<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-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="N"
                        id="a1"
                        x3="2.4802"
                        y3="-0.4668"
                        z3="-0.0052"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0294"
                        y3="-0.4922"
                        z3="-0.0049"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2346"
                        y3="0.3704"
                        z3="0.0031"/>
                  <atom elementType="C" id="a4" x3="1.2883" y3="0.3728" z3="0.0236"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4966"
                        y3="-0.4921"
                        z3="0.0105"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7547"
                        y3="0.3614"
                        z3="-0.0152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.6881"
                        y3="0.3464"
                        z3="-0.0120"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.0308"
                        y3="-1.1254"
                        z3="-0.9013"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0215"
                        y3="-1.1626"
                        z3="0.8639"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2314"
                        y3="1.0214"
                        z3="0.8858"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2389"
                        y3="1.0222"
                        z3="-0.8791"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2847"
                        y3="0.9859"
                        z3="0.9330"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2816"
                        y3="1.0503"
                        z3="-0.8391"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.4978"
                        y3="-1.1582"
                        z3="-0.8600"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.5091"
                        y3="-1.1263"
                        z3="0.9046"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.6448"
                        y3="-0.2754"
                        z3="-0.0083"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8004"
                        y3="1.0189"
                        z3="0.8589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7887"
                        y3="0.9833"
                        z3="-0.9155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.4653"
                        y3="-1.0547"
                        z3="-0.8382"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7359"
                        y3="0.9887"
                        z3="-0.8974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.5664"
                        y3="-0.3064"
                        z3="-0.0226"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7523"
                        y3="0.9689"
                        z3="0.8865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">86.07090000000001</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/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/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-5516.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=000117479.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 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="22">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 7 19 3 4 8 9 5 10 11 12 13 6 14 15 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4582 1.4561 1.0197 1.5303 1.5277 1.0975 1.0974 1.5286 1.0968 1.0969 1.0968 1.097 1.5205 1.0961 1.0963 1.0945 1.0947 1.0947 1.0949 1.0944 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 7 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 12 3 3 3 6 6 14 5 5 5 16 16 17 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">7 19 19 4 8 9 8 9 9 5 10 11 10 11 11 2 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">110.8897 109.6429 109.2864 111.1855 109.3016 109.5276 109.9295 109.6976 107.1082 111.3397 109.6556 109.5111 109.4763 109.6303 107.1331 110.3147 109.9328 110.186 109.2249 109.2687 107.8678 111.4881 109.8736 109.8638 109.0738 109.2133 107.2264 110.256 110.9884 111.0066 108.0875 108.0868 108.3098 111.568 109.4301 111.2414 107.8822 109.1175 107.4584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 19 19 19 4 4 4 19 19 19 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">2 12 13 2 12 13 20 21 22 20 21 22 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">178.5863 -60.9001 57.8545 57.8161 178.3297 -62.9157 -61.3039 179.3849 60.8018 59.677 -59.6342 -178.2173 -178.5567 -57.2479 60.0384 59.904 -178.7873 -61.501 -57.1566 64.1521 -178.5615 -179.1328 59.93 -57.8537 -57.9607 -178.8979 63.3184 59.5666 -61.3707 -179.1543 -178.6367 -57.59 60.1472 59.95 -179.0033 -61.2661 -57.3013 63.7455 -178.5173 -179.9369 -60.1993 60.3146 58.5508 178.2884 -61.1977 -58.3428 61.3948 -178.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2628 NPrTT= 12753 LenC2= 2511 LenP2D= 8921.</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= 100 RedAO= T EigKep= 2.96D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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 6 out of a maximum of 118</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00344 0.00369 0.00383 0.00412 0.00497 0.00925 0.02212 0.03489 0.03502 0.03554 0.04381 0.04757 0.04835 0.04871 0.05541 0.05588 0.05614 0.06943 0.07623 0.08324 0.08434 0.08466 0.09160 0.11832 0.12250 0.12266 0.12272 0.12747 0.15863 0.15970 0.16000 0.16002 0.16131 0.16394 0.21087 0.21900 0.21913 0.22656 0.26006 0.29558 0.29591 0.29957 0.30660 0.33043 0.33919 0.33985 0.34026 0.34037 0.34086 0.34109 0.34117 0.34166 0.34262 0.34270 0.34275 0.34306 0.34362 0.37274 0.38271 0.44422</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.64200745D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00103438 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000103 0.00000087</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.79274 2.78548 1.94466 2.91939 2.91191 2.10079 2.09260 2.92149 2.09800 2.09833 2.09590 2.12074 2.91764 2.09637 2.09579 2.08932 2.09100 2.09111 2.11465 2.08754 2.09059 2.00182 1.94017 1.95554 1.97395 1.90408 1.92262 1.90691 1.89369 1.85904 1.97387 1.90901 1.91303 1.90465 1.90516 1.85427 1.94008 1.88271 1.96711 1.90875 1.90620 1.85637 1.97105 1.90484 1.90459 1.91236 1.91313 1.85418 1.94696 1.93645 1.93688 1.88145 1.88164 1.87770 1.99813 1.91620 1.91015 1.88706 1.87226 1.87586 -3.12680 -1.03432 1.00973 0.91554 3.00802 -1.23111 -0.98666 -3.11259 1.11555 1.24644 -0.87950 -2.93453 3.14061 -1.01599 1.01046 1.01463 3.14121 -1.11552 -1.02018 1.10641 3.13286 -3.13588 1.07036 -0.95461 -1.01149 -3.08843 1.16978 1.00871 -1.06823 -3.09320 3.13764 -1.01399 1.00529 1.00862 3.14016 -1.12374 -1.01099 1.12055 3.13984 -3.14040 -1.04237 1.04422 1.01547 3.11350 -1.08309 -1.01284 1.08519 -3.11140</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">-0.00002 0.00004 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">-0.00001 0.00007 -0.00001 0.00028 0.00016 -0.00003 0.00001 0.00009 -0.00005 -0.00004 -0.00007 0.00004 0.00016 -0.00004 -0.00004 0.00006 -0.00001 -0.00001 0.00004 0.00012 -0.00005 0.00007 0.00005 -0.00011 -0.00018 -0.00003 -0.00015 0.00014 0.00014 0.00010 -0.00006 -0.00006 0.00002 -0.00004 -0.00005 0.00020 0.00023 0.00016 -0.00001 -0.00026 -0.00027 0.00014 0.00003 0.00003 -0.00001 -0.00011 -0.00011 0.00019 -0.00003 0.00007 0.00003 -0.00008 -0.00008 0.00008 -0.00003 0.00017 0.00020 -0.00026 0.00015 -0.00025 -0.00036 -0.00044 -0.00017 -0.00033 -0.00041 -0.00014 0.00058 0.00082 0.00090 0.00064 0.00087 0.00096 0.00078 0.00064 0.00086 0.00074 0.00061 0.00082 0.00072 0.00059 0.00081 -0.00025 -0.00042 -0.00029 -0.00031 -0.00049 -0.00035 -0.00003 -0.00021 -0.00008 0.00051 0.00041 0.00064 0.00065 0.00055 0.00079 0.00046 0.00036 0.00060 -0.00018 -0.00025 -0.00008 -0.00015 -0.00023 -0.00006 -0.00026 -0.00033 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00011 0.00000 -0.00001 -0.00002 -0.00007 -0.00006 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00008 0.00001 -0.00021 -0.00007 0.00004 -0.00019 -0.00004 -0.00004 0.00001 0.00013 0.00015 -0.00002 -0.00011 -0.00013 0.00013 0.00007 0.00008 -0.00001 -0.00010 0.00002 -0.00004 0.00010 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00020 0.00002 0.00008 0.00001 0.00010 -0.00040 -0.00051 -0.00053 -0.00022 -0.00033 -0.00035 0.00074 0.00079 0.00077 0.00051 0.00055 0.00053 0.00056 0.00063 0.00059 0.00071 0.00077 0.00073 0.00057 0.00063 0.00059 -0.00008 0.00008 0.00001 -0.00025 -0.00010 -0.00017 0.00001 0.00017 0.00010 0.00058 0.00059 0.00059 0.00065 0.00065 0.00065 0.00045 0.00046 0.00045 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">-0.00012 0.00007 -0.00001 0.00025 0.00009 -0.00010 -0.00002 0.00012 -0.00006 -0.00008 -0.00008 0.00002 0.00021 -0.00006 -0.00005 0.00003 -0.00003 -0.00002 0.00001 0.00004 -0.00004 -0.00013 -0.00001 -0.00006 -0.00037 -0.00007 -0.00019 0.00015 0.00027 0.00026 -0.00008 -0.00017 -0.00011 0.00009 0.00002 0.00027 0.00022 0.00006 0.00001 -0.00030 -0.00017 0.00017 -0.00001 0.00003 -0.00001 -0.00009 -0.00010 0.00019 -0.00006 0.00005 0.00003 -0.00006 -0.00005 0.00009 -0.00003 -0.00003 0.00022 -0.00018 0.00016 -0.00015 -0.00075 -0.00095 -0.00070 -0.00054 -0.00074 -0.00049 0.00133 0.00161 0.00168 0.00114 0.00142 0.00149 0.00134 0.00127 0.00144 0.00145 0.00138 0.00155 0.00129 0.00123 0.00140 -0.00033 -0.00035 -0.00028 -0.00056 -0.00058 -0.00052 -0.00002 -0.00005 0.00002 0.00109 0.00099 0.00123 0.00130 0.00120 0.00144 0.00091 0.00081 0.00105 -0.00022 -0.00030 -0.00013 -0.00019 -0.00027 -0.00011 -0.00031 -0.00039 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.79262 2.78555 1.94465 2.91964 2.91200 2.10069 2.09258 2.92160 2.09794 2.09825 2.09582 2.12076 2.91786 2.09631 2.09574 2.08936 2.09097 2.09109 2.11465 2.08758 2.09055 2.00169 1.94017 1.95548 1.97358 1.90400 1.92243 1.90706 1.89396 1.85930 1.97379 1.90884 1.91292 1.90474 1.90519 1.85455 1.94030 1.88277 1.96712 1.90845 1.90602 1.85654 1.97104 1.90487 1.90458 1.91227 1.91303 1.85437 1.94689 1.93650 1.93690 1.88140 1.88159 1.87779 1.99811 1.91617 1.91037 1.88687 1.87242 1.87571 -3.12756 -1.03527 1.00903 0.91500 3.00728 -1.23160 -0.98533 -3.11099 1.11723 1.24758 -0.87808 -2.93304 -3.14124 -1.01472 1.01190 1.01607 -3.14059 -1.11397 -1.01889 1.10763 3.13425 -3.13621 1.07001 -0.95489 -1.01205 -3.08902 1.16926 1.00869 -1.06828 -3.09318 3.13873 -1.01300 1.00652 1.00991 3.14136 -1.12230 -1.01008 1.12137 3.14089 -3.14062 -1.04266 1.04409 1.01528 3.11323 -1.08320 -1.01315 1.08481 -3.11163</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">0.000050 0.000013 0.003040 0.001034</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">-1.425020e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 7 19 3 4 8 9 5 10 11 12 13 6 14 15 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4779 1.474 1.0291 1.5449 1.5409 1.1117 1.1074 1.546 1.1102 1.1104 1.1091 1.1222 1.544 1.1094 1.109 1.1056 1.1065 1.1066 1.119 1.1047 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 7 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 12 3 3 3 6 6 14 5 5 5 16 16 17 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">7 19 19 4 8 9 8 9 9 5 10 11 10 11 11 2 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">114.6959 111.1638 112.0443 113.0991 109.0955 110.158 109.2578 108.5003 106.5152 113.0942 109.3782 109.6085 109.1286 109.1579 106.2421 111.1583 107.8714 112.707 109.3632 109.217 106.3624 112.9328 109.1391 109.1252 109.5703 109.6143 106.2368 111.5524 110.9502 110.9749 107.7993 107.8098 107.5842 114.4846 109.7901 109.4435 108.1203 107.2728 107.479</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 7 7 19 19 19 4 4 4 19 19 19 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">2 12 13 2 12 13 20 21 22 20 21 22 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-179.1527 -59.2623 57.8534 52.4566 172.347 -70.5372 -56.5314 -178.3385 63.9165 71.4157 -50.3915 -168.1364 -180.0563 -58.2119 57.8951 58.1338 -180.0218 -63.9148 -58.4521 63.3923 179.4994 -179.6727 61.3271 -54.6951 -57.954 -176.9541 67.0236 57.7949 -61.2053 -177.2275 179.7738 -58.0976 57.5989 57.7894 179.918 -64.3855 -57.9257 64.2029 179.8994 -179.9317 -59.7231 59.8297 58.182 178.3906 -62.0566 -58.0315 62.177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="2.4802"
                                 y3="-0.4668"
                                 z3="-0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.0294"
                                 y3="-0.4922"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2346"
                                 y3="0.3704"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.2883" y3="0.3728" z3="0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4966"
                                 y3="-0.4921"
                                 z3="0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.7547"
                                 y3="0.3614"
                                 z3="-0.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.6881"
                                 y3="0.3464"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.0308"
                                 y3="-1.1254"
                                 z3="-0.9013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.0215"
                                 y3="-1.1626"
                                 z3="0.8639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.2314"
                                 y3="1.0214"
                                 z3="0.8858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.2389"
                                 y3="1.0222"
                                 z3="-0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2847"
                                 y3="0.9859"
                                 z3="0.9330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.2816"
                                 y3="1.0503"
                                 z3="-0.8391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.4978"
                                 y3="-1.1582"
                                 z3="-0.8600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.5091"
                                 y3="-1.1263"
                                 z3="0.9046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.6448"
                                 y3="-0.2754"
                                 z3="-0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.8004"
                                 y3="1.0189"
                                 z3="0.8589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7887"
                                 y3="0.9833"
