<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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="O"
                        id="a1"
                        x3="-0.8726"
                        y3="-0.5449"
                        z3="-0.0973"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.5151"
                        y3="-0.3820"
                        z3="-0.1731"/>
                  <atom elementType="C" id="a3" x3="0.2229" y3="0.2675" z3="0.3012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1131"
                        y3="0.0107"
                        z3="0.3180"/>
                  <atom elementType="C" id="a5" x3="2.7387" y3="0.4329" z3="0.2363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2792"
                        y3="1.3876"
                        z3="-0.3066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2408"
                        y3="-0.9305"
                        z3="-0.0768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.0290"
                        y3="-0.2413"
                        z3="-0.2017"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.4853"
                        y3="-0.5021"
                        z3="-1.2634"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.5809"
                        y3="-1.3972"
                        z3="0.2382"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2298"
                        y3="0.3723"
                        z3="1.3924"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1760"
                        y3="1.2596"
                        z3="-0.1567"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1188"
                        y3="0.1003"
                        z3="1.4117"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.7540"
                        y3="0.5614"
                        z3="1.3248"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6861"
                        y3="1.4337"
                        z3="-0.2080"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3181"
                        y3="1.7267"
                        z3="-0.2282"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6745"
                        y3="2.1448"
                        z3="0.2029"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9967"
                        y3="1.3870"
                        z3="-1.3651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2131"
                        y3="-0.5501"
                        z3="0.2506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0849"
                        y3="-1.9196"
                        z3="0.3674"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2668"
                        y3="-1.0742"
                        z3="-1.1626"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1287"
                        y3="-1.2317"
                        z3="0.2539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0606"
                        y3="-0.3584"
                        z3="-1.2896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8923"
                        y3="0.3598"
                        z3="0.1005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-32406.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=000137240.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000137240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 4 3 5 9 10 11 12 6 7 13 8 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4209 1.4213 1.522 1.5261 1.0973 1.0973 1.0962 1.0937 1.521 1.521 1.0974 1.5203 1.0962 1.0963 1.0956 1.0948 1.0955 1.0942 1.0954 1.0956 1.0947 1.0946 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 5 5 9 1 1 1 2 2 11 1 1 1 6 6 7 2 2 2 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">4 5 9 10 9 10 10 2 11 12 11 12 12 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.56 111.6698 109.4682 109.202 110.2906 110.2056 105.8309 108.8559 109.7965 111.6027 110.2209 107.0397 109.2871 109.2199 109.2307 109.1278 111.8767 109.5594 107.7804 111.4944 109.8882 109.8948 109.0401 109.1968 107.2238 110.7523 112.0038 111.5984 106.0436 108.289 107.9142 111.471 110.3632 110.8554 108.605 108.7269 106.6685 111.0145 110.9941 110.2635 108.313 108.0665 108.0826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 4 3 3 3 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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:atom4" size="51">2 11 12 6 7 13 1 11 12 1 11 12 1 11 12 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-179.995 59.267 -62.0723 59.9936 -177.3541 -59.7537 -179.3522 -58.8754 59.8787 58.2199 178.6967 -62.5492 -57.2159 63.2609 -177.9851 178.2312 57.213 -60.5484 -59.8132 179.1685 61.4072 56.6736 -64.3447 177.894 164.9864 -76.8571 44.2603 43.931 162.0875 -76.7951 -75.5329 42.6236 163.741 178.4517 57.6761 -60.2809 -60.4992 178.7251 60.7682 60.0065 -60.7691 -178.7261 -60.3389 60.1881 179.9281 61.173 -178.3 -58.56 178.0351 -61.4379 58.3021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3240 NPrTT= 15792 LenC2= 3094 LenP2D= 10780.</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= 112 RedAO= T EigKep= 4.26D-03 NBF= 112</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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 8 out of a maximum of 127</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="66">0.00180 0.00329 0.00431 0.00479 0.00498 0.01046 0.01277 0.03601 0.03611 0.04538 0.04899 0.04911 0.05009 0.05419 0.05551 0.05567 0.05630 0.05662 0.05751 0.05794 0.05864 0.07697 0.08371 0.08393 0.11086 0.12187 0.12220 0.13719 0.15579 0.15909 0.15974 0.16000 0.16000 0.16020 0.16029 0.16079 0.16313 0.17375 0.20069 0.21626 0.21908 0.22515 0.26370 0.29849 0.30025 0.30193 0.30366 0.31130 0.33877 0.33948 0.33990 0.34049 0.34092 0.34107 0.34138 0.34184 0.34202 0.34250 0.34278 0.34284 0.34295 0.34379 0.34404 0.35271 0.40874 0.42765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.77846301D-08.</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">0.00184799 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.77475 2.79614 2.89710 2.92204 2.09286 2.09222 2.10742 2.10242 2.91583 2.89841 2.10834 2.91810 2.09662 2.09628 2.08990 2.08801 2.08836 2.08832 2.08511 2.08758 2.09039 2.09047 2.08915 1.99878 1.96575 1.89442 1.89895 1.91810 1.92146 1.86202 1.87727 1.91971 1.93178 1.93009 1.92283 1.88262 1.95531 1.83784 1.88852 1.96300 1.90418 1.91280 1.96349 1.91094 1.91004 1.90966 1.91045 1.85615 1.92496 1.95342 1.92027 1.87920 1.89250 1.89188 1.93308 1.92526 1.92105 1.89955 1.89631 1.88769 1.93600 1.93603 1.94597 1.87802 1.88259 1.88259 2.93370 0.83054 -1.24810 1.19650 -2.94760 -0.90332 3.10639 -1.08020 0.99936 0.97845 3.07504 -1.12858 -1.04139 1.05520 3.13476 3.13946 1.01211 -1.01600 -1.02924 3.12660 1.09848 1.01679 -1.11055 -3.13867 3.08744 -1.10404 1.00049 1.02119 3.11289 -1.06576 -1.10505 0.98665 3.09118 3.09887 0.99472 -1.08696 -1.05019 3.12885 1.04716 1.07115 -1.03300 -3.11468 -1.04255 1.04360 -3.14106 1.08552 -3.11152 -1.01299 3.11315 -1.08389 1.01463</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">-0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">-0.00017 -0.00026 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 0.00002 0.00005 0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00017 -0.00002 -0.00004 -0.00007 0.00004 -0.00001 0.00011 0.00010 0.00000 0.00006 -0.00002 0.00009 -0.00022 0.00012 -0.00003 -0.00006 0.00003 -0.00019 0.00014 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00017 -0.00009 -0.00005 0.00013 0.00007 0.00012 0.00008 0.00006 -0.00025 0.00000 0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00000 0.00004 0.00005 -0.00023 -0.00027 -0.00003 -0.00106 -0.00098 -0.00086 -0.00053 -0.00049 -0.00071 -0.00054 -0.00049 -0.00072 -0.00061 -0.00056 -0.00079 -0.00051 -0.00052 -0.00048 -0.00055 -0.00055 -0.00052 -0.00040 -0.00041 -0.00037 -0.00017 -0.00018 -0.00012 -0.00023 -0.00024 -0.00019 -0.00030 -0.00031 -0.00025 0.00139 0.00131 0.00134 0.00154 0.00145 0.00149 0.00142 0.00133 0.00137 0.00012 0.00008 0.00011 0.00010 0.00007 0.00009 0.00012 0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00007 0.00010 -0.00007 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00000 0.00007 -0.00004 -0.00002 -0.00003 -0.00016 0.00006 -0.00005 0.00002 0.00011 0.00003 0.00019 -0.00025 0.00008 -0.00015 0.00013 -0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00003 -0.00004 -0.00021 0.00007 0.00010 0.00011 -0.00008 0.00001 0.00000 0.00002 -0.00012 0.00004 0.00002 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00037 -0.00033 -0.00037 -0.00035 -0.00058 -0.00068 -0.00054 -0.00056 -0.00044 -0.00050 -0.00052 -0.00040 -0.00051 -0.00053 -0.00041 -0.00053 -0.00056 -0.00053 -0.00054 -0.00058 -0.00054 -0.00061 -0.00064 -0.00061 -0.00032 -0.00027 -0.00015 -0.00002 0.00002 0.00014 -0.00001 0.00003 0.00015 0.00025 0.00019 0.00019 0.00023 0.00017 0.00017 0.00029 0.00024 0.00024 -0.00006 -0.00008 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">-0.00010 -0.00016 -0.00008 -0.00004 -0.00003 -0.00003 0.00008 0.00001 0.00014 -0.00004 0.00003 -0.00005 0.00001 -0.00002 -0.00006 -0.00011 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00011 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00008 -0.00006 0.00005 0.00000 0.00001 0.00020 -0.00020 0.00031 -0.00028 0.00002 -0.00012 -0.00006 0.00013 -0.00002 0.00001 -0.00004 0.00004 0.00006 -0.00004 -0.00038 -0.00002 0.00005 0.00025 0.00000 0.00013 0.00008 0.00008 -0.00037 0.00003 0.00007 0.00012 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00060 -0.00060 -0.00039 -0.00141 -0.00156 -0.00155 -0.00107 -0.00104 -0.00115 -0.00104 -0.00101 -0.00112 -0.00112 -0.00109 -0.00120 -0.00104 -0.00108 -0.00101 -0.00109 -0.00113 -0.00106 -0.00101 -0.00105 -0.00098 -0.00049 -0.00045 -0.00027 -0.00026 -0.00022 -0.00004 -0.00031 -0.00027 -0.00010 0.00164 0.00150 0.00154 0.00176 0.00162 0.00166 0.00171 0.00157 0.00161 0.00006 0.00000 0.00004 0.00008 0.00002 0.00006 0.00009 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.77465 2.79598 2.89702 2.92201 2.09284 2.09219 2.10750 2.10244 2.91598 2.89837 2.10837 2.91805 2.09663 2.09626 2.08984 2.08791 2.08838 2.08829 2.08507 2.08757 2.09037 2.09047 2.08911 1.99866 1.96574 1.89438 1.89895 1.91810 1.92144 1.86210 1.87721 1.91976 1.93178 1.93010 1.92304 1.88242 1.95561 1.83755 1.88854 1.96289 1.90412 1.91293 1.96347 1.91095 1.91000 1.90970 1.91051 1.85611 1.92458 1.95340 1.92032 1.87945 1.89249 1.89201 1.93316 1.92533 1.92068 1.89958 1.89638 1.88781 1.93596 1.93602 1.94595 1.87800 1.88265 1.88264 2.93309 0.82994 -1.24850 1.19509 -2.94916 -0.90487 3.10532 -1.08124 0.99821 0.97741 3.07403 -1.12970 -1.04251 1.05411 3.13357 3.13842 1.01104 -1.01701 -1.03033 3.12547 1.09743 1.01578 -1.11160 -3.13964 3.08696 -1.10449 1.00022 1.02093 3.11267 -1.06580 -1.10536 0.98637 3.09109 3.10051 0.99622 -1.08543 -1.04842 3.13047 1.04882 1.07286 -1.03143 -3.11308 -1.04249 1.04359 -3.14102 1.08561 -3.11150 -1.01293 3.11323 -1.08387 1.01469</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">0.000054 0.000013 0.007407 0.001848</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.256047e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 4 3 5 9 10 11 12 6 7 13 8 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4683 1.4797 1.5331 1.5463 1.1075 1.1072 1.1152 1.1126 1.543 1.5338 1.1157 1.5442 1.1095 1.1093 1.1059 1.1049 1.1051 1.1051 1.1034 1.1047 1.1062 1.1062 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 5 5 9 1 1 1 2 2 11 1 1 1 6 6 7 2 2 2 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">4 5 9 10 9 10 10 2 11 12 11 12 12 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">114.5214 112.6293 108.5422 108.8016 109.8992 110.0918 106.6857 107.5597 109.9913 110.6828 110.5861 110.1702 107.8661 112.0308 105.3003 108.2044 112.4716 109.1014 109.5953 112.5 109.4887 109.4374 109.4156 109.4608 106.3498 110.292 111.9227 110.0236 107.6705 108.432 108.3969 110.7571 110.309 110.0681 108.836 108.6504 108.1568 110.9246 110.9263 111.4958 107.6027 107.8646 107.8644</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 4 4 3 3 3 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 2 2 2 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 11 12 6 7 13 1 11 12 1 11 12 1 11 12 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">168.0884 47.5864 -71.5111 68.5547 -168.885 -51.7564 177.9831 -61.891 57.2593 56.061 176.1869 -64.6628 -59.6675 60.4584 179.6087 179.8779 57.9898 -58.2126 -58.971 179.1409 62.9385 58.258 -63.6301 -179.8325 176.8975 -63.2569 57.3241 58.51 178.3556 -61.0634 -63.3148 56.5308 177.1117 177.5524 56.9934 -62.2784 -60.1712 179.2698 59.998 61.3726 -59.1864 -178.4582 -59.7337 59.7936 -179.9696 62.1959 -178.2768 -58.04 178.3701 -62.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-0.8726"
                                 y3="-0.5449"
                                 z3="-0.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.5151"
                                 y3="-0.3820"
                                 z3="-0.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.2229" y3="0.2675" z3="0.3012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1131"
                                 y3="0.0107"
                                 z3="0.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.7387" y3="0.4329" z3="0.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2792"
                                 y3="1.3876"
                                 z3="-0.3066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2408"
                                 y3="-0.9305"
                                 z3="-0.0768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.0290"
                                 y3="-0.2413"
                                 z3="-0.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.4853"
                                 y3="-0.5021"
                                 z3="-1.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.5809"
                                 y3="-1.3972"
                                 z3="0.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.2298"
                                 y3="0.3723"
                                 z3="1.3924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.1760"
                                 y3="1.2596"
                                 z3="-0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.1188"
                                 y3="0.1003"
                                 z3="1.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.7540"
                                 y3="0.5614"
                                 z3="1.3248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6861"
                                 y3="1.4337"
                                 z3="-0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3181"
                                 y3="1.7267"
                                 z3="-0.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.6745"
                                 y3="2.1448"
                                 z3="0.2029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9967"
                                 y3="1.3870"
                                 z3="-1.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2131"
                                 y3="-0.5501"
                                 z3="0.2506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.0849"
                                 y3="-1.9196"
                                 z3="0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2668"
                                 y3="-1.0742"
                                 z3="-1.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1287"
                                 y3="-1.2317"
                                 z3="0.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.0606"
                                 y3="-0.3584"
                                 z3="-1.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.8923"
                                 y3="0.3598"
                                 z3="0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.394451 0.000000 1.420886 1.522035 0.000000 1.421269 3.682286 2.350133 0.000000 3.756178 1.526063 2.522066 4.870820 0.000000 2.399351 4.188797 2.807944 1.521042 5.136683 0.000000 2.399475 4.788393 3.684468 1.520997 6.140954 2.520133 0.000000 4.912103 2.517997 3.872749 6.169196 1.520284 6.515958 7.303464 0.000000 2.630839 1.097299 2.152652 3.963871 2.166642 4.319478 4.891581 2.768688 0.000000 2.618900 1.097328 2.149269 3.954009 2.165588 4.790855 4.854464 2.742774 1.750756 0.000000 2.067788 2.161424 1.096243 2.602743 2.763118 3.195703 3.987593 4.165523 3.064984 2.507744 0.000000 2.087896 2.118563 1.093679 2.650485 2.721271 2.463100 4.059242 4.135255 2.458178 3.031217 1.786031 0.000000 2.060674 3.993674 2.597061 1.097379 5.008742 2.153004 2.130039 6.365155 4.528640 4.160215 2.364377 3.011638 0.000000 4.049506 2.160690 2.746016 5.000558 1.096165 5.355107 6.334657 2.144797 3.072362 2.528434 2.532176 3.054245 4.895339 0.000000 4.073261 2.160839 2.772483 5.033282 1.096253 4.966493 6.382382 2.146869 2.510600 3.071572 3.117893 2.516653 5.242943 1.764934 0.000000 3.340325 5.273469 3.866292 2.166798 6.210838 1.095650 2.662632 7.606156 5.395539 5.828935 4.128963 3.525908 2.602455 6.374961 6.011379 0.000000 2.822703 4.086520 2.670963 2.181743 4.733714 1.094808 3.462513 6.195731 4.374980 4.810888 2.860599 2.082604 2.416315 4.835021 4.437267 1.749879 0.000000 2.569661 4.108888 2.992735 2.177286 5.089087 1.095550 2.928875 6.349324 3.962747 4.808489 3.686560 2.489395 3.062862 5.521443 4.823865 1.775960 1.771072 0.000000 3.358571 5.746308 4.511001 2.174635 7.020970 2.793765 1.094195 8.260275 5.896292 5.855610 4.679091 4.764988 2.481384 7.136513 7.193381 2.492808 3.702601 3.357867 0.000000 2.645755 4.880200 3.966022 2.161688 6.282178 3.470014 1.095416 7.331312 5.055249 4.696731 4.158205 4.584262 2.470609 6.415975 6.699265 3.701976 4.305303 3.888359 1.778204 0.000000 2.673428 4.932020 4.015081 2.167996 6.347779 2.787212 1.095576 7.405792 4.787475 5.056359 4.565808 4.279174 3.053584 6.716575 6.529766 2.953096 3.842131 2.776989 1.779691 1.757467 0.000000 5.060438 2.781227 4.183911 6.364569 2.168710 6.945220 7.383063 1.094716 3.134020 2.553218 4.366969 4.690310 6.491994 2.500367 3.065747 8.027414 6.714200 6.855602 8.369601 7.247214 7.531580 0.000000 5.078664 2.779694 4.201230 6.390241 2.168397 6.648900 7.423518 