<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.0.0</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">17s11p7d1f 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">6s4p4d1f 5s3p2d1f 5s3p2d1f 5s5p2d1f 3s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 2 3 4 2 3 3 5 3 2 3 4 2 3 3 5 3 2 2 3 3 4 4 2 2 3 3 3 3 5 5 2 2 3 3 4 4 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cr" id="a1" x3="-0.0000" y3="0.0000" z3="0.0020"/>
                  <atom elementType="N" id="a2" x3="0.6290" y3="1.4470" z3="1.1860"/>
                  <atom elementType="C" id="a3" x3="1.1400" y3="2.6570" z3="1.0550"/>
                  <atom elementType="Cl" id="a4" x3="1.3500" y3="3.0660" z3="0.2230"/>
                  <atom elementType="N" id="a5" x3="0.4970" y3="1.2540" z3="2.5260"/>
                  <atom elementType="C" id="a6" x3="1.3300" y3="3.2470" z3="2.2770"/>
                  <atom elementType="C" id="a7" x3="0.9220" y3="2.3600" z3="3.2120"/>
                  <atom elementType="H" id="a8" x3="0.9300" y3="2.4790" z3="4.1570"/>
                  <atom elementType="C" id="a9" x3="-0.0000" y3="0.0000" z3="2.9540"/>
                  <atom elementType="N" id="a10" x3="-0.9120" y3="1.2730" z3="-1.1830"/>
                  <atom elementType="C" id="a11" x3="-1.6730" y3="2.3600" z3="-1.0280"/>
                  <atom elementType="Cl" id="a12" x3="-1.9440" y3="2.7120" z3="-0.1860"/>
                  <atom elementType="N" id="a13" x3="-0.7780" y3="1.1210" z3="-2.5270"/>
                  <atom elementType="C" id="a14" x3="-2.0180" y3="2.9130" z3="-2.2870"/>
                  <atom elementType="C" id="a15" x3="-1.4290" y3="2.0930" z3="-3.2180"/>
                  <atom elementType="H" id="a16" x3="-1.4690" y3="2.1850" z3="-4.1630"/>
                  <atom elementType="C" id="a17" x3="0.0000" y3="-0.0000" z3="-3.0060"/>
                  <atom elementType="N" id="a18" x3="-1.5670" y3="-0.1800" z3="1.1860"/>
                  <atom elementType="N" id="a19" x3="0.9400" y3="-1.2680" z3="1.1860"/>
                  <atom elementType="C" id="a20" x3="-2.8710" y3="-0.3410" z3="1.0550"/>
                  <atom elementType="C" id="a21" x3="1.7310" y3="-2.3160" z3="1.0550"/>
                  <atom elementType="Cl" id="a22" x3="-3.3300" y3="-0.3640" z3="0.2230"/>
                  <atom elementType="Cl" id="a23" x3="1.9800" y3="-2.7020" z3="0.2230"/>
                  <atom elementType="N" id="a24" x3="-1.3350" y3="-0.1970" z3="2.5260"/>
                  <atom elementType="N" id="a25" x3="0.8380" y3="-1.0580" z3="2.5260"/>
                  <atom elementType="C" id="a26" x3="-3.4770" y3="-0.4720" z3="2.2770"/>
                  <atom elementType="C" id="a27" x3="2.1470" y3="-2.7760" z3="2.2770"/>
                  <atom elementType="C" id="a28" x3="-2.5060" y3="-0.3810" z3="3.2120"/>
                  <atom elementType="C" id="a29" x3="1.5830" y3="-1.9780" z3="3.2120"/>
                  <atom elementType="H" id="a30" x3="-2.6120" y3="-0.4330" z3="4.1570"/>
                  <atom elementType="H" id="a31" x3="1.6810" y3="-2.0450" z3="4.1570"/>
                  <atom elementType="N" id="a32" x3="-0.6460" y3="-1.4260" z3="-1.1830"/>
                  <atom elementType="N" id="a33" x3="1.5580" y3="0.1530" z3="-1.1830"/>
                  <atom elementType="C" id="a34" x3="-1.2070" y3="-2.6290" z3="-1.0280"/>
                  <atom elementType="C" id="a35" x3="2.8790" y3="0.2690" z3="-1.0280"/>
                  <atom elementType="Cl" id="a36" x3="-1.3770" y3="-3.0400" z3="-0.1860"/>
                  <atom elementType="Cl" id="a37" x3="3.3210" y3="0.3280" z3="-0.1860"/>
                  <atom elementType="N" id="a38" x3="-0.5820" y3="-1.2350" z3="-2.5270"/>
                  <atom elementType="N" id="a39" x3="1.3610" y3="0.1140" z3="-2.5270"/>
                  <atom elementType="C" id="a40" x3="-1.5140" y3="-3.2050" z3="-2.2870"/>
                  <atom elementType="C" id="a41" x3="3.5310" y3="0.2910" z3="-2.2870"/>
                  <atom elementType="C" id="a42" x3="-1.0970" y3="-2.2850" z3="-3.2180"/>
                  <atom elementType="C" id="a43" x3="2.5270" y3="0.1920" z3="-3.2180"/>
                  <atom elementType="H" id="a44" x3="-1.1580" y3="-2.3660" z3="-4.1630"/>
                  <atom elementType="H" id="a45" x3="2.6280" y3="0.1790" z3="-4.1630"/>
                  <atom elementType="H" id="a46" x3="-0.0000" y3="0.0000" z3="3.9550"/>
                  <atom elementType="H" id="a47" x3="0.0000" y3="0.0000" z3="-4.0030"/>
                  <atom elementType="H" id="a48" x3="1.6810" y3="4.1160" z3="2.4410"/>
                  <atom elementType="H" id="a49" x3="-2.5440" y3="3.6860" z3="-2.4520"/>
                  <atom elementType="H" id="a50" x3="-1.9200" y3="-4.0460" z3="-2.4520"/>
                  <atom elementType="H" id="a51" x3="-4.4040" y3="-0.6020" z3="2.4410"/>
                  <atom elementType="H" id="a52" x3="2.7240" y3="-3.5130" z3="2.4410"/>
                  <atom elementType="H" id="a53" x3="4.4640" y3="0.3590" z3="-2.4520"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
               </bondArray>
               <formula concise="C20H14Cl6CrN12">
                  <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">673.0085000000003</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*1-4-7-11(4)17(7)14(1)10(15-2-5-8-12(5)18(8)15)16-3-6-9-13(6)19(9)16;/h2*1-6,10H;/rC20H14Cl6CrN12/c1-7-13-21(7)34(13)27(35-14-8(22(14)35)2-29(35)19(28(1)34)30-3-9-15-23(9)36(15,27)30)37-16-10(24(16)37)4-31(37)20(32-5-11-17-25(11)38(17,27)32)33-6-12-18-26(12)39(18,27)33/h1-12,19-20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,28,29,6,26,27,3,20,21,9,4,22,23,5,24,25,2,18,19;15,42,43,14,40,41,11,34,35,17,12,36,37,13,38,39,10,32,33;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19);/CRV:2*1.3,2.3,3.3,7.3,8.3,9.3;/rA:53nCrN4C3ClNCC3HCN4C3ClNCC3HCN4N4C3C3ClClNNCCC3C3HHN4N4C3C3ClClNNCCC3C3HHHHHHHHHH/rB:s1;s2;s2s3;s2;s3s4;s5s6;s7;s5;s1;s10;s10s11;s10;s11s12;s13s14;s15;s13;s1;s1;s18;s19;s18s20;s19s21;s9s18;s9s19;s20s22;s21s23;s24s26;s25s27;s28;s29;s1;s1;s32;s33;s32s34;s33s35;s17s32;s17s33;s34s36;s35s37;s38s40;s39s41;s42;s43;s9;s17;s6;s14;s40;s26;s27;s41;/rC:0,0,.002;.629,1.447,1.186;1.14,2.657,1.055;1.35,3.066,.223;.497,1.254,2.526;1.33,3.247,2.277;.922,2.36,3.212;.93,2.479,4.157;0,0,2.954;-.912,1.273,-1.183;-1.673,2.36,-1.028;-1.944,2.712,-.186;-.778,1.121,-2.527;-2.018,2.913,-2.287;-1.429,2.093,-3.218;-1.469,2.185,-4.163;0,0,-3.006;-1.567,-.18,1.186;.94,-1.268,1.186;-2.871,-.341,1.055;1.731,-2.316,1.055;-3.33,-.364,.223;1.98,-2.702,.223;-1.335,-.197,2.526;.838,-1.058,2.526;-3.477,-.472,2.277;2.147,-2.776,2.277;-2.506,-.381,3.212;1.583,-1.978,3.212;-2.612,-.433,4.157;1.681,-2.045,4.157;-.646,-1.426,-1.183;1.558,.153,-1.183;-1.207,-2.629,-1.028;2.879,.269,-1.028;-1.377,-3.04,-.186;3.321,.328,-.186;-.582,-1.235,-2.527;1.361,.114,-2.527;-1.514,-3.205,-2.287;3.531,.291,-2.287;-1.097,-2.285,-3.218;2.527,.192,-3.218;-1.158,-2.366,-4.163;2.628,.179,-4.163;0,0,3.955;0,0,-4.003;1.681,4.116,2.441;-2.544,3.686,-2.452;-1.92,-4.046,-2.452;-4.404,-.602,2.441;2.724,-3.513,2.441;4.464,.359,-2.452;/R:/0/N:7,28,29,15,42,43,6,26,27,14,40,41,3,20,21,11,34,35,9,17,4,22,23,12,36,37,1,5,24,25,13,38,39,2,18,19,10,32,33/E:(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)(28,29,30,31,32,33)(34,35,36,37,38,39)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,34.4,35.4,36.4,37.4,38.4,39.4</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Exchange</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN exchange by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _c1        =  6.670000e-01 : c1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  1 _c2        =  8.000000e-01 : c2 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  2 _d         =  1.240000e+00 : d parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  3 _k1        =  6.500000e-02 : k1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  4 _eta       =  1.000000e-03 : eta parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  5 _dp2       =  3.610000e-01 : dp2 parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Correlation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN correlation by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _eta       =  1.000000e-03 : Regularization parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2117</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">s19_r2scan_ls</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">342</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8146.7281159401 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Exchange</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN exchange by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _c1        =  6.670000e-01 : c1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  1 _c2        =  8.000000e-01 : c2 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  2 _d         =  1.240000e+00 : d parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  3 _k1        =  6.500000e-02 : k1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  4 _eta       =  1.000000e-03 : eta parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  5 _dp2       =  3.610000e-01 : dp2 parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Correlation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN correlation by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _eta       =  1.000000e-03 : Regularization parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2117</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">s19_r2scan_ls</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">342</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7531.2277032510 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cr" id="a1" x3="-0.0000" y3="0.0000" z3="0.0020">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">24</scalar>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.6290" y3="1.4470" z3="1.