                                 z3="-0.9155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.4653"
                                 y3="-1.0547"
                                 z3="-0.8382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.7359"
                                 y3="0.9887"
                                 z3="-0.8974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.5664"
                                 y3="-0.3064"
                                 z3="-0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7523"
                                 y3="0.9689"
                                 z3="0.8865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">86.07090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.6078552 0.7578613 0.7360412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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-0.03183 -0.00958 -0.04185 -0.41112 0.08789 -0.25423 -0.53372 -0.61986 -0.18177 -1.20312 -0.85836 0.57482 -0.64204 0.21864 -0.54872 0.10856 -0.93216 -1.40462 0.02457 1.04543 -0.22154 0.78064 0.25382 0.12621 -0.07704 0.05299 0.01020 0.02886 0.04148 -0.04311 -0.14223 -0.11356 0.05065 0.02147 -0.01210 0.02711</matrix>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="100">1   N  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   H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="100">1.15937 0.83096 0.84103 0.74407 0.90174 1.01590 1.13202 0.06253 0.24858 0.32238 1.17426 0.81419 0.72637 0.59994 0.86648 0.88431 0.92552 0.05993 0.14295 0.18762 1.17427 0.81424 0.72624 0.59328 0.86846 0.88367 0.92120 0.04229 0.13524 0.19039 1.17431 0.81421 0.73400 0.60486 0.83053 0.87474 0.94249 0.02553 0.12306 0.27692 1.17426 0.81426 0.72654 0.58752 0.86390 0.88703 0.92401 0.04485 0.13711 0.20421 1.17422 0.81433 0.72667 0.66904 0.89394 0.90626 0.92227 0.16686 0.19585 0.23140 1.17424 0.81437 0.73533 0.66983 0.85418 0.90343 0.94584 0.13380 0.18606 0.23202 0.51912 0.29797 0.51607 0.26497 0.51866 0.29021 0.51887 0.29289 0.52067 0.26465 0.52287 0.29588 0.51956 0.28230 0.51924 0.27846 0.51632 0.26624 0.51562 0.27289 0.51568 0.27369 0.51385 0.24388 0.52053 0.28947 0.51801 0.25418 0.51719 0.25636</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0266 -3.0337 2.1899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0006 -0.9428 0.9434 2.0266 -3.0337 2.1899</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.0086 -4.4858 1.1511 0.3690 -1.1849 -5.9522 1.1524 -0.5508 -0.8484 5.6177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1914.9485 -156.5104 -88.5834 8.1569 -10.1225 -5.3035 1.6176 2.1248 0.5923 -351.9710 -335.4537 -35.2506 14.6325 -2.7916 -1.2692</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="N"
                                 id="a1"
                                 x3="2.52242"
                                 y3="-0.431066"
                                 z3="-0.019439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.032164"
                                 y3="-0.459702"
                                 z3="-0.005312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.268755"
                                 y3="0.373498"
                                 z3="-0.010557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.305678"
                                 y3="0.407734"
                                 z3="-0.017069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.546387"
                                 y3="-0.496911"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.844159"
                                 y3="0.339493"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.789549"
                                 y3="0.321937"
                                 z3="-0.010748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.03763"
                                 y3="-1.131066"
                                 z3="-0.891368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.061821"
                                 y3="-1.115338"
                                 z3="0.886595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.279267"
                                 y3="1.045661"
                                 z3="0.872994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.284844"
                                 y3="1.033681"
                                 z3="-0.90323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.329145"
                                 y3="1.038874"
                                 z3="0.894646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.264098"
                                 y3="1.113138"
                                 z3="-0.888916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.536779"
                                 y3="-1.167586"
                                 z3="-0.883768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.528888"
                                 y3="-1.157341"
                                 z3="0.89063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.742603"
                                 y3="-0.304809"
                                 z3="0.008905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.890835"
                                 y3="0.997043"
                                 z3="0.888887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.899457"
                                 y3="0.985236"
                                 z3="-0.896737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.492142"
                                 y3="-1.127434"
                                 z3="-0.776499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.903676"
                                 y3="1.047483"
                                 z3="-0.855006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.641961"
                                 y3="-0.379955"
                                 z3="-0.043331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.869188"
                                 y3="0.89793"
                                 z3="0.930406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">86.07090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.490461 0.000000 3.875617 1.544874 0.000000 1.477853 1.540916 2.574669 0.000000 5.069271 2.578824 1.545983 3.956902 0.000000 6.413071 3.957856 2.575652 5.150319 1.543951 0.000000 1.474011 3.837830 5.058567 2.485360 6.388640 7.633737 0.000000 2.724783 1.111690 2.178573 2.177212 2.805984 4.245666 4.118691 0.000000 2.709921 1.107356 2.189051 2.164148 2.823390 4.261332 4.094746 1.778197 0.000000 4.174923 2.181144 1.110215 2.807331 2.178880 2.799850 5.195929 3.096019 2.543348 0.000000 4.173946 2.184252 1.110391 2.808540 2.179390 2.801452 5.201208 2.536771 3.104072 1.776274 0.000000 2.102422 2.176652 2.830407 1.109105 4.263691 5.296442 2.717963 3.092976 2.499361 2.608511 3.172590 0.000000 2.173461 2.184547 2.780994 1.122249 4.231069 5.242452 2.788383 2.557476 3.092575 3.094768 2.550220 1.786293 0.000000 5.185077 2.805753 2.178376 4.242320 1.109352 2.182174 6.557688 2.574679 3.144779 3.092897 2.532449 4.793391 4.432651 0.000000 5.183764 2.801499 2.177967 4.239962 1.109044 2.182513 6.551595 3.124615 2.591052 2.532801 3.092921 4.439346 4.765355 1.774445 0.000000 7.266175 4.777299 3.539505 6.090164 2.204620 1.105623 8.555163 4.933945 4.950735 3.816427 3.818330 6.281413 6.236755 