1.094640 2.579439 3.092279 4.733083 4.357924 6.759616 3.064037 2.504143 7.740764 6.433113 6.304205 8.418021 7.499411 7.363375 1.774735 0.000000 5.838808 3.468516 4.674623 7.017464 2.159115 7.256205 8.236724 1.094501 3.769714 3.751184 4.838189 4.808251 7.137374 2.472222 2.473005 8.329894 6.805848 7.117685 9.151981 8.300760 8.379898 1.771860 1.771980 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.9716335 0.6986721 0.6545198</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.87501 -9.87313 -9.87288 -0.94646 -0.72599 -0.69892 -0.64317 -0.61942 -0.56039 -0.51710 -0.51111 -0.44717 -0.42644 -0.40630 -0.39374 -0.37823 -0.36156 -0.34358 -0.33612 -0.33383 -0.31820 -0.30667 -0.29596 -0.29037 -0.28036 -0.27492 -0.24783 -0.19366</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.08121 0.09501 0.09743 0.11120 0.11633 0.12495 0.13366 0.14635 0.14845 0.16266 0.16769 0.17325 0.18300 0.18861 0.19037 0.19737 0.20242 0.20699 0.22373 0.22548 0.24513 0.25261 0.26537 0.27566 0.27906 0.28798 0.30200 0.30386 0.31216 0.31733 0.33544 0.34360 0.34827 0.38604 0.39474 0.40952 0.41955 0.43374 0.44778 0.49070 0.51238 0.52730 0.53148 0.59203 0.74657 0.84390 0.86349 0.88187 0.90307 0.94136 0.95565 0.97321 0.99460 1.01255 1.02433 1.04027 1.07287 1.09398 1.10040 1.10875 1.12679 1.13443 1.15402 1.15517 1.20054 1.24142 1.24776 1.28792 1.32188 1.41381 1.80167 22.48611 22.53067 22.59447 22.63478 22.65006 22.66069 22.68683 41.57583</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="112">O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="112">-18.74526 -9.93717 -9.92295 -9.88394 -9.87690 -9.87501 -9.87313 -9.87288 -0.94646 -0.72599 -0.69892 -0.64317 -0.61942 -0.56039 -0.51710 -0.51111 -0.44717 -0.42644 -0.40630 -0.39374 -0.37823 -0.36156 -0.34358 -0.33612 -0.33383 -0.31820 -0.30667 -0.29596 -0.29037 -0.28036 -0.27492 -0.24783 -0.19366 0.08121 0.09501 0.09743 0.11120 0.11633 0.12495 0.13366 0.14635 0.14845 0.16266 0.16769 0.17325 0.18300 0.18861 0.19037 0.19737 0.20242 0.20699 0.22373 0.22548 0.24513 0.25261 0.26537 0.27566 0.27906 0.28798 0.30200 0.30386 0.31216 0.31733 0.33544 0.34360 0.34827 0.38604 0.39474 0.40952 0.41955 0.43374 0.44778 0.49070 0.51238 0.52730 0.53148 0.59203 0.74657 0.84390 0.86349 0.88187 0.90307 0.94136 0.95565 0.97321 0.99460 1.01255 1.02433 1.04027 1.07287 1.09398 1.10040 1.10875 1.12679 1.13443 1.15402 1.15517 1.20054 1.24142 1.24776 1.28792 1.32188 1.41381 1.80167 22.48611 22.53067 22.59447 22.63478 22.65006 22.66069 22.68683 41.57583</array>
                     <matrix cols="112"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="112">0.58055 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12048 0.00083 0.02926 -0.03433 -0.00049 0.01393 -0.02389 0.03093 -0.00623 -0.00216 0.00281 0.01447 0.00352 0.01686 -0.01634 0.00522 0.00135 -0.01169 -0.00816 -0.00616 0.00484 -0.00196 0.00318 0.03639 -0.00125 0.04268 0.00923 -0.02494 0.01587 -0.00165 0.01767 0.01505 -0.01269 0.01485 0.00854 -0.00215 0.01554 -0.00186 0.00663 -0.00416 0.00690 -0.01359 -0.00696 -0.00509 0.00864 -0.01959 -0.00502 -0.00653 -0.01276 0.00420 -0.00513 0.00071 -0.00096 0.00245 0.00334 -0.00976 0.00464 0.00157 0.01660 -0.00527 0.01039 0.00374 -0.01009 0.00502 0.01786 -0.00276 -0.00329 0.00567 -0.00966 0.03009 -0.00129 0.00090 0.00880 -0.00672 -0.00651 0.00582 0.00360 -0.00288 -0.00088 -0.00184 0.00418 0.00459 0.00135 -0.00442 -0.00410 0.00580 0.00095 -0.00638 0.00578 0.01749 0.01743 0.02976 -0.01870 0.01766 -0.02937 0.14177 -0.00227 -0.00066 -0.00009 0.00044 -0.00027 -0.00026 -0.00012 -1.73074 0.45924 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                        <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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="112">1   O  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   H  1S|2S|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|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="112">1.13228 0.85944 0.93848 0.90394 0.96226 1.19377 1.29970 0.12985 0.38876 0.43432 1.17425 0.81419 0.72696 0.59900 0.86237 0.90067 0.92028 0.04532 0.15580 0.19214 1.17432 0.81415 0.74581 0.58618 0.80534 0.88445 0.93468 0.00761 0.12803 0.16687 1.17438 0.81412 0.74886 0.47547 0.77220 0.87189 0.92872 -0.01531 0.03986 0.11938 1.17425 0.81430 0.72589 0.58485 0.86490 0.89744 0.91608 0.05344 0.15261 0.17344 1.17421 0.81430 0.72849 0.67373 0.92597 0.89160 0.91644 0.24852 0.15591 0.21799 1.17421 0.81427 0.72788 0.67938 0.89380 0.90876 0.92841 0.17251 0.19252 0.22822 1.17422 0.81434 0.72714 0.66871 0.88978 0.91312 0.92005 0.15860 0.20594 0.22150 0.51614 0.27710 0.51640 0.27849 0.52286 0.30064 0.52510 0.28673 0.52502 0.29811 0.51918 0.28568 0.51925 0.28453 0.51372 0.26498 0.51758 0.25584 0.51103 0.25550 0.51388 0.28204 0.51324 0.25494 0.51208 0.26526 0.51529 0.27099 0.51543 0.27108 0.51615 0.26723</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1084 1.3714 0.7142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.4856 -53.4323 -51.6903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7615 -0.6698 -0.6241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0505 -1.8962 -0.1543 -0.7615 -0.6698 -0.6241</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.6183 -5.3085 -0.3984 0.0313 0.0692 2.7571 -0.9584 -1.6557 1.1431 -0.3384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2091.8930 -263.8746 -113.1548 10.4639 0.5891 7.9324 -2.7916 -0.0641 0.9464 -394.6838 -369.2809 -65.3085 -0.7362 -0.1913 2.4804</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="O"
                                 id="a1"
                                 x3="-0.863982"
                                 y3="-0.359395"
                                 z3="-0.253304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.556049"
                                 y3="-0.348538"
                                 z3="-0.164059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.286168"
                                 y3="0.413266"
                                 z3="0.232659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.171154"
                                 y3="0.084349"
                                 z3="0.279388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.848353"
                                 y3="0.392482"
                                 z3="0.250452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.574958"
                                 y3="1.472409"
                                 z3="-0.26011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.165224"
                                 y3="-1.012537"
                                 z3="-0.122018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.125452"
                                 y3="-0.378816"
                                 z3="-0.147852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.545644"
                                 y3="-0.503599"
                                 z3="-1.260596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.528651"
                                 y3="-1.353648"
                                 z3="0.299398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.227724"
                                 y3="0.528094"
                                 z3="1.340389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.293547"
                                 y3="1.431272"
                                 z3="-0.216104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.09612"
                                 y3="0.132575"
                                 z3="1.391502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.844485"
                                 y3="0.55793"
                                 z3="1.347523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.863197"
                                 y3="1.398379"
                                 z3="-0.216997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.578718"
                                 y3="1.751077"
                                 z3="0.111217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.868824"
                                 y3="2.260259"
                                 z3="0.058537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.603323"
                                 y3="1.455459"
                                 z3="-1.36473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.173403"
                                 y3="-0.790894"
                                 z3="0.272541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.836077"
                                 y3="-1.989901"
                                 z3="0.270283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.22484"
                                 y3="-1.085768"
                                 z3="-1.222674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.149552"
                                 y3="-1.376388"
                                 z3="0.329551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.169984"
                                 y3="-0.53073"
                                 z3="-1.242698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.038615"
                                 y3="0.164965"