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.1400" y3="2.6570" z3="1.0550">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Cl" id="a4" x3="1.3500" y3="3.0660" z3="0.2230">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.4970" y3="1.2540" z3="2.5260">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.3300" y3="3.2470" z3="2.2770">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.9220" y3="2.3600" z3="3.2120">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.9300" y3="2.4790" z3="4.1570">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.0000" y3="0.0000" z3="2.9540">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N" id="a10" x3="-0.9120" y3="1.2730" z3="-1.1830">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.6730" y3="2.3600" z3="-1.0280">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Cl" id="a12" x3="-1.9440" y3="2.7120" z3="-0.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="N" id="a13" x3="-0.7780" y3="1.1210" z3="-2.5270">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.0180" y3="2.9130" z3="-2.2870">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="-1.4290" y3="2.0930" z3="-3.2180">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a16" x3="-1.4690" y3="2.1850" z3="-4.1630">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a17" x3="0.0000" y3="-0.0000" z3="-3.0060">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N" id="a18" x3="-1.5670" y3="-0.1800" z3="1.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N" id="a19" x3="0.9400" y3="-1.2680" z3="1.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.8710" y3="-0.3410" z3="1.0550">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.7310" y3="-2.3160" z3="1.0550">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Cl" id="a22" x3="-3.3300" y3="-0.3640" z3="0.2230">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl" id="a23" x3="1.9800" y3="-2.7020" z3="0.2230">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="N" id="a24" x3="-1.3350" y3="-0.1970" z3="2.5260">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N" id="a25" x3="0.8380" y3="-1.0580" z3="2.5260">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.4770" y3="-0.4720" z3="2.2770">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a27" x3="2.1470" y3="-2.7760" z3="2.2770">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a28" x3="-2.5060" y3="-0.3810" z3="3.2120">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a29" x3="1.5830" y3="-1.9780" z3="3.2120">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.6120" y3="-0.4330" z3="4.1570">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.6810" y3="-2.0450" z3="4.1570">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N" id="a32" x3="-0.6460" y3="-1.4260" z3="-1.1830">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N" id="a33" x3="1.5580" y3="0.1530" z3="-1.1830">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.2070" y3="-2.6290" z3="-1.0280">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a35" x3="2.8790" y3="0.2690" z3="-1.0280">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Cl" id="a36" x3="-1.3770" y3="-3.0400" z3="-0.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl" id="a37" x3="3.3210" y3="0.3280" z3="-0.1860">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="N" id="a38" x3="-0.5820" y3="-1.2350" z3="-2.5270">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N" id="a39" x3="1.3610" y3="0.1140" z3="-2.5270">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a40" x3="-1.5140" y3="-3.2050" z3="-2.2870">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a41" x3="3.5310" y3="0.2910" z3="-2.2870">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a42" x3="-1.0970" y3="-2.2850" z3="-3.2180">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a43" x3="2.5270" y3="0.1920" z3="-3.2180">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a44" x3="-1.1580" y3="-2.3660" z3="-4.1630">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a45" x3="2.6280" y3="0.1790" z3="-4.1630">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a46" x3="-0.0000" y3="0.0000" z3="3.9550">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.0000" y3="0.0000" z3="-4.0030">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a48" x3="1.6810" y3="4.1160" z3="2.4410">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a49" x3="-2.5440" y3="3.6860" z3="-2.4520">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a50" x3="-1.9200" y3="-4.0460" z3="-2.4520">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a51" x3="-4.4040" y3="-0.6020" z3="2.4410">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a52" x3="2.7240" y3="-3.5130" z3="2.4410">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a53" x3="4.4640" y3="0.3590" z3="-2.4520">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a50" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a53" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H14Cl6CrN12">
                           <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">673.0085000000003</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*1-4-7-11(4)17(7)14(1)10(15-2-5-8-12(5)18(8)15)16-3-6-9-13(6)19(9)16;/h2*1-6,10H;/rC20H14Cl6CrN12/c1-7-13-21(7)34(13)27(35-14-8(22(14)35)2-29(35)19(28(1)34)30-3-9-15-23(9)36(15,27)30)37-16-10(24(16)37)4-31(37)20(32-5-11-17-25(11)38(17,27)32)33-6-12-18-26(12)39(18,27)33/h1-12,19-20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,28,29,6,26,27,3,20,21,9,4,22,23,5,24,25,2,18,19;15,42,43,14,40,41,11,34,35,17,12,36,37,13,38,39,10,32,33;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19);/CRV:2*1.3,2.3,3.3,7.3,8.3,9.3;/rA:53nCrN4C3ClNCC3HCN4C3ClNCC3HCN4N4C3C3ClClNNCCC3C3HHN4N4C3C3ClClNNCCC3C3HHHHHHHHHH/rB:s1;s2;s2s3;s2;s3s4;s5s6;s7;s5;s1;s10;s10s11;s10;s11s12;s13s14;s15;s13;s1;s1;s18;s19;s18s20;s19s21;s9s18;s9s19;s20s22;s21s23;s24s26;s25s27;s28;s29;s1;s1;s32;s33;s32s34;s33s35;s17s32;s17s33;s34s36;s35s37;s38s40;s39s41;s42;s43;s9;s17;s6;s14;s40;s26;s27;s41;/rC:0,0,.002;.629,1.447,1.186;1.14,2.657,1.055;1.35,3.066,.223;.497,1.254,2.526;1.33,3.247,2.277;.922,2.36,3.212;.93,2.479,4.157;0,0,2.954;-.912,1.273,-1.183;-1.673,2.36,-1.028;-1.944,2.712,-.186;-.778,1.121,-2.527;-2.018,2.913,-2.287;-1.429,2.093,-3.218;-1.469,2.185,-4.163;0,0,-3.006;-1.567,-.18,1.186;.94,-1.268,1.186;-2.871,-.341,1.055;1.731,-2.316,1.055;-3.33,-.364,.223;1.98,-2.702,.223;-1.335,-.197,2.526;.838,-1.058,2.526;-3.477,-.472,2.277;2.147,-2.776,2.277;-2.506,-.381,3.212;1.583,-1.978,3.212;-2.612,-.433,4.157;1.681,-2.045,4.157;-.646,-1.426,-1.183;1.558,.153,-1.183;-1.207,-2.629,-1.028;2.879,.269,-1.028;-1.377,-3.04,-.186;3.321,.328,-.186;-.582,-1.235,-2.527;1.361,.114,-2.527;-1.514,-3.205,-2.287;3.531,.291,-2.287;-1.097,-2.285,-3.218;2.527,.192,-3.218;-1.158,-2.366,-4.163;2.628,.179,-4.163;0,0,3.955;0,0,-4.003;1.681,4.116,2.441;-2.544,3.686,-2.452;-1.92,-4.046,-2.452;-4.404,-.602,2.441;2.724,-3.513,2.441;4.464,.359,-2.452;/R:/0/N:7,28,29,15,42,43,6,26,27,14,40,41,3,20,21,11,34,35,9,17,4,22,23,12,36,37,1,5,24,25,13,38,39,2,18,19,10,32,33/E:(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)(28,29,30,31,32,33)(34,35,36,37,38,39)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,34.4,35.4,36.4,37.4,38.4,39.4</scalar>
</formula>
</molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">3</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="5">DEFGRID3 R2SCAN DEF2-TZVP OPT FREQ</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_Basis ] 2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_MOs ] 1</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cr" id="a1" x3="0.000011" y3="-0.000008" z3="0.002044"/>
                        <atom elementType="N" id="a2" x3="0.629314" y3="1.447428" z3="1.186645"/>
                        <atom elementType="C" id="a3" x3="1.135688" y3="2.647097" z3="1.069516"/>
                        <atom elementType="Cl" id="a4" x3="1.3555" y3="3.0752" z3="0.196042"/>
                        <atom elementType="N" id="a5" x3="0.497319" y3="1.254078" z3="2.527049"/>
                        <atom elementType="C" id="a6" x3="1.33018" y3="3.24485" z3="2.272739"/>
                        <atom elementType="C" id="a7" x3="0.922842" y3="2.360117" z3="3.210998"/>
                        <atom elementType="H" id="a8" x3="0.931634" y3="2.480883" z3="4.159379"/>
                        <atom elementType="C" id="a9" x3="-0.000005" y3="-0.000001" z3="2.955517"/>