2.531186 2.530767 0.000000 6.632826 4.279207 2.841322 5.307710 2.197690 1.106508 7.762307 4.809469 4.481701 2.612068 3.162945 5.220151 5.454118 3.108278 2.548779 1.787372 0.000000 6.634461 4.282537 2.842558 5.310439 2.198047 1.106568 7.768254 4.469834 4.825392 3.162435 2.615071 5.527225 5.165145 2.547882 3.108662 1.787539 1.785684 0.000000 1.029070 2.663098 4.121141 2.083547 5.136832 6.550100 2.090530 2.457202 2.944909 4.654750 4.353401 2.972907 2.557517 5.030226 5.290648 7.323599 6.930318 6.732784 0.000000 2.189098 4.240542 5.284070 2.803749 6.687244 7.826975 1.119023 4.437760 4.740340 5.463414 5.188762 3.112807 2.640612 6.810787 7.020425 8.793928 7.987372 7.803494 2.594003 0.000000 2.120292 4.610644 5.958635 3.428108 7.189429 8.516674 1.104681 4.741646 4.731093 6.158975 6.153439 3.723926 3.788707 7.270558 7.273080 9.385010 8.693317 8.691828 2.391230 1.800405 0.000000 2.117125 4.176300 5.249656 2.776613 6.631073 7.789282 1.106291 4.702821 4.307112 5.150894 5.472174 2.544201 3.184767 6.970939 6.720200 8.744065 7.760766 7.981098 2.985277 1.791996 1.782788 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.7175166 0.7242793 0.7046302</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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2628 NPrTT= 12753 LenC2= 2499 LenP2D= 8877.</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= 100 RedAO= T EigKep= 3.36D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-291.723601312491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.797130777685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073529465194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.951480525660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154349747975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.951929365178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448839518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953707887535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001778522356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953716012741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008125206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953717945514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001932773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881173713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163228199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881239688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881239328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881244507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881244523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.953881244524</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">-291.953881245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.907936632919e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.301719876276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.068495888421e+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=13749239.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49994 IEndB=       49994 NGot=  2818572288 MDV=  2805768520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768520 LenY=  2805758079</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=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.28522084e-02 2.38099960e-01 -4.37701787e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 6 6 6 6 6 6 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">0.003268416 -0.002385581 0.011514019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722066 0.008929694 0.002973814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974354 -0.009941138 -0.001055596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008295501 -0.012531284 0.000794046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707904 0.005586750 -0.000181638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006489157 -0.001926529 0.000175581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010355813 -0.006970620 0.000960995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477345 -0.005077750 -0.006441332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002088126 -0.003728714 0.004446385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157756 0.005211007 0.005998944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000862842 0.005571342 -0.005944706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002009501 0.003304956 0.005535825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003744960 0.013150958 -0.009705647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571699 -0.005822008 -0.005587776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506485 -0.005446454 0.005556294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008061952 -0.002012225 0.000025895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985720 0.005031795 0.005261759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872596 0.004805550 -0.005476329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639194 -0.009419030 -0.004987152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004272207 0.013243518 -0.008968316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007124395 -0.002991763 0.000362154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001108696 0.003417524 0.004742780</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013243518</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005714456</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">-291.959900581725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910637782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010056057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910542993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910698184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910699217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910699416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959910699419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-291.959910699</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.903083367353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.291131083510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.018696532296e+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=13747715.