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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="-1.871289"
                        y3="-3.216824"
                        z3="0.539613">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a76"
                        x3="-3.524357"
                        y3="-3.485898"
                        z3="1.138395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a77"
                        x3="-3.197573"
                        y3="-2.293505"
                        z3="-0.141545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a78"
                        x3="-2.355891"
                        y3="0.866936"
                        z3="-3.116365">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a79"
                        x3="-1.784567"
                        y3="1.726427"
                        z3="-2.729436">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a80"
                        x3="-1.711486"
                        y3="-0.026131"
                        z3="-3.071729">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a81"
                        x3="-2.598287"
                        y3="1.071468"
                        z3="-4.167664">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a82"
                        x3="-1.035996"
                        y3="-2.349424"
                        z3="-2.12723">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a74" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a78" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a62" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a62 a82" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a71" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
               </bondArray>
               <formula concise="C36H39ClNiO3P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">636.477322</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C30H34O3P2.C6H5.ClH.Ni/c1-21-13-7-9-15-23(21)34(24-16-10-8-14-22(24)2)25-17-11-12-18-26(25)35-29(5)19-27(3)31-28(4,33-29)20-30(35,6)32-27;1-2-4-6-5-3-1;;/h7-18H,19-20H2,1-6H3;1-5H;1H;/q;;;+1/p-1/rC36H39ClNiO3P2/c1-26-16-10-12-20-29(26)42(30-21-13-11-17-27(30)2)31-22-14-15-23-32(31)43(38(42,37)28-18-8-7-9-19-28)35(5)24-33(3)39-34(4,41-35)25-36(43,6)40-33/h7-23H,24-25H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:74,78,53,58,43,39,24,34,21,31,13,10,23,33,19,29,12,8,48,3,20,30,18,28,9,7,51,4,1,2,57,52,47,17,38;70,66,68,64,65,63;82;62/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)(23,24)(27,28)(29,30)(32,33);(2,3)(4,5);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:82nCCCCHHC3C3C3C3HC3C3HHHP4C3C3C3C3HC3C3HHHC3C3C3C3HC3C3HHHP4CHHHCHHHOCHHCOCHHHOCHHHNiC3C3C3C3HC3HC3HHHCHHHCHHHCl/rB:;s2;s3;s3;s3;;s7;s7;s8;s8;s9;s10s12;s10;s12;s13;s9;s17;s18;s18;s19;s19;s20;s21s23;s21;s23;s24;s17;s28;s28;s29;s29;s30;s31s33;s31;s33;s34;s1s2s7;s2;s39;s39;s39;s1;s43;s43;s43;s1s4;s1;s48;s48;s48;s2s51;s51;s53;s53;s53;s4s51;s4;s58;s58;s58;s17s38;s62;s63;s63;s64;s64;s65;s65;s66s68;s66;s68;s70;s20;s74;s74;s74;s30;s78;s78;s78;s62;/rC:2.1915,1.0667,-1.506;2.506,.796,1.2161;3.5533,-.2553,.852;4.1749,.0872,-.5042;4.3505,-.2141,1.6099;3.1271,-1.2638,.8412;.0084,2.1256,.3011;.4457,3.392,.7182;-1.3715,1.9273,.1069;-.4565,4.4451,.8521;1.4965,3.5458,.9571;-2.269,2.992,.2204;-1.8097,4.257,.5755;-.0937,5.4245,1.1713;-3.3347,2.8193,.0512;-2.5115,5.089,.6629;-1.9155,.1964,-.1224;-2.2354,-.3486,1.6115;-2.0152,.5318,2.6812;-2.6005,-1.6889,1.8755;-2.1414,.1103,4.0014;-1.7372,1.5686,2.4885;-2.731,-2.0843,3.2129;-2.5001,-1.2075,4.2682;-1.9628,.8149,4.816;-3.0168,-3.1178,3.4247;-2.6045,-1.5546,5.2985;-3.5452,.3273,-.9326;-4.7242,.1292,-.2052;-3.6029,.6377,-2.3082;-5.9676,.2264,-.8241;-4.6703,-.1091,.8594;-4.863,.7328,-2.9071;-6.0342,.5277,-2.1814;-6.879,.0648,-.2452;-4.9229,.9685,-3.9725;-7.0026,.6032,-2.6811;1.0877,.6503,-.018;2.0031,.6606,2.6392;1.2529,1.4304,2.8711;1.5495,-.3307,2.7824;2.8464,.7731,3.3366;1.4154,.9561,-2.8022;2.0916,1.1432,-3.6497;.98,-.0485,-2.9094;.6035,1.6978,-