                        <atom elementType="N" id="a10" x3="-0.912405" y3="1.273166" z3="-1.183663"/>
                        <atom elementType="C" id="a11" x3="-1.666895" y3="2.350871" z3="-1.043271"/>
                        <atom elementType="Cl" id="a12" x3="-1.950676" y3="2.719452" z3="-0.159404"/>
                        <atom elementType="N" id="a13" x3="-0.778129" y3="1.120631" z3="-2.527839"/>
                        <atom elementType="C" id="a14" x3="-2.017384" y3="2.910309" z3="-2.282615"/>
                        <atom elementType="C" id="a15" x3="-1.429735" y3="2.092745" z3="-3.216682"/>
                        <atom elementType="H" id="a16" x3="-1.470935" y3="2.186368" z3="-4.165159"/>
                        <atom elementType="C" id="a17" x3="-0.0000" y3="0.000006" z3="-3.006997"/>
                        <atom elementType="N" id="a18" x3="-1.567523" y3="-0.17992" z3="1.186652"/>
                        <atom elementType="N" id="a19" x3="0.940202" y3="-1.268493" z3="1.186662"/>
                        <atom elementType="C" id="a20" x3="-2.860256" y3="-0.339756" z3="1.069531"/>
                        <atom elementType="C" id="a21" x3="1.724576" y3="-2.307322" z3="1.069562"/>
                        <atom elementType="Cl" id="a22" x3="-3.340706" y3="-0.363823" z3="0.196032"/>
                        <atom elementType="Cl" id="a23" x3="1.985225" y3="-2.711381" z3="0.19605"/>
                        <atom elementType="N" id="a24" x3="-1.335218" y3="-0.196748" z3="2.527055"/>
                        <atom elementType="N" id="a25" x3="0.837888" y3="-1.058315" z3="2.527059"/>
                        <atom elementType="C" id="a26" x3="-3.475225" y3="-0.470736" z3="2.272738"/>
                        <atom elementType="C" id="a27" x3="2.145029" y3="-2.775086" z3="2.27277"/>
                        <atom elementType="C" id="a28" x3="-2.506504" y3="-0.380304" z3="3.211004"/>
                        <atom elementType="C" id="a29" x3="1.58266" y3="-1.978799" z3="3.211019"/>
                        <atom elementType="H" id="a30" x3="-2.61443" y3="-0.4325" z3="4.159392"/>
                        <atom elementType="H" id="a31" x3="1.681787" y3="-2.04737" z3="4.159403"/>
                        <atom elementType="N" id="a32" x3="-0.645946" y3="-1.426437" z3="-1.183681"/>
                        <atom elementType="N" id="a33" x3="1.558363" y3="0.153248" z3="-1.18368"/>
                        <atom elementType="C" id="a34" x3="-1.20215" y3="-2.619149" z3="-1.043285"/>
                        <atom elementType="C" id="a35" x3="2.868088" y3="0.268243" z3="-1.043225"/>
                        <atom elementType="Cl" id="a36" x3="-1.380143" y3="-3.049506" z3="-0.159472"/>
                        <atom elementType="Cl" id="a37" x3="3.330833" y3="0.330014" z3="-0.159537"/>
                        <atom elementType="N" id="a38" x3="-0.581612" y3="-1.23491" z3="-2.527855"/>
                        <atom elementType="N" id="a39" x3="1.36073" y3="0.114288" z3="-2.527856"/>
                        <atom elementType="C" id="a40" x3="-1.511987" y3="-3.203098" z3="-2.282655"/>
                        <atom elementType="C" id="a41" x3="3.528397" y3="0.291784" z3="-2.282655"/>
                        <atom elementType="C" id="a42" x3="-1.096417" y3="-2.285482" z3="-3.21671"/>
                        <atom elementType="C" id="a43" x3="2.527151" y3="0.192748" z3="-3.216716"/>
                        <atom elementType="H" id="a44" x3="-1.158223" y3="-2.36832" z3="-4.165183"/>
                        <atom elementType="H" id="a45" x3="2.630144" y3="0.179977" z3="-4.165186"/>
                        <atom elementType="H" id="a46" x3="-0.000006" y3="-0.000002" z3="3.958667"/>
                        <atom elementType="H" id="a47" x3="-0.000002" y3="0.000012" z3="-4.006198"/>
                        <atom elementType="H" id="a48" x3="1.683001" y3="4.117407" z3="2.434541"/>
                        <atom elementType="H" id="a49" x3="-2.545935" y3="3.686469" z3="-2.445522"/>
                        <atom elementType="H" id="a50" x3="-1.91947" y3="-4.047922" z3="-2.445586"/>
                        <atom elementType="H" id="a51" x3="-4.40626" y3="-0.600933" z3="2.434546"/>
                        <atom elementType="H" id="a52" x3="2.724224" y3="-3.515478" z3="2.43459"/>
                        <atom elementType="H" id="a53" x3="4.46539" y3="0.360406" z3="-2.445571"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a33" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a32" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a23" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a22 a26" order="S"/>
                        <bond atomRefs2="a23 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c1-4-7-11(4)17(7)14(1)10(15-2-5-8-12(5)18(8)15)16-3-6-9-13(6)19(9)16;11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q;-3;+3/rC20H14Cl6CrN12/c21-13-1-4-28-19-29-5-2-14(22)35(29)27(34(13)28,36-15(23)3-6-30(19)36)37-16-10(24(16)37)7-31(37)20(32-8-11-17-25(11)38(17,27)32)33-9-12-18-26(12)39(18,27)33/h1-12,19-20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,28,29,6,26,27,3,20,21,9,4,22,23,5,24,25,2,18,19;14,40,41,15,42,43,11,34,35,17,12,36,37,10,32,33,13,38,39;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19);/CRV:1.3,2.3,3.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14-1,15-1,16-1;/rA:53nCrN4C3ClNCC3HCNC3ClNC3C3HCN4N4C3C3ClClNNCCC3C3HHNNC3C3ClClNNC3C3C3C3HHHHHHHHHH/rB:s1;s2;s2s3;s2;s3s4;s5s6;s7;s5;s1;s10;s11;s10;s11;s13s14;s15;s13;s1;s1;s18;s19;s18s20;s19s21;s9s18;s9s19;s20s22;s21s23;s24s26;s25s27;s28;s29;s1;s1;s32;s33;s34;s35;s17s32;s17s33;s34;s35;s38s40;s39s41;s42;s43;s9;s17;s6;s14;s40;s26;s27;s41;/rC:0,0,.002;.6293,1.4474,1.1866;1.1357,2.6471,1.0695;1.3555,3.0752,.196;.4973,1.2541,2.527;1.3302,3.2449,2.2727;.9228,2.3601,3.211;.9316,2.4809,4.1594;0,0,2.9555;-.9124,1.2732,-1.1837;-1.6669,2.3509,-1.0433;-1.9507,2.7195,-.1594;-.7781,1.1206,-2.5278;-2.0174,2.9103,-2.2826;-1.4297,2.0927,-3.2167;-1.4709,2.1864,-4.1652;0,0,-3.007;-1.5675,-.1799,1.1867;.9402,-1.2685,1.1867;-2.8603,-.3398,1.0695;1.7246,-2.3073,1.0696;-3.3407,-.3638,.196;1.9852,-2.7114,.1961;-1.3352,-.1967,2.5271;.8379,-1.0583,2.5271;-3.4752,-.4707,2.2727;2.145,-2.7751,2.2728;-2.5065,-.3803,3.211;1.5827,-1.9788,3.211;-2.6144,-.4325,4.1594;1.6818,-2.0474,4.1594;-.6459,-1.4264,-1.1837;1.5584,.1532,-1.1837;-1.2022,-2.6191,-1.0433;2.8681,.2682,-1.0432;-1.3801,-3.0495,-.1595;3.3308,.33,-.1595;-.5816,-1.2349,-2.5279;1.3607,.1143,-2.5279;-1.512,-3.2031,-2.2827;3.5284,.2918,-2.2827;-1.0964,-2.2855,-3.2167;2.5272,.1927,-3.2167;-1.1582,-2.3683,-4.1652;2.6301,.18,-4.1652;0,0,3.9587;0,0,-4.0062;1.683,4.1174,2.4345;-2.5459,3.6865,-2.4455;-1.9195,-4.0479,-2.4456;-4.4063,-.6009,2.4345;2.7242,-3.5155,2.4346;4.4654,.3604,-2.4456;/R:/0/N:14,40,41,15,42,43,7,28,29,6,26,27,11,34,35,3,20,21,17,9,12,36,37,4,22,23,1,13,38,39,5,24,25,10,32,33,2,18,19/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(21,22,23)(24,25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,37.4,38.4,39.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cr" id="a1" x3="0.000024" y3="-0.000018" z3="0.002063"/>
                        <atom elementType="N" id="a2" x3="0.62975" y3="1.448082" z3="1.187498"/>
                        <atom elementType="C" id="a3" x3="1.131852" y3="2.638144" z3="1.083784"/>
                        <atom elementType="Cl" id="a4" x3="1.361392" y3="3.085238" z3="0.169083"/>
                        <atom elementType="N" id="a5" x3="0.497728" y3="1.254311" z3="2.528701"/>
                        <atom elementType="C" id="a6" x3="1.330699" y3="3.243361" z3="2.269269"/>
                        <atom elementType="C" id="a7" x3="0.923795" y3="2.360354" z3="3.210815"/>
                        <atom elementType="H" id="a8" x3="0.933242" y3="2.482632" z3="4.163811"/>
                        <atom elementType="C" id="a9" x3="-0.000009" y3="-0.000001" z3="2.957746"/>
                        <atom elementType="N" id="a10" x3="-0.912962" y3="1.273506" z3="-1.184616"/>
                        <atom elementType="C" id="a11" x3="-1.66137" y3="2.34247" z3="-1.058479"/>
                        <atom elementType="Cl" id="a12" x3="-1.957866" y3="2.727568" z3="-0.132977"/>
                        <atom elementType="N" id="a13" x3="-0.778287" y3="1.120255" z3="-2.529274"/>
                        <atom elementType="C" id="a14" x3="-2.017041" y3="2.907897" z3="-2.278948"/>
                        <atom elementType="C" id="a15" x3="-1.430539" y3="2.092491" z3="-3.216056"/>
                        <atom elementType="H" id="a16" x3="-1.472819" y3="2.187583" z3="-4.169253"/>
                        <atom elementType="C" id="a17" x3="-0.000002" y3="0.000013" z3="-3.008569"/>
                        <atom elementType="N" id="a18" x3="-1.5683" y3="-0.179849" z3="1.187513"/>
                        <atom elementType="N" id="a19" x3="0.940539" y3="-1.269203" z3="1.187536"/>
                        <atom elementType="C" id="a20" x3="-2.850569" y3="-0.338576" z3="1.083807"/>
                        <atom elementType="C" id="a21" x3="1.718743" y3="-2.299536" z3="1.08388"/>
                        <atom elementType="Cl" id="a22" x3="-3.352322" y3="-0.363727" z3="0.169055"/>