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49994 IEndB=       49994 NGot=  2818572288 MDV=  2805768520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768520 LenY=  2805758079</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=   5050 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="100">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-13.970759 -9.908888 -9.904137 -9.885844 -9.884626 -9.883488 -9.877292 -0.808846 -0.714517 -0.666359 -0.610111 -0.566116 -0.527803 -0.509512 -0.427052 -0.410964 -0.392968 -0.382835 -0.361289 -0.359080 -0.337915 -0.325799 -0.317880 -0.303685 -0.285403 -0.281505 -0.270955 -0.269588 -0.156857 0.070659 0.092046 0.095069 0.110297 0.119097 0.127441 0.141174 0.154378 0.157263 0.168761 0.179392 0.180618 0.182147 0.185760 0.192665 0.206480 0.214393 0.217432 0.238026 0.248466 0.254957 0.257571 0.268808 0.279735 0.306694 0.313585 0.315147 0.331194 0.340846 0.361516 0.378476 0.393020 0.402231 0.441692 0.464992 0.476671 0.502821 0.525045 0.565568 0.589100 0.718603 0.781316 0.825562 0.864086 0.883450 0.931288 0.978605 0.986179 0.997654 1.002614 1.011943 1.052199 1.075460 1.085860 1.094021 1.138664 1.152233 1.153172 1.173102 1.192365 1.205071 1.280409 1.408001 1.533643 22.492172 22.558557 22.589963 22.631279 22.665899 22.681472 31.508253</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">22.049774 15.959386 15.958754 15.959024 15.958544 15.957686 15.957745 1.759451 1.345983 1.402049 1.443456 1.477596 1.366344 1.205372 1.023501 0.998532 1.226346 0.975184 1.058896 1.023369 1.251308 1.056008 1.155676 1.182633 1.084910 1.222279 1.052189 1.414734 1.627440 1.124812 0.995383 0.982553 1.105352 1.148269 1.223804 0.913068 1.043140 1.264774 1.055892 0.990060 0.961447 0.958519 1.072945 1.194583 1.211391 1.343232 1.518216 1.271330 1.671276 1.343672 1.407827 1.215295 1.243762 1.302022 1.200154 1.512897 1.316975 1.705682 1.696340 2.363134 1.423408 1.980450 2.304054 1.312020 2.541953 2.675617 2.098713 1.805144 2.113933 2.225096 2.352650 2.472132 2.939756 3.081600 3.109893 3.075833 2.632809 3.086974 3.056113 2.735578 2.514445 2.569641 2.572107 2.558833 2.669642 2.652890 2.570690 2.524662 2.534352 2.569849 2.756919 3.064004 3.230956 57.410743 57.397948 57.408831 57.397953 57.381824 57.372209 80.073196</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.903083367353D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT292.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T13:21:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.258586 -0.381567 -0.349305 -0.400636 -0.363696 -0.700848 -0.649075 0.182914 0.218961 0.191137 0.188236 0.214681 0.181243 0.198148 0.202299 0.217445 0.211490 0.210634 0.242267 0.189996 0.227810 0.226450</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="24">-9.88349 -9.87729 -0.80885 -0.71452 -0.66636 -0.61011 -0.56612 -0.52780 -0.50951 -0.42705 -0.41096 -0.39297 -0.38283 -0.36129 -0.35908 -0.33792 -0.32580 -0.31788 -0.30368 -0.28540 -0.28150 -0.27096 -0.26959 -0.15686</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">0.07066 0.09205 0.09507 0.11030 0.11910 0.12744 0.14117 0.15438 0.15726 0.16876 0.17939 0.18062 0.18215 0.18576 0.19267 0.20648 0.21439 0.21743 0.23803 0.24847 0.25496 0.25757 0.26881 0.27973 0.30669 0.31359 0.31515 0.33119 0.34085 0.36152 0.37848 0.39302 0.40223 0.44169 0.46499 0.47667 0.50282 0.52505 0.56557 0.58910 0.71860 0.78132 0.82556 0.86409 0.88345 0.93129 0.97861 0.98618 0.99765 1.00261 1.01194 1.05220 1.07546 1.08586 1.09402 1.13866 1.15223 1.15317 1.17310 1.19236 1.20507 1.28041 1.40800 1.53364 22.49217 22.55856 22.58996 22.63128 22.66590 22.68147 31.50825</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-13.97076 -9.90889 -9.90414 -9.88584 -9.88463 -9.88349 -9.87729 -0.80885 -0.71452 -0.66636 -0.61011 -0.56612 -0.52780 -0.50951 -0.42705 -0.41096 -0.39297 -0.38283 -0.36129 -0.35908 -0.33792 -0.32580 -0.31788 -0.30368 -0.28540 -0.28150 -0.27096 -0.26959 -0.15686 0.07066 0.09205 0.09507 0.11030 0.11910 0.12744 0.14117 0.15438 0.15726 0.16876 0.17939 0.18062 0.18215 0.18576 0.19267 0.20648 0.21439 0.21743 0.23803 0.24847 0.25496 0.25757 0.26881 0.27973 0.30669 0.31359 0.31515 0.33119 0.34085 0.36152 0.37848 0.39302 0.40223 0.44169 0.46499 0.47667 0.50282 0.52505 0.56557 0.58910 0.71860 0.78132 0.82556 0.86409 0.88345 0.93129 0.97861 0.98618 0.99765 1.00261 1.01194 1.05220 1.07546 1.08586 1.09402 1.13866 1.15223 1.15317 1.17310 1.19236 1.20507 1.28041 1.40800 1.53364 22.49217 22.55856 22.58996 22.63128 22.66590 22.68147 31.50825</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">1.15936 0.83105 0.83475 0.74328 0.89043 0.99350 1.15779 0.07626 0.23740 0.37006 1.17430 0.81421 0.72506 0.61443 0.85756 0.87837 0.92038 0.05805 0.14665 0.18636 1.17431 0.81427 0.72491 0.60915 0.85753 0.87759 0.91519 0.04244 0.13818 0.18535 1.17437 0.81425 0.73221 0.61623 0.81741 0.86706 0.93288 0.02673 0.12593 0.25650 1.17431 0.81429 0.72494 0.60577 0.85207 0.87939 0.91727 0.04494 0.14107 0.19696 1.17426 0.81436 0.72492 0.68439 0.88323 0.89966 0.91581 0.16610 0.19955 0.23184 1.17429 0.81443 0.73344 0.67831 0.83330 0.90277 0.93702 0.12282 0.19327 0.23656 0.51322 0.31078 0.51190 0.27279 0.51310 0.30166 0.51328 0.30344 0.51572 0.27841 0.51238 0.31420 0.51407 0.29329 0.51398 0.28958 0.51138 0.27316 0.51084 0.27941 0.51090 0.28028 0.50662 0.24485 0.51074 0.30181 0.51311 0.26673 0.51312 0.26217</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.293861 -0.375385 -0.338908 -0.363566 -0.351015 -0.694125 -0.626212 0.175997 0.215309 0.185233 0.183277 0.205878 0.173413 0.192635 0.196440 0.215458 0.209753 0.208820 0.248524 0.187458 0.220162 0.224712</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">-7.85010513e-03 1.51003322e-01 -3.88620734e-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">-0.0200 0.3838 -0.9878</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0599</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.9202 -47.1225 -46.2666</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2222 -2.6586 2.0655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5163 -0.6861 0.1698 1.2222 -2.6586 2.0655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.7152 -6.0056 2.4292 1.8193 -2.5165 -4.9968 0.5097 -0.7778 -0.7389 5.3608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1984.3384 -156.1396 -90.2043 -0.9032 -7.1954 -9.6167 1.7068 4.6116 0.7062 -363.7701 -354.3042 -35.4132 13.8707 -2.8433 -2.0620</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">-291.9599107</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.524E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.889E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3838383,-0.5100921,0.1262537,0.9087076,-1.9766274,1.5356585</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0078501 0.1510033 -0.3886207</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.52241979"
                        y3="-0.43106616"
                        z3="-0.01943893">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038878 -0.000029307 0.000027131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061334 -0.000097673 -0.000012288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000037106 0.000108819 0.000003105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000040342 0.000049582 -0.000007509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032953 -0.000083791 -0.000006319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026015 0.000046656 -0.000002416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001803 0.000060599 0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010180 0.000033215 0.000003832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026704 0.000005772 -0.000000665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020488 -0.000022873 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005528 -0.000023803 0.000005281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016771 -0.000029683 -0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005171 -0.000005297 -0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003973 0.000014817 0.000003448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006791 0.000019627 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003606 -0.000003042 -0.000002762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005004 -0.000008975 0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002157 -0.000002926 0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002003 -0.000002802 -0.000004658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004792 -0.000006119 -0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001855 -0.000001661 -0.000006276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014863 -0.000021135 0.000000303</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.03216378"