                                 z3="0.156503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.421700 0.000000 1.468336 1.533078 0.000000 1.479651 3.778369 2.479677 0.000000 3.821062 1.546279 2.562331 5.029038 0.000000 2.506590 4.515561 3.090412 1.542992 5.553306 0.000000 2.395735 4.767922 3.751109 1.533774 6.186753 2.557819 0.000000 4.990586 2.569633 3.938564 6.328056 1.544192 6.952347 7.318212 0.000000 2.615670 1.107496 2.157946 4.065934 2.187071 4.678134 4.873156 2.812326 0.000000 2.649284 1.107153 2.161065 3.969482 2.189287 5.013905 4.725083 2.809574 1.776641 0.000000 2.125868 2.190044 1.115198 2.660310 2.841486 3.362790 4.003033 4.269617 3.092964 2.513369 0.000000 2.132544 2.182737 1.112555 2.852098 2.797104 2.869137 4.236053 4.238463 2.530303 3.089822 1.800759 0.000000 2.113193 3.998696 2.664019 1.115686 5.081078 2.179969 2.178304 6.429548 4.549812 4.067002 2.357817 3.159354 0.000000 4.142084 2.183262 2.794430 5.149935 1.109483 5.726353 6.382987 2.180485 3.100987 2.546393 2.616941 3.116881 4.959077 0.000000 4.121038 2.182466 2.795303 5.226640 1.109305 5.438830 6.493335 2.180937 2.538221 3.101827 3.182540 2.569861 5.365105 1.776071 0.000000 3.457855 5.554276 4.091678 2.188036 6.570571 1.105927 2.804093 7.997362 5.764071 5.979962 4.182769 3.899211 2.541019 6.649030 6.459906 0.000000 2.823037 4.311046 2.843535 2.207886 5.077122 1.104929 3.524833 6.552759 4.586677 4.966001 3.006502 2.332058 2.521012 5.174427 4.817756 1.784875 0.000000 2.748504 4.690031 3.462221 2.183995 5.784419 1.105114 2.819764 7.079673 4.589410 5.266271 4.023991 3.116373 3.099047 6.151463 5.586000 1.793656 1.792451 0.000000 3.378605 5.763064 4.619455 2.185200 7.120808 2.821574 1.105091 8.319707 5.927946 5.729819 4.716985 5.013026 2.533767 7.226733 7.385547 2.615586 3.829675 3.192476 0.000000 2.611867 4.708873 3.940182 2.178238 6.163512 3.512419 1.103394 7.157745 4.873619 4.410953 4.107591 4.662139 2.511886 6.318281 6.648278 3.817294 4.363974 3.820726 1.796125 0.000000 2.653478 4.951875 4.085618 2.176147 6.421759 2.809474 1.104699 7.462024 4.806024 4.998413 4.592825 4.441589 3.097141 6.792964 6.651809 3.154708 3.830950 2.619980 1.795101 1.788159 0.000000 5.148739 2.833087 4.258871 6.487495 2.197334 7.326826 7.337728 1.106184 3.173431 2.621173 4.475442 4.800986 6.512536 2.545791 3.106888 8.339956 7.037009 7.516067 8.343718 7.012768 7.541586 0.000000 5.133134 2.833604 4.260496 6.550198 2.197391 7.104385 7.435949 1.106232 2.624541 3.167317 4.830616 4.464315 6.829571 3.106666 2.545823 8.190366 6.778645 7.059570 8.483851 7.314586 7.415651 1.785363 0.000000 5.939995 3.534786 4.759539 7.211267 2.204051 7.736244 8.292591 1.105530 3.828315 3.827068 4.967708 4.925245 7.240905 2.527282 2.528489 8.762205 7.218903 7.898022 9.262203 8.164996 8.470605 1.787777 1.787813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.6587824 0.6619617 0.6175278</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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3240 NPrTT= 15792 LenC2= 3077 LenP2D= 10678.</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= 112 RedAO= T EigKep= 5.00D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24.</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">-350.810999859391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.895281943011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084282083620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.063817378226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168535435215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.064726848471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000909470246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067591136292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002864287821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067614778794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023642502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067617008015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002229221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702528041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085520026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702589170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702588553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702593427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702593470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702593482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.067702593481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-351.067702593</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.497703054643e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.611814551737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.135483844046e+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=21058286.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57574 IEndB=       57574 NGot=   939524096 MDV=   919441567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   919441567 LenY=   919428582</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=   6328 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">-4.26293795e-02 5.39558925e-01 2.80980570e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005553407 -0.027382289 -0.012950165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003394635 -0.002756493 0.003336658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023577931 -0.002307981 -0.004485085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023193870 0.006939268 -0.001729682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618134 -0.002604564 -0.001379808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010091611 0.014812889 0.002904417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109093 -0.007660730 -0.003100700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005915209 0.001726754 0.000427559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020296 0.000663563 -0.006600270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696931 -0.006025397 0.003439467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916699 0.003939108 0.012194818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834038 0.011059657 -0.001518134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059429 0.002956933 0.012721565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986933 0.002183974 0.007973945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277590 0.008008575 -0.002055575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006599212 0.001490715 -0.000540343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003442804 0.005009339 0.002072876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604325 -0.002755381 -0.005984662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004739931 0.003038044 0.002469532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668717 -0.005350183 0.003541295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350958 0.001042733 -0.006755648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170199 -0.006705599 0.002138683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878565 -0.001647161 -0.007047019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007632756 0.002324226 0.000926278</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027382289</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007194213</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077575877652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077603854777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027977125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077603254209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000600568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077604021679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000767470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077604033673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077604034035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077604034052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077604034054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-351.077604034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.491618402680e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.593645279725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.049107859094e+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=21055755.