                        <atom elementType="Cl" id="a23" x3="1.990983" y3="-2.721525" z3="0.169115"/>
                        <atom elementType="N" id="a24" x3="-1.33561" y3="-0.196493" z3="2.528715"/>
                        <atom elementType="N" id="a25" x3="0.837861" y3="-1.058781" z3="2.528725"/>
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                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
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                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a22 a26" order="S"/>
                        <bond atomRefs2="a23 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c1-4-7(11-4)14-17(1)10(18-2-5-8(12-5)15-18)19-3-6-9(13-6)16-19;11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-4-28-19-29-5-2-14(22)35(29)27(34(13)28,36-15(23)3-6-30(19)36)37-16-10(24-16)7-31(37)20(32-8-11-17(25-11)38(27)32)33-9-12-18(26-12)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
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                        <bond atomRefs2="a15 a16" order="S"/>
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                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
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                        <bond atomRefs2="a20 a22" order="S"/>
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                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="N" id="a2" x3="0.632915" y3="1.453481" z3="1.193216"/>
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                        <atom elementType="Cl" id="a4" x3="1.390179" y3="3.138454" z3="0.071121"/>
                        <atom elementType="N" id="a5" x3="0.500265" y3="1.257207" z3="2.542855"/>
                        <atom elementType="C" id="a6" x3="1.337239" y3="3.248792" z3="2.271899"/>
                        <atom elementType="C" id="a7" x3="0.928031" y3="2.36226" z3="3.222678"/>
                        <atom elementType="H" id="a8" x3="0.936817" y3="2.483792" z3="4.207615"/>
                        <atom elementType="C" id="a9" x3="-0.00002" y3="-0.000017" z3="2.975599"/>
                        <atom elementType="N" id="a10" x3="-0.917073" y3="1.277261" z3="-1.192097"/>
                        <atom elementType="C" id="a11" x3="-1.651448" y3="2.325568" z3="-1.111148"/>
                        <atom elementType="Cl" id="a12" x3="-1.993965" y3="2.770769" z3="-0.03935"/>
                        <atom elementType="N" id="a13" x3="-0.779056" y3="1.11882" z3="-2.542906"/>
                        <atom elementType="C" id="a14" x3="-2.01994" y3="2.904548" z3="-2.27972"/>
                        <atom elementType="C" id="a15" x3="-1.433581" y3="2.091149" z3="-3.224932"/>
                        <atom elementType="H" id="a16" x3="-1.476538" y3="2.187267" z3="-4.21041"/>
                        <atom elementType="C" id="a17" x3="-0.00003" y3="0.000057" z3="-3.022208"/>
                        <atom elementType="N" id="a18" x3="-1.574582" y3="-0.179698" z3="1.193295"/>
                        <atom elementType="N" id="a19" x3="0.94356" y3="-1.274656" z3="1.193356"/>
                        <atom elementType="C" id="a20" x3="-2.833785" y3="-0.335818" z3="1.130706"/>
                        <atom elementType="C" id="a21" x3="1.708152" y3="-2.28644" z3="1.130925"/>
                        <atom elementType="Cl" id="a22" x3="-3.412805" y3="-0.365237" z3="0.071169"/>
                        <atom elementType="Cl" id="a23" x3="2.022728" y3="-2.773181" z3="0.071333"/>
                        <atom elementType="N" id="a24" x3="-1.339277" y3="-0.195672" z3="2.542938"/>
                        <atom elementType="N" id="a25" x3="0.838972" y3="-1.062389" z3="2.542941"/>
                        <atom elementType="C" id="a26" x3="-3.482115" y3="-0.466355" z3="2.271945"/>
                        <atom elementType="C" id="a27" x3="2.144815" y3="-2.783216" z3="2.272183"/>
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                        <atom elementType="C" id="a29" x3="1.581832" y3="-1.98448" z3="3.222842"/>
                        <atom elementType="H" id="a30" x3="-2.619266" y3="-0.429293" z3="4.207781"/>
                        <atom elementType="H" id="a31" x3="1.681579" y3="-2.053452" z3="4.207809"/>
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                        <atom elementType="N" id="a33" x3="1.564316" y3="0.155039" z3="-1.192236"/>
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                        <atom elementType="C" id="a35" x3="2.838704" y3="0.267221" z3="-1.111071"/>
                        <atom elementType="Cl" id="a36" x3="-1.403135" y3="-3.112607" z3="-0.039728"/>
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                        <atom elementType="H" id="a45" x3="2.633769" y3="0.184228" z3="-4.210536"/>
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                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
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                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="N" id="a2" x3="0.635956" y3="1.458881" z3="1.198792"/>
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                        <atom elementType="N" id="a5" x3="0.50243" y3="1.26028" z3="2.556705"/>
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                        <atom elementType="C" id="a7" x3="0.930499" y3="2.363182" z3="3.239752"/>
                        <atom elementType="H" id="a8" x3="0.93544" y3="2.476412" z3="4.249797"/>
                        <atom elementType="C" id="a9" x3="-0.000019" y3="-0.00002" z3="2.99269"/>
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                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="N" id="a13" x3="-0.780452" y3="1.117806" z3="-2.573228"/>
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                     <bondArray>
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                        <bond atomRefs2="a6 a7" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
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                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <bondArray>
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                        <bond atomRefs2="a6 a7" order="S"/>
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                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a3 a6" order="S"/>
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                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="N" id="a13" x3="-0.785196" y3="1.119819" z3="-2.604193"/>
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                        <bond atomRefs2="a5 a7" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
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                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="N" id="a2" x3="0.655219" y3="1.491137" z3="1.2467"/>
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                        <atom elementType="Cl" id="a4" x3="1.538263" y3="3.446946" z3="-0.2248"/>
                        <atom elementType="N" id="a5" x3="0.515412" y3="1.27129" z3="2.600387"/>
                        <atom elementType="C" id="a6" x3="1.369403" y3="3.294476" z3="2.443081"/>
                        <atom elementType="C" id="a7" x3="0.933275" y3="2.331219" z3="3.329875"/>
                        <atom elementType="H" id="a8" x3="0.893632" y3="2.330911" z3="4.411386"/>
                        <atom elementType="C" id="a9" x3="0.000131" y3="-0.00009" z3="3.04594"/>
                        <atom elementType="N" id="a10" x3="-0.951825" y3="1.315633" z3="-1.25048"/>
                        <atom elementType="C" id="a11" x3="-1.71754" y3="2.403318" z3="-1.19768"/>
                        <atom elementType="Cl" id="a12" x3="-2.203426" y3="3.041281" z3="0.238469"/>
                        <atom elementType="N" id="a13" x3="-0.788158" y3="1.120888" z3="-2.603726"/>
                        <atom elementType="C" id="a14" x3="-2.047475" y3="2.919555" z3="-2.442199"/>
                        <atom elementType="C" id="a15" x3="-1.430248" y3="2.06444" z3="-3.330852"/>
                        <atom elementType="H" id="a16" x3="-1.407599" y3="2.065345" z3="-4.412911"/>
                        <atom elementType="C" id="a17" x3="0.000113" y3="0.000168" z3="-3.056295"/>
                        <atom elementType="N" id="a18" x3="-1.618635" y3="-0.178989" z3="1.247207"/>
                        <atom elementType="N" id="a19" x3="0.964961" y3="-1.312942" z3="1.247606"/>
                        <atom elementType="C" id="a20" x3="-2.938171" y3="-0.340305" z3="1.199436"/>
                        <atom elementType="C" id="a21" x3="1.764962" y3="-2.374637" z3="1.20032"/>
                        <atom elementType="Cl" id="a22" x3="-3.754322" y3="-0.390516" z3="-0.224237"/>
                        <atom elementType="Cl" id="a23" x3="2.216432" y3="-3.056418" z3="-0.223303"/>
                        <atom elementType="N" id="a24" x3="-1.358546" y3="-0.189598" z3="2.600861"/>
                        <atom elementType="N" id="a25" x3="0.843293" y3="-1.082319" z3="2.601156"/>