2.8251;3.2039,.0741,-1.5363;2.8517,2.428,-1.3127;3.4523,2.6492,-2.2083;2.1066,3.2253,-1.1978;3.8075,2.3678,-.1137;3.1086,2.0843,1.0916;4.5507,3.6621,.1218;5.217,3.5398,.9855;5.1495,3.9135,-.7631;3.8423,4.4772,.3238;4.7567,1.3717,-.3878;5.2614,-.873,-.9206;6.0694,-.8645,-.1774;4.8455,-1.8851,-1;5.6611,-.5606,-1.8942;-.1319,-1.0505,-.6029;1.2107,-2.3229,-.2373;1.1388,-2.8202,1.0732;2.1339,-2.9032,-1.1123;1.984,-3.8459,1.5068;.4211,-2.3976,1.7874;2.9844,-3.9217,-.682;2.1955,-2.5492,-2.1432;2.9195,-4.3936,.6312;1.9113,-4.2145,2.5337;3.7027,-4.359,-1.3813;3.5878,-5.1908,.9649;-2.8181,-2.7164,.7971;-1.8713,-3.2168,.5396;-3.5244,-3.4859,1.1384;-3.1976,-2.2935,-.1415;-2.3559,.8669,-3.1164;-1.7846,1.7264,-2.7294;-1.7115,-.0261,-3.0717;-2.5983,1.0715,-4.1677;-1.036,-2.3494,-2.1272;/R:/0/N:74,78,53,58,43,39,70,66,68,24,34,21,31,13,10,23,33,64,65,19,29,12,8,48,3,20,30,63,18,28,9,7,51,4,1,2,82,62,57,52,47,17,38/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(24,25)(26,27)(29,30)(33,34)(35,36)(40,41)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,38.4,42.4,43.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=NiPhClPAdDPi1_25_solv.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=36GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=NiPhClPAdDPi1_25</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp sp scrf(</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=31,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=200,8=3,13=1,38=6,53=31/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NiPhClPAdDPi1_25_solv</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">12 12 12 12 1 1 12 12 12 12 1 12 12 1 1 1 31 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 31 12 1 1 1 12 1 1 1 16 12 1 1 12 16 12 1 1 1 16 12 1 1 1 58 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 35</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 25.4800000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">82</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1067301877</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">1,4-Dioxane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.209900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.023222</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1064799 0.0681997 0.0600119</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1725 1725 1725 1725 1725 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-4271.60995449011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4271.83029449129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220340001175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51138111344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.681086622154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51082176390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000559349541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51189451654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001072752644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51302012516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001125608616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306632729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046202133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306794017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001612872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306838612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306851825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306857444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306859079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306859615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306859747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306859793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4272.51306859789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4272.51306860</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.259377697156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.506748618712e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.047535152231e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4831838208 LenX=  4825207030 LenY=  4821907358</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71782.