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57574 IEndB=       57574 NGot=   939524096 MDV=   919441567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   919441567 LenY=   919428582</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=   6328 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="112">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="112">O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="112">-18.745095 -9.942847 -9.930015 -9.890112 -9.883016 -9.881327 -9.878879 -9.876713 -0.913935 -0.717909 -0.692426 -0.636945 -0.614653 -0.555859 -0.513291 -0.507862 -0.433661 -0.420074 -0.398529 -0.384472 -0.371432 -0.360766 -0.340662 -0.334176 -0.330147 -0.315815 -0.306729 -0.295447 -0.288519 -0.280854 -0.274319 -0.247599 -0.191871 0.067827 0.090309 0.093271 0.103540 0.113324 0.120886 0.134986 0.140862 0.146983 0.155207 0.164611 0.167916 0.177823 0.179400 0.182107 0.188354 0.196873 0.202167 0.211115 0.221230 0.227056 0.243466 0.251271 0.270016 0.278622 0.287329 0.298964 0.300434 0.302285 0.312339 0.330263 0.337853 0.344821 0.376970 0.378985 0.391050 0.400290 0.423913 0.436017 0.476102 0.495515 0.501840 0.516245 0.598155 0.740557 0.832967 0.856565 0.888202 0.897786 0.933027 0.949944 0.966816 0.980062 0.999899 1.008516 1.036819 1.063214 1.080441 1.086221 1.094005 1.107806 1.125637 1.137204 1.142825 1.188729 1.211450 1.231233 1.285646 1.292357 1.409357 1.760346 22.468700 22.519852 22.587245 22.631174 22.632883 22.650129 22.672932 41.555410</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="112">29.117973 15.961413 15.959356 15.959244 15.957378 15.956612 15.957809 15.956227 2.451163 1.384939 1.464669 1.498238 1.359195 1.525366 1.232418 1.462603 1.272560 0.950489 1.049951 1.137714 0.998290 1.072324 1.161095 1.057350 1.200936 1.148027 1.226067 1.178921 1.181364 1.438098 1.081503 2.031175 2.190453 1.679294 1.239450 1.077506 1.184274 1.043754 1.154737 1.100685 1.080377 1.151102 1.135143 1.142790 1.184617 1.148324 1.163552 0.896613 1.158739 1.045200 1.190258 1.128217 1.382100 1.346658 1.543465 1.591094 1.488074 1.221360 1.467281 1.627350 1.375891 1.172118 1.213742 1.552291 1.332415 1.184857 1.856312 1.857546 1.681217 2.229940 2.326865 2.095117 2.325496 2.172364 1.972577 2.267336 1.862426 2.306138 2.780683 3.054709 2.841184 2.780577 3.031422 2.899485 3.043721 2.984998 2.994702 2.653327 2.757611 2.630501 2.574380 2.579515 2.626683 2.589805 2.583069 2.605332 2.653172 2.654153 2.662017 2.716235 2.820592 2.676348 2.796642 5.126769 57.408929 57.415993 57.404176 57.395512 57.379213 57.384622 57.374969 105.846250</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.491618402680D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT557.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T03:12:22.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.242807 -0.390976 -0.247444 0.070428 -0.357197 -0.747152 -0.719957 -0.693400 0.206766 0.205111 0.176496 0.188174 0.176871 0.195137 0.196220 0.221301 0.226577 0.233475 0.204075 0.231823 0.222655 0.213715 0.213489 0.216621</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="28">-9.88133 -9.87888 -9.87671 -0.91393 -0.71791 -0.69243 -0.63694 -0.61465 -0.55586 -0.51329 -0.50786 -0.43366 -0.42007 -0.39853 -0.38447 -0.37143 -0.36077 -0.34066 -0.33418 -0.33015 -0.31582 -0.30673 -0.29545 -0.28852 -0.28085 -0.27432 -0.24760 -0.19187</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.06783 0.09031 0.09327 0.10354 0.11332 0.12089 0.13499 0.14086 0.14698 0.15521 0.16461 0.16792 0.17782 0.17940 0.18211 0.18835 0.19687 0.20217 0.21111 0.22123 0.22706 0.24347 0.25127 0.27002 0.27862 0.28733 0.29896 0.30043 0.30228 0.31234 0.33026 0.33785 0.34482 0.37697 0.37899 0.39105 0.40029 0.42391 0.43602 0.47610 0.49552 0.50184 0.51625 0.59816 0.74056 0.83297 0.85657 0.88820 0.89779 0.93303 0.94994 0.96682 0.98006 0.99990 1.00852 1.03682 1.06321 1.08044 1.08622 1.09401 1.10781 1.12564 1.13720 1.14283 1.18873 1.21145 1.23123 1.28565 1.29236 1.40936 1.76035 22.46870 22.51985 22.58724 22.63117 22.63288 22.65013 22.67293 41.55541</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="112">O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="112">-18.74510 -9.94285 -9.93002 -9.89011 -9.88302 -9.88133 -9.87888 -9.87671 -0.91393 -0.71791 -0.69243 -0.63694 -0.61465 -0.55586 -0.51329 -0.50786 -0.43366 -0.42007 -0.39853 -0.38447 -0.37143 -0.36077 -0.34066 -0.33418 -0.33015 -0.31582 -0.30673 -0.29545 -0.28852 -0.28085 -0.27432 -0.24760 -0.19187 0.06783 0.09031 0.09327 0.10354 0.11332 0.12089 0.13499 0.14086 0.14698 0.15521 0.16461 0.16792 0.17782 0.17940 0.18211 0.18835 0.19687 0.20217 0.21111 0.22123 0.22706 0.24347 0.25127 0.27002 0.27862 0.28733 0.29896 0.30043 0.30228 0.31234 0.33026 0.33785 0.34482 0.37697 0.37899 0.39105 0.40029 0.42391 0.43602 0.47610 0.49552 0.50184 0.51625 0.59816 0.74056 0.83297 0.85657 0.88820 0.89779 0.93303 0.94994 0.96682 0.98006 0.99990 1.00852 1.03682 1.06321 1.08044 1.08622 1.09401 1.10781 1.12564 1.13720 1.14283 1.18873 1.21145 1.23123 1.28565 1.29236 1.40936 1.76035 22.46870 22.51985 22.58724 22.63117 22.63288 22.65013 22.67293 41.55541</array>
                        <matrix cols="112"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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0.03847 0.03458 0.09678 -0.03085 0.01112</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="112">1   O  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   H  1S|2S|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|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="112">1.13241 0.85936 0.94368 0.92415 0.94040 1.20531 1.26029 0.16253 0.41688 0.43453 1.17429 0.81422 0.72659 0.60984 0.85169 0.89163 0.91929 0.04144 0.15027 0.19394 1.17443 0.81418 0.74515 0.60418 0.78392 0.87828 0.91570 0.02119 0.13961 0.16711 1.17450 0.81413 0.74831 0.51075 0.74126 0.87768 0.90376 0.00316 0.03779 0.12798 1.17431 0.81433 0.72423 0.60470 0.85202 0.88902 0.90908 0.05700 0.15164 0.17074 1.17425 0.81436 0.72779 0.67773 0.91292 0.88070 0.91688 0.21278 0.15233 0.22342 1.17424 0.81430 0.72721 0.68667 0.89462 0.89499 0.92240 0.17705 0.17726 0.22496 1.17426 0.81437 0.72547 0.68304 0.88243 0.90274 0.91388 0.16378 0.20230 0.22401 0.51140 0.28356 0.51209 0.28451 0.51465 0.31401 0.51629 0.30372 0.51693 0.31103 0.51387 0.29595 0.51389 0.29421 0.50855 0.28091 0.51249 0.26634 0.50796 0.26824 0.50945 0.29443 0.50953 0.25878 0.50836 0.27033 0.51080 0.27783 0.51072 0.27761 0.51133 0.27421</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.279534 -0.373196 -0.243755 0.060680 -0.347071 -0.693153 -0.693678 -0.686310 0.205041 0.203402 0.171344 0.179994 0.172038 0.190184 0.191900 0.210539 0.221171 0.223795 0.196123 0.231692 0.221303 0.211368 0.211670 0.214453</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">-5.07014589e-02 4.60686158e-01 3.74354292e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1289 1.1709 0.9515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5143</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.9011 -52.8845 -52.0886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6884 -0.9321 -0.5918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3903 -1.5931 -0.7972 -0.6884 -0.9321 -0.5918</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.1625 -9.1391 1.9921 -0.5505 -0.9033 2.9711 -1.6364 -2.8551 1.9715 -0.3932</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2197.0540 -284.2781 -112.0032 38.1795 -15.3143 36.3946 -7.1319 -10.4524 -2.3876 -422.0991 -386.7551 -68.9433 -0.6474 -4.3906 10.8302</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">-351.077604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.564E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.715E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7770932,-1.1844257,-0.5926676,-0.5118285,-0.6930235,-0.4399686</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0507015 0.4606862 0.3743543</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.86398161"
                        y3="-0.3593954"
                        z3="-0.25330413">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012346 -0.000058879 -0.000006527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020989 -0.000012173 0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021968 0.000008033 -0.000030394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020965 0.000022536 0.000018216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013474 -0.000008966 -0.000012189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007400 0.000083656 -0.000001248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000182 -0.000026488 0.000002689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002330 0.000007322 0.000008663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002941 0.000001439 0.000010904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005500 0.000012406 0.000007843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005444 0.000013862 0.000008320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013065 0.000003062 0.000011970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007777 -0.000001852 -0.000004152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003875 0.000016047 -0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004074 -0.000006062 -0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001837 -0.000037172 -0.000011076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012374 -0.000032381 -0.000016333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006885 -0.000009602 -0.000006817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008683 -0.000001468 -0.000003458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004073 0.000015574 0.000013840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016372 0.000010461 0.000005584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004111 0.000006494 0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002749 -0.000005974 0.000008364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013199 0.000000126 -0.000002139</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.55604863"
                        y3="-0.34853828"