                        <atom elementType="C" id="a26" x3="-3.537813" y3="-0.460057" z3="2.443554"/>
                        <atom elementType="C" id="a27" x3="2.167827" y3="-2.833994" z3="2.444677"/>
                        <atom elementType="C" id="a28" x3="-2.485584" y3="-0.356225" z3="3.330429"/>
                        <atom elementType="C" id="a29" x3="1.551932" y3="-1.974117" z3="3.331098"/>
                        <atom elementType="H" id="a30" x3="-2.465345" y3="-0.389874" z3="4.411956"/>
                        <atom elementType="H" id="a31" x3="1.570434" y3="-1.940016" z3="4.41264"/>
                        <atom elementType="N" id="a32" x3="-0.663738" y3="-1.482545" z3="-1.251006"/>
                        <atom elementType="N" id="a33" x3="1.615869" y3="0.164996" z3="-1.250866"/>
                        <atom elementType="C" id="a34" x3="-1.222845" y3="-2.689538" z3="-1.198702"/>
                        <atom elementType="C" id="a35" x3="2.940699" y3="0.284521" z3="-1.198416"/>
                        <atom elementType="Cl" id="a36" x3="-1.533376" y3="-3.429787" z3="0.237037"/>
                        <atom elementType="Cl" id="a37" x3="3.737225" y3="0.38573" z3="0.237185"/>
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                        <atom elementType="C" id="a41" x3="3.552357" y3="0.312666" z3="-2.443093"/>
                        <atom elementType="C" id="a42" x3="-1.072095" y3="-2.2708" z3="-3.331733"/>
                        <atom elementType="C" id="a43" x3="2.502928" y3="0.20692" z3="-3.331549"/>
                        <atom elementType="H" id="a44" x3="-1.084851" y3="-2.251088" z3="-4.41377"/>
                        <atom elementType="H" id="a45" x3="2.492384" y3="0.186222" z3="-4.413589"/>
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                        <atom elementType="H" id="a48" x3="1.767493" y3="4.268347" z3="2.678042"/>
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                        <atom elementType="H" id="a50" x3="-1.956138" y3="-4.183329" z3="-2.678812"/>
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                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
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                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="N" id="a2" x3="0.658188" y3="1.493518" z3="1.256199"/>
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                        <atom elementType="N" id="a5" x3="0.52011" y3="1.270647" z3="2.598643"/>
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                        <atom elementType="C" id="a7" x3="0.941074" y3="2.325411" z3="3.335824"/>
                        <atom elementType="H" id="a8" x3="0.900365" y3="2.31214" z3="4.416601"/>
                        <atom elementType="C" id="a9" x3="-0.00003" y3="-0.000245" z3="3.04285"/>
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                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="N" id="a13" x3="-0.793778" y3="1.119694" z3="-2.602072"/>
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                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
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                        <bond atomRefs2="a39 a43" order="S"/>
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                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="N" id="a2" x3="0.661036" y3="1.491342" z3="1.266633"/>
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                        <atom elementType="N" id="a5" x3="0.528937" y3="1.266273" z3="2.602664"/>
                        <atom elementType="C" id="a6" x3="1.396806" y3="3.278663" z3="2.462175"/>
                        <atom elementType="C" id="a7" x3="0.968338" y3="2.315558" z3="3.342472"/>
                        <atom elementType="H" id="a8" x3="0.942828" y3="2.296185" z3="4.421703"/>
                        <atom elementType="C" id="a9" x3="-0.002678" y3="-0.000606" z3="3.0461"/>
                        <atom elementType="N" id="a10" x3="-0.960676" y3="1.317256" z3="-1.267599"/>
                        <atom elementType="C" id="a11" x3="-1.738039" y3="2.406189" z3="-1.19235"/>
                        <atom elementType="Cl" id="a12" x3="-2.227225" y3="3.059124" z3="0.294531"/>
                        <atom elementType="N" id="a13" x3="-0.795618" y3="1.117884" z3="-2.604029"/>
                        <atom elementType="C" id="a14" x3="-2.070936" y3="2.900179" z3="-2.461777"/>
                        <atom elementType="C" id="a15" x3="-1.453686" y3="2.046588" z3="-3.342958"/>
                        <atom elementType="H" id="a16" x3="-1.43432" y3="2.027685" z3="-4.422322"/>
                        <atom elementType="C" id="a17" x3="0.002878" y3="-0.000009" z3="-3.047142"/>
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                        <atom elementType="N" id="a19" x3="0.963981" y3="-1.316154" z3="1.265998"/>
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                        <atom elementType="C" id="a21" x3="1.765666" y3="-2.38749" z3="1.191703"/>
                        <atom elementType="Cl" id="a22" x3="-3.768914" y3="-0.396979" z3="-0.292915"/>
                        <atom elementType="Cl" id="a23" x3="2.230753" y3="-3.065537" z3="-0.288617"/>
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                        <atom elementType="N" id="a25" x3="0.829416" y3="-1.0935" z3="2.602189"/>
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                        <atom elementType="N" id="a32" x3="-0.663218" y3="-1.490012" z3="-1.267096"/>
                        <atom elementType="N" id="a33" x3="1.622013" y3="0.171765" z3="-1.264021"/>
                        <atom elementType="C" id="a34" x3="-1.218177" y3="-2.707412" z3="-1.191847"/>
                        <atom elementType="C" id="a35" x3="2.953685" y3="0.300159" z3="-1.188814"/>
                        <atom elementType="Cl" id="a36" x3="-1.537646" y3="-3.458275" z3="0.294979"/>
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                        <atom elementType="H" id="a44" x3="-1.061471" y3="-2.245921" z3="-4.421502"/>
                        <atom elementType="H" id="a45" x3="2.479076" y3="0.215116" z3="-4.41953"/>
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                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="H" id="a8" x3="0.974844" y3="2.288942" z3="4.425168"/>
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                        <atom elementType="C" id="a35" x3="2.950049" y3="0.307834" z3="-1.187933"/>
                        <atom elementType="Cl" id="a36" x3="-1.532976" y3="-3.450033" z3="0.298707"/>
                        <atom elementType="Cl" id="a37" x3="3.752506" y3="0.402118" z3="0.30433"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="C" id="a7" x3="1.005299" y3="2.302626" z3="3.349233"/>
                        <atom elementType="H" id="a8" x3="0.999147" y3="2.282784" z3="4.427989"/>
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                        <atom elementType="N" id="a13" x3="-0.802901" y3="1.111354" z3="-2.612106"/>
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                        <atom elementType="H" id="a16" x3="-1.47288" y3="2.009021" z3="-4.427624"/>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="H" id="a8" x3="1.010546" y3="2.278775" z3="4.429671"/>
                        <atom elementType="C" id="a9" x3="-0.003796" y3="-0.000552" z3="3.059176"/>
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                        <atom elementType="N" id="a13" x3="-0.805351" y3="1.109566" z3="-2.614398"/>
                        <atom elementType="C" id="a14" x3="-2.105639" y3="2.873773" z3="-2.465613"/>
                        <atom elementType="C" id="a15" x3="-1.485944" y3="2.02551" z3="-3.350342"/>
                        <atom elementType="H" id="a16" x3="-1.48026" y3="2.00464" z3="-4.429339"/>
                        <atom elementType="C" id="a17" x3="0.003656" y3="-0.000088" z3="-3.058986"/>
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                        <atom elementType="Cl" id="a23" x3="2.224509" y3="-3.034641" z3="-0.294938"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="N" id="a33" x3="1.616202" y3="0.175278" z3="-1.27045"/>
                        <atom elementType="C" id="a34" x3="-1.202801" y3="-2.708037" z3="-1.198108"/>
                        <atom elementType="C" id="a35" x3="2.945582" y3="0.317587" z3="-1.191177"/>
                        <atom elementType="Cl" id="a36" x3="-1.524396" y3="-3.440689" z3="0.294747"/>
                        <atom elementType="Cl" id="a37" x3="3.739889" y3="0.405602" z3="0.302116"/>
                        <atom elementType="N" id="a38" x3="-0.552798" y3="-1.255277" z3="-2.614366"/>
                        <atom elementType="N" id="a39" x3="1.366439" y3="0.146488" z3="-2.60967"/>
                        <atom elementType="C" id="a40" x3="-1.44943" y3="-3.255026" z3="-2.465247"/>
                        <atom elementType="C" id="a41" x3="3.544679" y3="0.380209" z3="-2.457063"/>
                        <atom elementType="C" id="a42" x3="-1.025012" y3="-2.293932" z3="-3.34984"/>