                        y3="-0.45970151"
                        z3="-0.00531206"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26875452"
                        y3="0.37349762"
                        z3="-0.01055682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3056785"
                        y3="0.40773365"
                        z3="-0.01706867"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.54638706"
                        y3="-0.49691106"
                        z3="-0.00015915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.84415943"
                        y3="0.33949324"
                        z3="0.00017476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.78954946"
                        y3="0.32193736"
                        z3="-0.01074762"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.03762974"
                        y3="-1.13106591"
                        z3="-0.89136798"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.06182067"
                        y3="-1.11533765"
                        z3="0.8865952"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27926718"
                        y3="1.04566104"
                        z3="0.8729943"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.28484357"
                        y3="1.03368138"
                        z3="-0.90323038"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.32914525"
                        y3="1.03887377"
                        z3="0.89464649"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.26409836"
                        y3="1.11313815"
                        z3="-0.8889164"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.53677914"
                        y3="-1.16758572"
                        z3="-0.88376805"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.52888782"
                        y3="-1.15734141"
                        z3="0.8906296"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.7426025"
                        y3="-0.30480927"
                        z3="0.00890454"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89083466"
                        y3="0.99704273"
                        z3="0.88888749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89945734"
                        y3="0.98523606"
                        z3="-0.89673665"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.49214228"
                        y3="-1.12743366"
                        z3="-0.776499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.90367632"
                        y3="1.04748258"
                        z3="-0.8550058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.64196122"
                        y3="-0.37995518"
                        z3="-0.04333059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.86918784"
                        y3="0.89792994"
                        z3="0.93040572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">86.07090000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H15N)]</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="N"
                        id="a1"
                        x3="2.52242"
                        y3="-0.43107"
                        z3="-0.01944"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.03216"
                        y3="-0.4597"
                        z3="-0.00531"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26876"
                        y3="0.3735"
                        z3="-0.01056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30568"
                        y3="0.40773"
                        z3="-0.01707"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.54639"
                        y3="-0.49691"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.84416"
                        y3="0.33949"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.78955"
                        y3="0.32194"
                        z3="-0.01075"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.03763"
                        y3="-1.13107"
                        z3="-0.89137"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.06182"
                        y3="-1.11534"
                        z3="0.8866"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27927"
                        y3="1.04566"
                        z3="0.87299"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.28484"
                        y3="1.03368"
                        z3="-0.90323"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.32915"
                        y3="1.03887"
                        z3="0.89465"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2641"
                        y3="1.11314"
                        z3="-0.88892"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.53678"
                        y3="-1.16759"
                        z3="-0.88377"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.52889"
                        y3="-1.15734"
                        z3="0.89063"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.7426"
                        y3="-0.30481"
                        z3="0.00891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89084"
                        y3="0.99704"
                        z3="0.88889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89946"
                        y3="0.98524"
                        z3="-0.89674"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.49214"
                        y3="-1.12743"
                        z3="-0.7765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.90368"
                        y3="1.04748"
                        z3="-0.85501"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.64196"
                        y3="-0.37996"
                        z3="-0.04333"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.86919"
                        y3="0.89793"
                        z3="0.93041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">86.07090000000001</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/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/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-21234.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=000117479-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">000117479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 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="22">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000033 0.013626 0.004764</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">-7.093248e-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">306.9931886656</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.52242"
                                 y3="-0.431066"
                                 z3="-0.019439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.032164"
                                 y3="-0.459702"
                                 z3="-0.005312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.268755"