                        z3="-0.16405879"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.28616795"
                        y3="0.41326601"
                        z3="0.23265881"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.17115366"
                        y3="0.08434912"
                        z3="0.27938764"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.84835253"
                        y3="0.39248209"
                        z3="0.25045226"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.57495775"
                        y3="1.47240893"
                        z3="-0.26010991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16522397"
                        y3="-1.01253702"
                        z3="-0.12201807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.12545196"
                        y3="-0.37881581"
                        z3="-0.14785218"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.54564389"
                        y3="-0.50359927"
                        z3="-1.26059631"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.5286507"
                        y3="-1.35364771"
                        z3="0.29939825"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.22772426"
                        y3="0.52809396"
                        z3="1.34038897"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.29354695"
                        y3="1.4312716"
                        z3="-0.21610449"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.09611966"
                        y3="0.13257455"
                        z3="1.39150209"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8444854"
                        y3="0.55793007"
                        z3="1.34752345"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.86319728"
                        y3="1.39837875"
                        z3="-0.21699661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.57871786"
                        y3="1.75107676"
                        z3="0.11121663"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.86882367"
                        y3="2.26025852"
                        z3="0.05853656"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.60332349"
                        y3="1.45545881"
                        z3="-1.36472958"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17340261"
                        y3="-0.79089371"
                        z3="0.27254051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.83607651"
                        y3="-1.98990097"
                        z3="0.27028293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22483959"
                        y3="-1.08576823"
                        z3="-1.22267391"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.14955203"
                        y3="-1.3763875"
                        z3="0.32955061"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.16998366"
                        y3="-0.53073001"
                        z3="-1.24269793"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.03861513"
                        y3="0.16496475"
                        z3="0.15650318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H16O)]</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">#pfreq=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="O"
                        id="a1"
                        x3="-0.86398"
                        y3="-0.3594"
                        z3="-0.2533"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.55605"
                        y3="-0.34854"
                        z3="-0.16406"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.28617"
                        y3="0.41327"
                        z3="0.23266"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.17115"
                        y3="0.08435"
                        z3="0.27939"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.84835"
                        y3="0.39248"
                        z3="0.25045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.57496"
                        y3="1.47241"
                        z3="-0.26011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16522"
                        y3="-1.01254"
                        z3="-0.12202"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.12545"
                        y3="-0.37882"
                        z3="-0.14785"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.54564"
                        y3="-0.5036"
                        z3="-1.2606"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.52865"
                        y3="-1.35365"
                        z3="0.2994"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.22772"
                        y3="0.52809"
                        z3="1.34039"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.29355"
                        y3="1.43127"
                        z3="-0.2161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.09612"
                        y3="0.13258"
                        z3="1.3915"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.84449"
                        y3="0.55793"
                        z3="1.34752"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8632"
                        y3="1.39838"
                        z3="-0.2170"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.57872"
                        y3="1.75108"
                        z3="0.11122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.86882"
                        y3="2.26026"
                        z3="0.05854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.60332"
                        y3="1.45546"
                        z3="-1.36473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1734"
                        y3="-0.79089"
                        z3="0.27254"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.83608"
                        y3="-1.9899"
                        z3="0.27028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22484"
                        y3="-1.08577"
                        z3="-1.22267"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.14955"
                        y3="-1.37639"
                        z3="0.32955"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.16998"
                        y3="-0.53073"
                        z3="-1.2427"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.03862"
                        y3="0.16497"
                        z3="0.1565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-31254.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=000137240-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">000137240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000022 0.008469 0.002638</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.851195e-07</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">388.4950328529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="O"
                                 id="a1"
                                 x3="-0.863982"
                                 y3="-0.359395"
                                 z3="-0.253304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.556049"
                                 y3="-0.348538"
                                 z3="-0.164059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.286168"
                                 y3="0.413266"
                                 z3="0.232659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.171154"
                                 y3="0.084349"
                                 z3="0.279388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.848353"
                                 y3="0.392482"
                                 z3="0.250452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.574958"
                                 y3="1.472409"
                                 z3="-0.26011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.165224"
                                 y3="-1.012537"
                                 z3="-0.122018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.125452"
                                 y3="-0.378816"
                                 z3="-0.147852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.545644"
                                 y3="-0.503599"
                                 z3="-1.260596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.528651"
                                 y3="-1.353648"
                                 z3="0.299398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.227724"
                                 y3="0.528094"
                                 z3="1.340389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.293547"
                                 y3="1.431272"
                                 z3="-0.216104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.09612"
                                 y3="0.132575"
                                 z3="1.391502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.844485"
                                 y3="0.55793"