                        <atom elementType="C" id="a43" x3="2.500963" y3="0.267067" z3="-3.343172"/>
                        <atom elementType="H" id="a44" x3="-1.024423" y3="-2.27185" z3="-4.42907"/>
                        <atom elementType="H" id="a45" x3="2.484033" y3="0.263896" z3="-4.422633"/>
                        <atom elementType="H" id="a46" x3="-0.005917" y3="-0.001151" z3="4.149953"/>
                        <atom elementType="H" id="a47" x3="0.005885" y3="-0.000187" z3="-4.149753"/>
                        <atom elementType="H" id="a48" x3="1.867509" y3="4.222267" z3="2.687727"/>
                        <atom elementType="H" id="a49" x3="-2.732423" y3="3.721131" z3="-2.688302"/>
                        <atom elementType="H" id="a50" x3="-1.879818" y3="-4.217006" z3="-2.686736"/>
                        <atom elementType="H" id="a51" x3="-4.591099" y3="-0.507618" z3="2.676291"/>
                        <atom elementType="H" id="a52" x3="2.74379" y3="-3.712835" z3="2.68592"/>
                        <atom elementType="H" id="a53" x3="4.592714" y3="0.492336" z3="-2.677718"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a33" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a32" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a48" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a24" order="S"/>
                        <bond atomRefs2="a9 a46" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a49" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a39" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a17 a38" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a21 a27" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a51" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a52" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a38" order="S"/>
                        <bond atomRefs2="a33 a39" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a40" order="S"/>
                        <bond atomRefs2="a35 a41" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a50" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a53" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                     </bondArray>
                     <formula concise="C20H14Cl6CrN12">
                        <atomArray count="20 14 6 1 12" elementType="C H Cl Cr N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">673.0085000000003</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,26,27,7,28,29,3,20,21,9,4,22,23,2,18,19,5,24,25;14,40,41,15,42,43,11,34,35,17,12,36,37,10,32,33,13,38,39;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14-1,15-1,16-1;/rA:53nCrNC3ClNC3C3HCNC3ClNC3C3HCNNC3C3ClClNNC3C3C3C3HHNNC3C3ClClNNC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s3;s5s6;s7;s5;s1;s10;s11;s10;s11;s13s14;s15;s13;s1;s1;s18;s19;s20;s21;s9s18;s9s19;s20;s21;s24s26;s25s27;s28;s29;s1;s1;s32;s33;s34;s35;s17s32;s17s33;s34;s35;s38s40;s39s41;s42;s43;s9;s17;s6;s14;s40;s26;s27;s41;/rC:0,.0006,.0001;.6602,1.4863,1.2792;1.1991,2.7097,1.1991;1.5248,3.4408,-.2917;.5499,1.2564,2.6155;1.4403,3.2588,2.4665;1.0165,2.2976,3.3511;1.0135,2.2765,4.4303;-.0034,-.0004,3.06;-.9619,1.3113,-1.2788;-1.7516,2.3899,-1.1992;-2.2243,3.0359,.2934;-.8066,1.1088,-2.6152;-2.1077,2.8725,-2.4665;-1.4879,2.0239,-3.3509;-1.4818,2.0027,-4.4302;.0034,0,-3.0598;-1.616,-.1736,1.2706;.9614,-1.3111,1.2782;-2.9449,-.3208,1.1905;1.755,-2.3869,1.1978;-3.7392,-.4042,-.3011;2.2241,-3.0345,-.2933;-1.3662,-.1496,2.6098;.809,-1.1072,2.6146;-3.5434,-.391,2.4563;2.1157,-2.8664,2.465;-2.5002,-.2778,3.3429;1.4955,-2.0188,3.3499;-2.4831,-.2789,4.4224;1.4919,-1.9963,4.4291;-.6597,-1.4866,-1.278;1.6162,.1753,-1.2705;-1.2028,-2.708,-1.1981;2.9456,.3176,-1.1912;-1.5244,-3.4407,.2947;3.7399,.4056,.3021;-.5528,-1.2553,-2.6144;1.3664,.1465,-2.6097;-1.4494,-3.255,-2.4652;3.5447,.3802,-2.4571;-1.025,-2.2939,-3.3498;2.501,.2671,-3.3432;-1.0244,-2.2719,-4.4291;2.484,.2639,-4.4226;-.0059,-.0012,4.15;.0059,-.0002,-4.1498;1.8675,4.2223,2.6877;-2.7324,3.7211,-2.6883;-1.8798,-4.217,-2.6867;-4.5911,-.5076,2.6763;2.7438,-3.7128,2.6859;4.5927,.4923,-2.6777;/R:/0/N:6,26,27,14,40,41,7,28,29,15,42,43,3,20,21,11,34,35,9,17,4,22,23,12,36,37,1,5,24,25,13,38,39,2,18,19,10,32,33/E:(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)(28,29,30,31,32,33)(34,35,36,37,38,39)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5223.908776105655</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5225.720060800895</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5227.153682237461</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5228.759029305592</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5230.271395291931</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5231.169660265269</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5231.722876532285</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.057049739781</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.251445963910</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.355379046885</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.401541299985</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.414968129127</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.416634946566</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.416821727077</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.416991957672</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.417075046006</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.417106352712</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.417116212580</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="53">-0.486568 0.147262 -1.594624 1.614026 0.246989 -0.100009 -0.091677 0.113776 -0.296451 0.135138 -1.564910 1.609327 0.237526 -0.089613 -0.104982 0.111461 -0.232745 0.146996 0.147448 -1.594146 -1.595198 1.614088 1.614238 0.246848 0.247091 -0.099989 -0.099606 -0.091536 -0.091897 0.113712 0.113752 0.134861 0.135497 -1.563902 -1.563996 1.608845 1.607998 0.237431 0.237661 -0.089417 -0.090123 -0.105172 -0.105749 0.111531 0.111692 0.160233 0.152061 0.119855 0.112184 0.111646 0.119485 0.119268 0.112381</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="53">1.602014 -0.019074 0.020576 0.057402 -0.009602 -0.007639 0.025562 0.000495 -0.004893 -0.020287 0.022211 0.060679 -0.009839 -0.010229 0.025749 0.000520 -0.004030 -0.019248 -0.018972 0.020693 0.020463 0.057738 0.057110 -0.009715 -0.009563 -0.007654 -0.007638 0.025625 0.025450 0.000496 0.000493 -0.020283 -0.020113 0.022275 0.022147 0.060766 0.060352 -0.009854 -0.009777 -0.010274 -0.010164 0.025779 0.025556 0.000520 0.000515 -0.000132 -0.000035 -0.000341 -0.000381 -0.000384 -0.000344 -0.000342 -0.000378</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">24.3736 7.1783 5.9548 16.6523 6.8791 6.2465 6.0402 0.8301 6.0849 7.1784 5.9680 16.6403 6.8876 6.2542 6.0355 0.8293 6.0447 7.1781 7.1785 5.9552 5.9544 16.6520 16.6521 6.8796 6.8794 6.2463 6.2476 6.0401 6.0394 0.8302 0.8301 7.1781 7.1777 5.9680 5.9666 16.6406 16.6425 6.8877 6.8876 6.2549 6.2544 6.0352 6.0351 0.8292 0.8292 0.8816 0.8683 0.8386 0.8355 0.8355 0.8387 0.8387 0.8355</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">24.0000 7.0000 6.0000 17.0000 7.0000 6.0000 6.0000 1.0000 6.0000 7.0000 6.0000 17.0000 7.0000 6.0000 6.0000 1.0000 6.0000 7.0000 7.0000 6.0000 6.0000 17.0000 17.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 7.0000 7.0000 6.0000 6.0000 17.0000 17.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.3736 -0.1783 0.0452 0.3477 0.1209 -0.2465 -0.0402 0.1699 -0.0849 -0.1784 0.0320 0.3597 0.1124 -0.2542 -0.0355 0.1707 -0.0447 -0.1781 -0.1785 0.0448 0.0456 0.3480 0.3479 0.1204 0.1206 -0.2463 -0.2476 -0.0401 -0.0394 0.1698 0.1699 -0.1781 -0.1777 0.0320 0.0334 0.3594 0.3575 0.1123 0.1124 -0.2549 -0.2544 -0.0352 -0.0351 0.1708 0.1708 0.1184 0.1317 0.1614 0.1645 0.1645 0.1613 0.1613 0.1645</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">6.3155 2.5001 4.1448 2.7298 3.1696 3.7767 3.9240 0.9799 3.8166 2.5240 4.1349 2.7419 3.2065 3.7608 3.9180 0.9774 3.7122 2.4999 2.4999 4.1447 4.1444 2.7303 2.7298 3.1694 3.1705 3.7766 3.7765 3.9241 3.9234 0.9799 0.9799 2.5239 2.5247 4.1350 4.1340 2.7413 2.7394 3.2068 3.2057 3.7613 3.7613 3.9175 3.9182 0.9774 0.9774 1.0125 1.0075 0.9985 0.9944 0.9945 0.9986 0.9986 0.9943</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">4.9649 2.4967 4.1439 2.7247 3.1691 3.7763 3.9228 0.9799 3.8095 2.5205 4.1338 2.7363 3.2060 3.7604 3.9167 0.9774 3.7071 2.4965 2.4965 4.1438 4.1435 2.7251 2.7247 3.1688 3.1700 3.7762 3.7762 3.9228 3.9222 0.9799 0.9799 2.5203 2.5212 4.1340 4.1330 2.7357 2.7338 3.2063 3.2053 3.7609 3.7609 3.9162 3.9170 0.9774 0.9774 1.0125 1.0075 0.9985 0.9944 0.9945 0.9986 0.9986 0.9943</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">1.3506 0.0035 0.0009 0.0051 0.0005 0.0003 0.0013 0.0000 0.0072 0.0036 0.0011 0.0056 0.0004 0.0004 0.0013 0.0000 0.0051 0.0035 0.0035 0.0009 0.0009 0.0052 0.0051 0.0005 0.0005 0.0003 0.0003 0.0013 0.0012 0.0000 0.0000 0.0036 0.0036 0.0011 0.0010 0.0056 0.0055 0.0004 0.0004 0.0004 0.0004 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="80">0.6012 0.1369 0.6071 0.1390 0.6011 0.6011 0.1371 0.1368 0.6069 0.6070 0.1389 0.1387 0.9273 0.2009 0.9064 1.9676 1.0360 0.2155 1.1806 0.8935 1.5318 1.0162 