727 1.36217 1.37263 1.52830 22.41922 22.53313 22.55245 22.63038 22.64151 22.65061 22.65959 22.68382 22.70693</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.184773 -0.184769 -0.144353 -0.144353 -0.566983 -0.566983 -0.411288 -0.411286 -0.400732 0.231816 0.231814 0.238357 0.238355 0.235661 0.213923 0.235658 0.213926 0.194802 0.196488 0.194803 0.196488 0.196714 0.196714</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.047043 0.047045 0.094003 0.094003 -0.117398 -0.117399 -0.019997 -0.019995 -0.007304</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">8.86864398e-07 9.49648921e-02 4.62418931e-07</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.58460535e+01 3.10561419e-05 9.32406597e+01 1.65037710e+00 3.81097879e-05 7.45112710e+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">-0.0004 -0.0002 0.0003 29.2829 32.6523 34.6215 181.6785 202.9863 261.7206</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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