                                 z3="1.347523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.863197"
                                 y3="1.398379"
                                 z3="-0.216997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.578718"
                                 y3="1.751077"
                                 z3="0.111217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.868824"
                                 y3="2.260259"
                                 z3="0.058537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.603323"
                                 y3="1.455459"
                                 z3="-1.36473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.173403"
                                 y3="-0.790894"
                                 z3="0.272541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.836077"
                                 y3="-1.989901"
                                 z3="0.270283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.22484"
                                 y3="-1.085768"
                                 z3="-1.222674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.149552"
                                 y3="-1.376388"
                                 z3="0.329551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.169984"
                                 y3="-0.53073"
                                 z3="-1.242698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.038615"
                                 y3="0.164965"
                                 z3="0.156503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.421700 0.000000 1.468336 1.533078 0.000000 1.479651 3.778370 2.479678 0.000000 3.821063 1.546279 2.562331 5.029039 0.000000 2.506590 4.515561 3.090412 1.542993 5.553307 0.000000 2.395735 4.767922 3.751109 1.533773 6.186754 2.557819 0.000000 4.990586 2.569633 3.938564 6.328057 1.544192 6.952347 7.318212 0.000000 2.615670 1.107495 2.157946 4.065934 2.187071 4.678134 4.873157 2.812326 0.000000 2.649285 1.107154 2.161065 3.969483 2.189287 5.013906 4.725083 2.809574 1.776641 0.000000 2.125868 2.190044 1.115198 2.660310 2.841487 3.362790 4.003033 4.269617 3.092964 2.513370 0.000000 2.132544 2.182738 1.112555 2.852098 2.797104 2.869137 4.236054 4.238463 2.530304 3.089823 1.800759 0.000000 2.113193 3.998697 2.664020 1.115685 5.081079 2.179969 2.178304 6.429548 4.549812 4.067003 2.357817 3.159354 0.000000 4.142084 2.183262 2.794429 5.149935 1.109483 5.726353 6.382987 2.180485 3.100986 2.546393 2.616941 3.116880 4.959076 0.000000 4.121038 2.182466 2.795303 5.226640 1.109305 5.438830 6.493335 2.180938 2.538221 3.101827 3.182541 2.569861 5.365105 1.776071 0.000000 3.457855 5.554277 4.091678 2.188036 6.570571 1.105927 2.804093 7.997362 5.764072 5.979962 4.182768 3.899212 2.541019 6.649029 6.459906 0.000000 2.823037 4.311047 2.843535 2.207887 5.077123 1.104929 3.524833 6.552760 4.586678 4.966002 3.006502 2.332058 2.521011 5.174427 4.817757 1.784875 0.000000 2.748503 4.690031 3.462221 2.183996 5.784419 1.105114 2.819764 7.079673 4.589409 5.266271 4.023991 3.116373 3.099047 6.151462 5.585999 1.793657 1.792451 0.000000 3.378605 5.763065 4.619455 2.185200 7.120809 2.821575 1.105092 8.319707 5.927946 5.729820 4.716985 5.013027 2.533767 7.226733 7.385547 2.615586 3.829676 3.192477 0.000000 2.611868 4.708874 3.940183 2.178237 6.163513 3.512419 1.103394 7.157745 4.873619 4.410954 4.107591 4.662139 2.511886 6.318281 6.648279 3.817294 4.363975 3.820726 1.796125 0.000000 2.653478 4.951876 4.085618 2.176148 6.421760 2.809474 1.104699 7.462025 4.806025 4.998414 4.592825 4.441590 3.097141 6.792964 6.651809 3.154708 3.830950 2.619981 1.795102 1.788159 0.000000 5.148739 2.833087 4.258871 6.487495 2.197334 7.326826 7.337728 1.106185 3.173431 2.621173 4.475442 4.800986 6.512536 2.545791 3.106888 8.339956 7.037009 7.516067 8.343718 7.012769 7.541586 0.000000 5.133135 2.833604 4.260497 6.550198 2.197391 7.104385 7.435949 1.106232 2.624541 3.167317 4.830617 4.464315 6.829571 3.106666 2.545823 8.190367 6.778645 7.059570 8.483852 7.314587 7.415652 1.785363 0.000000 5.939995 3.534786 4.759538 7.211267 2.204050 7.736244 8.292591 1.105530 3.828315 3.827068 4.967708 4.925245 7.240906 2.527282 2.528489 8.762205 7.218904 7.898021 9.262203 8.164996 8.470605 1.787777 1.787813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H16O</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="O"
                                 id="a1"
                                 x3="-0.864652"
                                 y3="-0.443828"
                                 z3="-0.195916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.554532"
                                 y3="-0.348739"
                                 z3="-0.139855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.264544"
                                 y3="0.391281"
                                 z3="0.232477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.179671"
                                 y3="-0.015116"
                                 z3="0.329724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.82602"
                                 y3="0.455601"
                                 z3="0.216984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.635994"
                                 y3="1.327786"
                                 z3="-0.277903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.14104"
                                 y3="-1.164113"
                                 z3="0.001036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.123521"
                                 y3="-0.293742"
                                 z3="-0.15652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.536575"
                                 y3="-0.563038"
                                 z3="-1.22627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.566211"
                                 y3="-1.327715"
                                 z3="0.377115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.215173"
                                 y3="0.563772"
                                 z3="1.333148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.232597"
                                 y3="1.383264"
                                 z3="-0.270243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.093366"
                                 y3="0.095524"
                                 z3="1.43655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.829372"
                                 y3="0.679827"
                                 z3="1.303568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.801723"
                                 y3="1.434735"
                                 z3="-0.303845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.644139"
                                 y3="1.592999"
                                 z3="0.091392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.95299"
                                 y3="2.154445"
                                 z3="-0.011428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.67662"
                                 y3="1.250296"
                                 z3="-1.379548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.151421"
                                 y3="-0.954702"
                                 z3="0.396643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.774797"
                                 y3="-2.107538"
                                 z3="0.440688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.210966"
                                 y3="-1.298584"
                                 z3="-1.093216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.186576"
                                 y3="-1.262752"
                                 z3="0.373279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.160381"
                                 y3="-0.503006"
                                 z3="-1.242153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.021434"
                                 y3="0.29536"