0.9635 0.8938 0.8928 1.0119 0.9356 0.2032 0.9206 1.9822 1.0221 0.2108 1.2033 0.8677 1.5233 1.0089 0.9611 0.8674 0.8669 1.0115 0.9268 0.2008 0.9062 0.9275 0.2012 0.9063 1.9680 1.0358 1.9673 1.0362 0.2154 0.2158 1.1800 1.1817 1.5323 1.0164 1.5307 1.0166 0.9635 0.9635 0.9359 0.2027 0.9206 0.9364 0.2025 0.9204 1.9822 1.0221 1.9812 1.0216 0.2110 0.2108 1.2037 1.2037 1.5228 1.0090 1.5237 1.0088 0.9610 0.9609</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="80">0 1 0 3 0 9 0 11 0 17 0 18 0 21 0 22 0 31 0 32 0 35 0 36 1 2 1 3 1 4 2 3 2 5 3 5 4 6 4 8 5 6 5 47 6 7 8 23 8 24 8 45 9 10 9 11 9 12 10 11 10 13 11 13 12 14 12 16 13 14 13 48 14 15 16 37 16 38 16 46 17 19 17 21 17 23 18 20 18 22 18 24 19 21 19 25 20 22 20 26 21 25 22 26 23 27 24 28 25 27 25 50 26 28 26 51 27 29 28 30 31 33 31 35 31 37 32 34 32 36 32 38 33 35 33 39 34 36 34 40 35 39 36 40 37 41 38 42 39 41 39 49 40 42 40 52 41 43 42 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.373637 -0.178337 0.045183 0.347671 0.120948 -0.246534 -0.040204 0.169872 -0.084881 -0.178393 0.032001 0.359735 0.112371 -0.254173 -0.035510 0.170721 -0.044662 -0.178117 -0.178533 0.044807 0.045584 0.348030 0.347866 0.120443 0.120627 -0.246307 -0.247598 -0.040136 -0.039370 0.169814 0.169881 -0.178140 -0.177737 0.032011 0.033379 0.359436 0.357455 0.112317 0.112408 -0.254923 -0.254388 -0.035231 -0.035125 0.170808 0.170818 0.118419 0.131741 0.161400 0.164516 0.164549 0.161278 0.161311 0.164536</array>
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                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">673.0085000000003</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/2C10H7Cl3N6.Cr/c2*11-7-1-4-17(14-7)10(18-5-2-8(12)15-18)19-6-3-9(13)16-19;/h2*1-6,10H;/q2*-3;+6/rC20H14Cl6CrN12/c21-13-1-7-28-19-29-8-2-14(22)35(29)27(34(13)28,36-15(23)3-9-30(19)36)37-16(24)4-10-31(37)20(32-11-5-17(25)38(27)32)33-12-6-18(26)39(27)33/h1-12,19-20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,26,27,7,28,29,3,20,21,9,4,22,23,2,18,19,5,24,25;14,40,41,15,42,43,11,34,35,17,12,36,37,10,32,33,13,38,39;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14-1,15-1,16-1;/rA:53nCrNC3ClNC3C3HCNC3ClNC3C3HCNNC3C3ClClNNC3C3C3C3HHNNC3C3ClClNNC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s3;s5s6;s7;s5;s1;s10;s11;s10;s11;s13s14;s15;s13;s1;s1;s18;s19;s20;s21;s9s18;s9s19;s20;s21;s24s26;s25s27;s28;s29;s1;s1;s32;s33;s34;s35;s17s32;s17s33;s34;s35;s38s40;s39s41;s42;s43;s9;s17;s6;s14;s40;s26;s27;s41;/rC:0,.0004,.0001;.6599,1.4869,1.2791;1.1994,2.7105,1.1996;1.5243,3.4418,-.2912;.5511,1.2561,2.6154;1.4415,3.2585,2.4673;1.018,2.2966,3.3513;1.0146,2.2745,4.4306;-.0031,-.0003,3.06;-.962,1.3117,-1.279;-1.7523,2.3903,-1.1998;-2.2246,3.0364,.2927;-.8075,1.1085,-2.6153;-2.1087,2.872,-2.4673;-1.4889,2.023,-3.3512;-1.4821,2.0012,-4.4306;.0031,.0001,-3.0599;-1.6161,-.1741,1.2709;.9618,-1.3114,1.2785;-2.9455,-.3206,1.1916;1.7548,-2.3881,1.1988;-3.74,-.4049,-.2998;2.2244,-3.0355,-.2921;-1.366,-.1487,2.6101;.8087,-1.1077,2.6149;-3.5434,-.3893,2.4578;2.114,-2.868,2.4664;-2.4996,-.2756,3.3437;1.4935,-2.0198,3.3506;-2.4814,-.2756,4.4232;1.4882,-1.9972,4.4299;-.6597,-1.487,-1.2784;1.6164,.1749,-1.2709;-1.2021,-2.7091,-1.1991;2.946,.318,-1.192;-1.5241,-3.4418,.2934;3.7406,.4055,.3008;-.5525,-1.2556,-2.6148;1.3662,.1472,-2.61;-1.4475,-3.2561,-2.4666;3.5443,.3819,-2.4583;-1.0232,-2.2944,-3.3506;2.5002,.2688,-3.3439;-1.0214,-2.2718,-4.4299;2.4822,.2662,-4.4234;-.0057,-.0008,4.1501;.0057,.0001,-4.1499;1.8686,4.2219,2.6898;-2.7334,3.7204,-2.6901;-1.8769,-4.2183,-2.6891;-4.591,-.5053,2.6791;2.7411,-3.7149,2.6886;4.5922,.4946,-2.68;/R:/0/N:6,26,27,14,40,41,7,28,29,15,42,43,3,20,21,11,34,35,9,17,4,22,23,12,36,37,1,5,24,25,13,38,39,2,18,19,10,32,33/E:(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)(28,29,30,31,32,33)(34,35,36,37,38,39)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-5223.90877610565531</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8146.72811594008363</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-13370.63689204573893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-23340.62021792119776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9969.98332587545883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-10485.31964988397522</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">5261.41087377831900</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.99287223549494</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">171.999981552869</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">169.999979886332</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">341.999961439201</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-407.009009562504</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-12.691337773913</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-419.700347336417</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.032652</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.032652</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.026568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.026568</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.022762</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.022762</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.019343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.019343</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.016985</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.016985</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.016025</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.016025</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.015642</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.015642</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.015466</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.015466</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.015306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.015306</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.015125</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.015125</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.014975</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.014975</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.016867</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.016867</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.018028</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.018028</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.018429</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.018429</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.018937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.018937</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.019107</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.019107</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.019105</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.019105</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.018978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.018978</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">2.018872</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.018872</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="183">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="183">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="183" units="nonsi:electronvolt">-5863.3137 -2759.5551 -2759.5548 -2759.5544 -2759.5541 -2759.5354 -2759.5346 -673.9769 -572.7670 -572.4611 -572.1735 -394.3014 -394.3011 -394.2999 -394.2998 -394.2716 -394.2701 -392.9745 -392.9741 -392.9727 -392.9725 -392.9379 -392.9362 -283.7592 -283.7581 -281.5232 -281.5227 -281.5194 -281.5193 -281.5034 -281.4999 -280.5877 -280.5874 -280.5872 -280.5857 -280.5853 -280.5852 -279.2294 -279.2292 -279.2266 -279.2264 -279.2137 -279.2110 -260.8809 -260.8806 -260.8794 -260.8791 -260.8613 -260.8598 -199.5024 -199.5021 -199.5011 -199.5008 -199.4823 -199.4810 -199.2486 -199.2483 -199.2470 -199.2467 -199.2295 -199.2293 -199.2290 -199.2279 -199.2277 -199.2274 -199.2098 -199.2082 -82.8609 -54.9327 -54.2091 -53.5935 -35.3350 -35.2984 -34.2700 -34.2616 -34.2400 -34.2315 -30.6079 -30.4793 -29.2868 -29.2755 -29.1994 -29.1855 -28.2155 -28.1576 -27.5794 -27.4713 -27.4208 -27.4087 -27.4035 -27.3904 -26.4990 -26.4948 -26.4849 -26.4812 -24.1273 -24.1012 -22.8940 -22.8067 -22.1664 -22.1641 -22.1486 -22.1465 -21.5239 -21.5134 -21.5026 -21.4918 -21.0937 -20.7744 -20.6066 -20.5928 -20.5644 -20.5509 -19.1398 -19.1248 -18.5343 -18.5338 -18.4688 -18.4617 -18.0841 -18.0276 -17.9361 -17.9264 -17.7546 -17.6215 -17.6210 -17.4635 -17.3734 -17.1354 -17.0554 -17.0424 -16.9684 -16.9561 -16.7759 -16.7020 -16.6907 -16.6886 -16.6811 -16.5805 -16.3595 -15.7017 -15.6535 -15.3446 -15.2382 -15.2374 -15.2314 -15.1888 -15.1425 -14.8472 -14.8376 -14.3903 -13.7716 -13.7586 -13.7376 -13.7318 -13.7184 -13.6213 -13.2710 -13.2683 -12.8559 -12.8465 -12.7265 -12.6257 -12.5595 -12.5508 -12.5020 -12.4862 -12.1792 -11.9150 -10.7821 -10.6567 -10.0454 -7.5522 -7.5460 -7.3056 -7.3019 -6.7241 -6.6656 -6.6445 -6.4960 -5.5673 -5.5616 -5.5085</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="181">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="181">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="181" units="nonsi:electronvolt">-5863.3104 -2759.5540 -2759.5537 -2759.5533 -2759.5530 -2759.5341 -2759.5334 -673.0646 -571.8584 -571.7626 -571.6883 -394.3012 -394.3009 -394.2998 -394.2996 -394.2737 -394.2722 -392.9964 -392.9960 -392.9946 -392.9944 -392.9603 -392.9586 -283.7597 -283.7585 -281.5086 -281.5081 -281.5048 -281.5048 -281.4868 -281.4832 -280.5752 -280.5750 -280.5731 -280.5730 -280.5724 -280.5704 -279.2338 -279.2335 -279.2310 -279.2308 -279.2194 -279.2166 -260.8804 -260.8801 -260.8789 -260.8786 -260.8608 -260.8592 -199.5023 -199.5020 -199.5011 -199.5007 -199.4822 -199.4809 -199.2458 -199.2455 -199.2442 -199.2439 -199.2288 -199.2285 -199.2273 -199.2270 -199.2262 -199.2246 -199.2093 -199.2077 -80.6300 -52.0312 -51.9919 -51.9485 -35.3380 -35.3010 -34.2715 -34.2644 -34.2440 -34.2363 -30.6049 -30.4774 -29.2761 -29.2645 -29.1891 -29.1744 -28.2129 -28.1549 -27.5719 -27.4662 -27.4248 -27.4122 -27.4051 -27.3932 -26.4958 -26.4916 -26.4810 -26.4772 -24.1218 -24.0959 -22.8954 -22.8098 -22.1654 -22.1626 -22.1475 -22.1444 -21.5120 -21.5026 -21.4924 -21.4831 -21.0660 -20.7655 -20.5985 -20.5873 -20.5607 -20.5436 -19.1322 -19.1174 -18.5310 -18.5275 -18.4580 -18.4478 -18.0758 -18.0296 -17.9203 -17.9115 -17.7378 -17.6164 -17.6160 -17.4475 -17.3528 -17.1368 -17.0486 -17.0382 -16.9643 -16.9508 -16.7476 -16.6971 -16.6866 -16.6832 -16.6769 -16.5769 -16.3187 -15.6525 -15.5704 -15.3484 -15.2125 -15.2089 -15.2019 -15.1800 -15.1167 -14.8224 -14.8054 -14.3595 -13.7683 -13.7564 -13.7319 -13.6941 -13.6824 -13.6198 -13.1166 -13.1056 -12.8504 -12.8387 -12.7266 -12.6164 -12.5480 -12.5357 -12.4764 -12.4569 -12.1637 -11.8965 -8.8723 -8.2383 -8.2308 -7.5109 -7.4924 -6.6886 -6.6246 -6.5507 -6.4822 -6.0706 -5.7031 -5.5297</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.441089 -0.073471 0.088483 -0.011068 0.154842 -0.111859 -0.075893 0.189713 -0.038416 -0.073053 0.088726 -0.011422 0.154695 -0.112031 -0.075736 0.189730 -0.038728 -0.062611 -0.072930 0.091100 0.088549 -0.011844 -0.011112 0.153585 0.154609 -0.113738 -0.111909 -0.073765 -0.075919 0.189251 0.189704 -0.073657 -0.062742 0.088625 0.091131 -0.011408 -0.012151 0.155031 0.153756 -0.111998 -0.113769 -0.075757 -0.073670 0.189739 0.189274 0.176520 0.176599 0.196398 0.196444 0.196447 0.196167 0.196403 0.196226</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="53">2.118054 -0.061756 0.026550 0.004340 0.011054 -0.011424 0.029499 -0.001378 -0.063500 -0.061698 0.026708 0.004303 0.010955 -0.011399 0.029474 -0.001377 -0.063517 -0.056754 -0.061707 0.034976 0.026660 0.004999 0.004333 0.010247 0.010967 -0.015225 -0.011356 0.036285 0.029447 -0.002335 -0.001374 -0.061717 -0.056717 0.026533 0.034975 0.004314 0.004965 0.011080 0.010252 -0.011425 -0.015257 0.029471 0.036344 -0.001372 -0.002324 -0.001243 -0.001248 -0.000187 -0.000190 -0.000185 0.000033 -0.000187 0.000035</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="53">-0.440102 0.129822 -0.552396 0.556755 0.235957 -0.133728 -0.137051 0.158290 -0.235575 0.129843 -0.550935 0.555080 0.235988 -0.133706 -0.136990 0.158297 -0.235572 0.128506 0.129831 -0.551279 -0.552385 0.556979 0.556773 0.236229 0.235965 -0.133948 -0.133728 -0.136499 -0.137049 0.158198 0.158284 0.129853 0.128529 -0.550985 -0.549881 0.555040 0.555309 0.235995 0.236247 -0.133714 -0.133921 -0.137009 -0.136455 0.158300 0.158210 0.186033 0.186046 0.165468 0.165500 0.165501 0.165289 0.165470 0.165319</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="53">1.844097 -0.012694 0.017007 0.004943 0.000137 -0.002074 0.019493 -0.000016 -0.001901 -0.012685 0.016996 0.004911 0.000146 -0.002067 0.019475 -0.000016 -0.001902 -0.018007 -0.012680 0.019867 0.016979 0.005702 0.004941 -0.001560 0.000161 -0.002811 -0.002067 0.023758 0.019465 -0.000260 -0.000016 -0.012682 -0.017998 0.016983 0.019866 0.004915 0.005667 0.000165 -0.001549 -0.002064 -0.002807 0.019466 0.023752 -0.000016 -0.000260 -0.000022 -0.000023 -0.000129 -0.000129 -0.000129 -0.000102 -0.000129 -0.000102</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cr N C Cl N C C H C N C Cl N C C H C N N C C Cl Cl N N C C C C H H N N C C Cl Cl N N C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">24.4411 7.0735 5.9115 17.0111 6.8452 6.1119 6.0759 0.8103 6.0384 7.0731 5.9113 17.0114 6.8453 6.1120 6.0757 0.8103 6.0387 7.0626 7.0729 5.9089 5.9115 17.0118 17.0111 6.8464 6.8454 6.1137 6.1119 6.0738 6.0759 0.8107 0.8103 7.0737 7.0627 5.9114 5.9089 17.0114 17.0122 6.8450 6.8462 6.1120 6.1138 6.0758 6.0737 0.8103 0.8107 0.8235 0.8234 0.8036 0.8036 0.8036 0.8038 0.8036 0.8038</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">24.0000 7.0000 6.0000 17.0000 7.0000 6.0000 6.0000 1.0000 6.0000 7.0000 6.0000 17.0000 7.0000 6.0000 6.0000 1.0000 6.0000 7.0000 7.0000 6.0000 6.0000 17.0000 17.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 7.0000 7.0000 6.0000 6.0000 17.0000 17.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.4411 -0.0735 0.0885 -0.0111 0.1548 -0.1119 -0.0759 0.1897 -0.0384 -0.0731 0.0887 -0.0114 0.1547 -0.1120 -0.0757 0.1897 -0.0387 -0.0626 -0.0729 0.0911 0.0885 -0.0118 -0.0111 0.1536 0.1546 -0.1137 -0.1119 -0.0738 -0.0759 0.1893 0.1897 -0.0737 -0.0627 0.0886 0.0911 -0.0114 -0.0122 0.1550 0.1538 -0.1120 -0.1138 -0.0758 -0.0737 0.1897 0.1893 0.1765 0.1766 0.1964 0.1964 0.1964 0.1962 0.1964 0.1962</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">6.4160 2.8819 4.0875 1.3434 3.2587 3.8350 3.9664 0.9650 3.7301 2.8822 4.0869 1.3423 3.2589 3.8351 3.9662 0.9650 3.7302 2.8784 2.8820 4.0861 4.0873 1.3436 1.3434 3.2626 3.2591 3.8358 3.8353 3.9675 3.9664 0.9650 0.9650 2.8818 2.8785 4.0871 4.0858 1.3423 1.3426 3.2586 3.2627 3.8351 3.8358 3.9663 3.9674 0.9650 0.9650 0.9735 0.9735 0.9621 0.9621 0.9621 0.9623 0.9621 0.9622</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">4.7889 2.8799 4.0869 1.3434 3.2585 3.8350 3.9657 0.9650 3.7262 2.8803 4.0863 1.3423 3.2587 3.8350 3.9656 0.9650 3.7264 2.8771 2.8801 4.0853 4.0867 1.3436 1.3433 3.2624 3.2589 3.8357 3.8352 3.9666 3.9658 0.9650 0.9650 2.8798 2.8771 4.0865 4.0849 1.3423 1.3425 3.2584 3.2624 3.8351 3.8357 3.9656 3.9664 0.9650 0.9650 0.9735 0.9735 0.9621 0.9621 0.9621 0.9623 0.9621 0.9622</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">1.6271 0.0019 0.0006 0.0000 0.0002 0.0001 0.0006 0.0000 0.0039 0.0019 0.0006 0.0000 0.0002 0.0001 0.0006 0.0000 0.0039 0.0013 0.0019 0.0008 0.0006 0.0001 0.0000 0.0003 0.0002 0.0001 0.0001 0.0009 0.0006 0.0000 0.0000 0.0019 0.0013 0.0006 0.0008 0.0000 0.0000 0.0002 0.0003 0.0001 0.0001 0.0006 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="74">0.5532 0.1087 0.5533 0.1088 0.5505 0.5533 0.1075 0.1086 0.5528 0.5502 0.1086 0.1076 1.3454 0.9913 0.1213 1.1196 1.3304 1.2063 0.8857 1.5230 0.9460 0.9257 0.8896 0.8857 0.9628 1.3454 0.9913 0.1214 1.1187 1.3307 1.2062 0.8857 1.5228 0.9460 0.9257 0.8856 0.8899 0.9627 1.3495 0.9858 0.1227 1.3452 0.9916 0.1213 1.1195 1.3314 1.1195 1.3305 1.2099 1.2063 1.5209 0.9462 1.5230 0.9460 0.9253 0.9257 1.3455 0.9912 0.1214 1.3498 0.9857 0.1228 1.1187 1.3307 1.1187 1.3316 1.2063 1.2099 1.5228 0.9460 1.5208 0.9462 0.9257 0.9253</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="74">0 1 0 3 0 9 0 11 0 17 0 18 0 21 0 22 0 31 0 32 0 35 0 36 1 2 1 4 1 6 2 3 2 5 4 6 4 8 5 6 5 47 6 7 8 23 8 24 8 45 9 10 9 12 9 14 10 11 10 13 12 14 12 16 13 14 13 48 14 15 16 37 16 38 16 46 17 19 17 23 17 27 18 20 18 24 18 28 19 21 19 25 20 22 20 26 23 27 24 28 25 27 25 50 26 28 26 51 27 29 28 30 31 33 31 37 31 41 32 34 32 38 32 42 33 35 33 39 34 36 34 40 37 41 38 42 39 41 39 49 40 42 40 52 41 43 42 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5232.417121057239</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.000199594 0.000336396 0.000136802 -0.008267371 0.007073296 -0.001194075 -0.007360845 0.002407158 -0.004953687</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.005097405</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.012956574</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">687.13</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-5232.41712106</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.35190748</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.03000424</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-5232.03237680</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03283678</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.35190748</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.38474426</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-5232.03237680</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5232.03143259</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00103729</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.05296549</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01767487</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02160091</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.09327856</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5232.03143259</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.09327856</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-5232.12471115</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.29240991</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