                                 y3="0.373498"
                                 z3="-0.010557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.305678"
                                 y3="0.407734"
                                 z3="-0.017069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.546387"
                                 y3="-0.496911"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.844159"
                                 y3="0.339493"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.789549"
                                 y3="0.321937"
                                 z3="-0.010748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.03763"
                                 y3="-1.131066"
                                 z3="-0.891368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.061821"
                                 y3="-1.115338"
                                 z3="0.886595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.279267"
                                 y3="1.045661"
                                 z3="0.872994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.284844"
                                 y3="1.033681"
                                 z3="-0.90323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.329145"
                                 y3="1.038874"
                                 z3="0.894646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.264098"
                                 y3="1.113138"
                                 z3="-0.888916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.536779"
                                 y3="-1.167586"
                                 z3="-0.883768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.528888"
                                 y3="-1.157341"
                                 z3="0.89063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.742603"
                                 y3="-0.304809"
                                 z3="0.008905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.890835"
                                 y3="0.997043"
                                 z3="0.888887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.899457"
                                 y3="0.985236"
                                 z3="-0.896737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.492142"
                                 y3="-1.127434"
                                 z3="-0.776499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.903676"
                                 y3="1.047483"
                                 z3="-0.855006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.641961"
                                 y3="-0.379955"
                                 z3="-0.043331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.869188"
                                 y3="0.89793"
                                 z3="0.930406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">86.07090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.490461 0.000000 3.875617 1.544875 0.000000 1.477854 1.540916 2.574669 0.000000 5.069271 2.578825 1.545983 3.956902 0.000000 6.413071 3.957856 2.575651 5.150318 1.543951 0.000000 1.474010 3.837829 5.058567 2.485360 6.388639 7.633736 0.000000 2.724783 1.111690 2.178574 2.177211 2.805985 4.245666 4.118690 0.000000 2.709921 1.107355 2.189052 2.164148 2.823390 4.261332 4.094745 1.778197 0.000000 4.174923 2.181144 1.110214 2.807330 2.178880 2.799849 5.195928 3.096019 2.543348 0.000000 4.173947 2.184253 1.110390 2.808540 2.179390 2.801452 5.201208 2.536771 3.104072 1.776273 0.000000 2.102422 2.176652 2.830407 1.109104 4.263691 5.296441 2.717963 3.092975 2.499361 2.608511 3.172589 0.000000 2.173460 2.184546 2.780994 1.122248 4.231069 5.242452 2.788383 2.557476 3.092574 3.094767 2.550220 1.786292 0.000000 5.185077 2.805754 2.178376 4.242320 1.109352 2.182174 6.557688 2.574679 3.144779 3.092897 2.532449 4.793390 4.432651 0.000000 5.183764 2.801500 2.177967 4.239962 1.109044 2.182512 6.551595 3.124615 2.591053 2.532801 3.092920 4.439346 4.765354 1.774445 0.000000 7.266175 4.777300 3.539505 6.090164 2.204620 1.105623 8.555163 4.933946 4.950736 3.816427 3.818330 6.281413 6.236755 2.531187 2.530767 0.000000 6.632827 4.279208 2.841322 5.307710 2.197690 1.106508 7.762307 4.809469 4.481701 2.612069 3.162944 5.220151 5.454117 3.108278 2.548779 1.787371 0.000000 6.634461 4.282538 2.842557 5.310438 2.198047 1.106568 7.768253 4.469834 4.825392 3.162435 2.615070 5.527224 5.165145 2.547882 3.108662 1.787540 1.785684 0.000000 1.029070 2.663097 4.121142 2.083548 5.136831 6.550100 2.090530 2.457201 2.944909 4.654750 4.353401 2.972907 2.557517 5.030225 5.290648 7.323599 6.930318 6.732783 0.000000 2.189097 4.240541 5.284070 2.803749 6.687244 7.826975 1.119023 4.437760 4.740339 5.463413 5.188762 3.112807 2.640612 6.810787 7.020425 8.793928 7.987372 7.803493 2.594004 0.000000 2.120292 4.610643 5.958635 3.428109 7.189429 8.516674 1.104681 4.741645 4.731092 6.158975 6.153439 3.723926 3.788707 7.270557 7.273080 9.385010 8.693317 8.691828 2.391230 1.800406 0.000000 2.117125 4.176301 5.249657 2.776614 6.631073 7.789281 1.106292 4.702821 4.307112 5.150894 5.472175 2.544202 3.184767 6.970939 6.720201 8.744066 7.760767 7.981098 2.985277 1.791997 1.782788 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H15N</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="N"
                                 id="a1"
                                 x3="2.521214"
                                 y3="0.473157"
                                 z3="-0.047202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.030791"
                                 y3="0.486709"
                                 z3="-0.04723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.264993"
                                 y3="-0.351667"
                                 z3="0.021409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.309593"
                                 y3="-0.370833"
                                 z3="0.01367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.547923"
                                 y3="0.508908"
                                 z3="-0.038306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.840574"
                                 y3="-0.333016"
                                 z3="0.024959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.792814"
                                 y3="-0.271592"
                                 z3="-0.014226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.037517"
                                 y3="1.215218"
                                 z3="0.792462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.051098"
                                 y3="1.082085"
                                 z3="-0.980692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.276745"
                                 y3="-1.080836"
                                 z3="-0.815699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.271701"
                                 y3="-0.951453"
                                 z3="0.955849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.3314"
                                 y3="-1.06074"
                                 z3="-0.854469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.277544"