                                 z3="0.105985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.6587821 0.6619616 0.6175277</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= 3240 NPrTT= 15792 LenC2= 3077 LenP2D= 10678.</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= 112 RedAO= T EigKep= 5.00D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24.</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">-350.836412164849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-350.912864723646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076452558798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.071695217083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158830493436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.073537048749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001841831666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077451908906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003914860157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077480560484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028651578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077483038336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002477852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608429347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125391011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608501406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608499501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608508811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608509119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608509143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-351.077608509138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-351.077608509</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.491618170520e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.593645210420e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.049107520063e+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=21056171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57990 IEndB=       57990 NGot=  2818572288 MDV=  2798489343</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2798489343 LenY=  2798476358</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=   6328 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 2818571932 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=21055641.</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= 6328 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 7.05D+01 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 5.30D+00 3.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 6.90D-03 9.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 6.72D-07 1.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 1.06D-11 3.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 6.59D-16 3.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 313 with 75 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 81.88 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">102.199 0.460 74.628 -0.367 0.308 68.809</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">128.251 1.021 115.545 -0.990 1.905 114.497</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">PT383.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T03:13:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.74510 -9.94285 -9.93002 -9.89011 -9.88302 -9.88133 -9.87888 -9.87671 -0.91394 -0.71791 -0.69243 -0.63694 -0.61465 -0.55586 -0.51329 -0.50786 -0.43366 -0.42008 -0.39853 -0.38447 -0.37143 -0.36076 -0.34066 -0.33417 -0.33015 -0.31582 -0.30673 -0.29545 -0.28852 -0.28086 -0.27432 -0.24760 -0.19187</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.06783 0.09031 0.09327 0.10354 0.11333 0.12089 0.13499 0.14086 0.14698 0.15521 0.16461 0.16792 0.17782 0.17940 0.18211 0.18835 0.19688 0.20217 0.21112 0.22123 0.22706 0.24346 0.25127 0.27001 0.27862 0.28733 0.29897 0.30043 0.30227 0.31234 0.33026 0.33785 0.34483 0.37697 0.37899 0.39106 0.40029 0.42391 0.43601 0.47610 0.49551 0.50184 0.51624 0.59815 0.74055 0.83297 0.85656 0.88820 0.89778 0.93303 0.94994 0.96681 0.98006 0.99990 1.00851 1.03682 1.06322 1.08044 1.08622 1.09400 1.10780 1.12564 1.13720 1.14282 1.18873 1.21145 1.23123 1.28565 1.29236 1.40936 1.76034 22.46870 22.51985 22.58724 22.63117 22.63288 22.65013 22.67293 41.55541</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.279515 -0.373188 -0.243847 0.060659 -0.347100 -0.693061 -0.693676 -0.686270 0.205049 0.203399 0.171374 0.180006 0.172047 0.190192 0.191902 0.210516 0.221155 0.223776 0.196122 0.231696 0.221299 0.211356 0.211663 0.214447</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.279515 0.035260 0.107533 0.232706 0.034994 -0.037613 -0.044560 -0.048805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.16967355e-02 4.78303661e-01 3.49756432e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02198813e+02 4.60457263e-01 7.46283155e+01 -3.67016776e-01 3.08188648e-01 6.88085782e+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">-0.0008 0.0002 0.0006 6.8519 12.3860 17.1748 44.1619 63.8004 95.2470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004530 0.000016566 0.000007023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015297 0.000008148 -0.000047171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008233 0.000039569 0.000010488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014310 -0.000045256 -0.000015845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002096 0.000047505 0.000031096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006866 -0.000026124 0.000003191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004179 -0.000036561 0.000024586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010879 0.000005967 0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009650 0.000008437 0.000000635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011788 0.000007084 0.000026625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000039059 -0.000004816 0.000035910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000873 0.000018730 -0.000014760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007738 0.000011066 0.000007260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000026272 0.000014385 -0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000009260 -0.000028263 -0.000009028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006110 0.000002656 -0.000017866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000031281 -0.000001531 -0.000002244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000030711 -0.000001650 -0.000008520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000008565 0.000019593 0.000011751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000009161 0.000010127 -0.000001625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000012969 0.000015912 -0.000001866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000002917 -0.000006303 0.000002968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000013628 0.000004258 0.000000749</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.556049"
                        y3="-0.348538"
                        z3="-0.164059"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.286168"
                        y3="0.413266"
                        z3="0.232659"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.171154"
                        y3="0.084349"
                        z3="0.279388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.848353"
                        y3="0.392482"
                        z3="0.250452"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.574958"
                        y3="1.472409"
                        z3="-0.26011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.165224"
                        y3="-1.012537"
                        z3="-0.122018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.125452"
                        y3="-0.378816"
                        z3="-0.147852"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.545644"
                        y3="-0.503599"
                        z3="-1.260596"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.528651"
                        y3="-1.353648"
                        z3="0.299398"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.227724"
                        y3="0.528094"
                        z3="1.340389"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.293547"
                        y3="1.431272"
                        z3="-0.216104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.09612"
                        y3="0.132575"
                        z3="1.391502"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.844485"
                        y3="0.55793"
                        z3="1.347523"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.863197"
                        y3="1.398379"
                        z3="-0.216997"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.578718"
                        y3="1.751077"
                        z3="0.111217"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.868824"
                        y3="2.260259"
                        z3="0.058537"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.603323"
                        y3="1.455459"
                        z3="-1.36473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.173403"
                        y3="-0.790894"
                        z3="0.272541"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.836077"
                        y3="-1.989901"
                        z3="0.270283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22484"
                        y3="-1.085768"
                        z3="-1.222674"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.149552"
                        y3="-1.376388"
                        z3="0.329551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.169984"
                        y3="-0.53073"
                        z3="-1.242698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.038615"
                        y3="0.164965"
                        z3="0.156503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,2,3,4,1/E:(2,3)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