                                 y3="-1.017262"
                                 z3="0.930482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.537065"
                                 y3="1.236591"
                                 z3="0.798964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.539796"
                                 y3="1.109073"
                                 z3="-0.970891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.742948"
                                 y3="0.304206"
                                 z3="-0.020578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.888609"
                                 y3="-1.04815"
                                 z3="-0.818033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.886551"
                                 y3="-0.918335"
                                 z3="0.962925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.49127"
                                 y3="1.217883"
                                 z3="0.662356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.916423"
                                 y3="-0.939062"
                                 z3="0.875391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.641132"
                                 y3="0.43573"
                                 z3="-0.033568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.870279"
                                 y3="-0.908102"
                                 z3="-0.915744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">86.07090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,2,4,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.7175151 0.7242794 0.7046303</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= 2628 NPrTT= 12753 LenC2= 2499 LenP2D= 8877.</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= 100 RedAO= T EigKep= 3.36D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-291.747642929920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.813810834728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066167904808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.957561929993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143751095265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.957935700672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373770679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959893866975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001958166303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959901635511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007768536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959903750241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002114730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881127023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022623218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881169187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881169686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881173767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881173775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-291.959881173779</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">-291.959881174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.903084241878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.291131191412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.018696973848e+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=13747887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       50166 IEndB=       50166 NGot=  2818572288 MDV=  2805768348</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768348 LenY=  2805757907</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=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571964 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=13746248.</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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 2.98D-15 1.45D-09 XBig12= 6.12D+01 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 2.98D-15 1.45D-09 XBig12= 1.77D+00 3.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 2.98D-15 1.45D-09 XBig12= 2.77D-03 7.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 2.98D-15 1.45D-09 XBig12= 3.36D-07 6.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 4 Test12= 2.98D-15 1.45D-09 XBig12= 5.16D-12 3.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 2.98D-15 1.45D-09 XBig12= 4.03D-16 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 281 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 73.63 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">92.709 0.016 66.225 0.070 0.717 61.969</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">111.363 0.351 106.843 -0.287 1.821 103.358</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT291.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T13:21:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-13.97076 -9.90888 -9.90414 -9.88584 -9.88462 -9.88349 -9.87729 -0.80884 -0.71452 -0.66636 -0.61011 -0.56612 -0.52780 -0.50951 -0.42705 -0.41096 -0.39297 -0.38283 -0.36129 -0.35908 -0.33791 -0.32580 -0.31788 -0.30368 -0.28540 -0.28150 -0.27096 -0.26959 -0.15686</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">0.07066 0.09205 0.09507 0.11030 0.11910 0.12744 0.14118 0.15438 0.15726 0.16876 0.17939 0.18062 0.18215 0.18576 0.19267 0.20648 0.21440 0.21743 0.23803 0.24847 0.25496 0.25757 0.26881 0.27974 0.30670 0.31359 0.31515 0.33120 0.34085 0.36152 0.37848 0.39302 0.40223 0.44169 0.46500 0.47667 0.50282 0.52505 0.56557 0.58910 0.71861 0.78132 0.82556 0.86409 0.88345 0.93129 0.97861 0.98618 0.99766 1.00262 1.01194 1.05220 1.07546 1.08586 1.09402 1.13866 1.15223 1.15317 1.17310 1.19237 1.20508 1.28042 1.40800 1.53364 22.49218 22.55856 22.58997 22.63128 22.66590 22.68148 31.50826</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.293872 -0.375342 -0.338891 -0.363515 -0.350978 -0.694134 -0.626203 0.175978 0.215291 0.185223 0.183263 0.205864 0.173397 0.192621 0.196426 0.215460 0.209752 0.208819 0.248513 0.187458 0.220161 0.224709</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.045359 0.015927 0.029595 0.015746 0.038070 -0.060104 0.006125</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">-4.60481364e-03 -1.25011253e-01 3.97794799e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.27085419e+01 1.60007467e-02 6.62249989e+01 7.01479604e-02 7.17244569e-01 6.19690909e+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">-13.4923 0.0007 0.0008 0.0009 8.2359 25.0125 57.8981 71.4076 96.2916</array>
                     </module>
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                     </module>
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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">101.12045</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00288 0.00168 0.00284 0.99967 0.02565 -0.00175 -0.02565 0.99967</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
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                             units="nonsi:hartree">-291.747935</scalar>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-291.793111</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.476</scalar>
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</module>