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-07-22T18:22:32.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="172">-31.31968 -31.31296 -31.29023 -19.27102 -19.26498 -19.26179 -10.39883 -10.39279 -10.36578 -10.36374 -10.32257 -10.31805 -10.30955 -10.30954 -10.30885 -10.30880 -10.30858 -10.30846 -10.30803 -10.30493 -10.29877 -10.29765 -10.29573 -10.29450 -10.29242 -10.29066 -10.29033 -10.29028 -10.28924 -10.28238 -10.28128 -10.27958 -10.27724 -10.27281 -10.27098 -10.26905 -10.26841 -10.26807 -10.26739 -10.26549 -10.26215 -10.25965 -9.48448 -7.22754 -7.22432 -7.22364 -6.69287 -6.69201 -4.84001 -4.83912 -4.83902 -4.83880 -4.83655 -4.83516 -4.09431 -2.69261 -2.68449 -2.64610 -1.21247 -1.15494 -1.11419 -0.98311 -0.96936 -0.96471 -0.94270 -0.93087 -0.90493 -0.88978 -0.87673 -0.87398 -0.86698 -0.85451 -0.85047 -0.84795 -0.84386 -0.82196 -0.82098 -0.81088 -0.80532 -0.79931 -0.78596 -0.78017 -0.76633 -0.75673 -0.72019 -0.71466 -0.70968 -0.70490 -0.69332 -0.69172 -0.68318 -0.67822 -0.67196 -0.66255 -0.65353 -0.62297 -0.61492 -0.60123 -0.60071 -0.58949 -0.58634 -0.58114 -0.57299 -0.56332 -0.56103 -0.55859 -0.55819 -0.55373 -0.53784 -0.53745 -0.53195 -0.52723 -0.52449 -0.51750 -0.51613 -0.51449 -0.51243 -0.51023 -0.50291 -0.50201 -0.49841 -0.49539 -0.49064 -0.49023 -0.48923 -0.48824 -0.48073 -0.47983 -0.47520 -0.46986 -0.46829 -0.46671 -0.46453 -0.46253 -0.46080 -0.45475 -0.45408 -0.45108 -0.44802 -0.44645 -0.44321 -0.43636 -0.43351 -0.43171 -0.42779 -0.42490 -0.42261 -0.41866 -0.41126 -0.40967 -0.40307 -0.40008 -0.39284 -0.38386 -0.37654 -0.37075 -0.35822 -0.35611 -0.35278 -0.34867 -0.34201 -0.34032 -0.33668 -0.33072 -0.32965 -0.32461 -0.32286 -0.31294 -0.30848 -0.29668 -0.28888 -0.27701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1422">0.00933 0.01585 0.02105 0.03052 0.04874 0.05480 0.05701 0.07184 0.07828 0.08757 0.10385 0.10823 0.12053 0.12167 0.12243 0.12591 0.13240 0.13721 0.14010 0.14284 0.14647 0.14712 0.14978 0.15025 0.15574 0.16230 0.16361 0.16577 0.16869 0.17072 0.17306 0.17571 0.17865 0.17984 0.18170 0.18671 0.18848 0.19035 0.19291 0.19558 0.19675 0.20011 0.20146 0.20317 0.20339 0.20473 0.20758 0.21166 0.21325 0.21635 0.21705 0.22060 0.22200 0.22353 0.22961 0.23169 0.23280 0.23560 0.24071 0.24315 0.24728 0.24939 0.25216 0.25324 0.25755 0.25919 0.26218 0.26407 0.26723 0.26894 0.27025 0.27314 0.27541 0.27722 0.27908 0.28161 0.28298 0.28556 0.28982 0.29198 0.29427 0.29696 0.29862 0.30230 0.30287 0.30326 0.30838 0.30982 0.31247 0.31601 0.31904 0.32087 0.32234 0.32470 0.32838 0.33099 0.33436 0.33515 0.33910 0.34007 0.34259 0.34342 0.34825 0.35384 0.35516 0.35589 0.35972 0.36053 0.36354 0.36640 0.37003 0.37123 0.37182 0.37516 0.37748 0.37993 0.38368 0.38623 0.38806 0.38990 0.39157 0.39446 0.39793 0.39874 0.40612 0.40661 0.40895 0.41033 0.41128 0.41397 0.41662 0.42151 0.42206 0.42688 0.42753 0.43030 0.43210 0.43678 0.44078 0.44160 0.44360 0.44800 0.45175 0.45277 0.45594 0.45704 0.45906 0.46087 0.46243 0.46545 0.46657 0.46866 0.47107 0.47369 0.47584 0.47739 0.47993 0.48112 0.48327 0.48394 0.48782 0.48953 0.49236 0.49304 0.49394 0.49645 0.49814 0.50057 0.50327 0.50393 0.50691 0.51055 0.51273 0.51484 0.51665 0.51944 0.52150 0.52362 0.52388 0.52801 0.52879 0.53000 0.53104 0.53300 0.53323 0.53500 0.53760 0.54351 0.54520 0.54783 0.55031 0.55099 0.55199 0.55411 0.55698 0.55889 0.56388 0.56440 0.56656 0.57138 0.57306 0.57359 0.57602 0.57794 0.57903 0.58021 0.58321 0.58440 0.58691 0.58997 0.59102 0.59108 0.59610 0.60033 0.60111 0.60573 0.60628 0.60950 0.61305 0.61364 0.61627 0.61811 0.62275 0.62573 0.62794 0.63042 0.63206 0.63411 0.63779 0.63833 0.64312 0.64605 0.64949 0.65314 0.65860 0.66132 0.66309 0.66645 0.66936 0.67220 0.67686 0.68155 0.68431 0.68605 0.68870 0.69157 0.69448 0.69696 0.70258 0.70458 0.71026 0.71395 0.71752 0.71843 0.72311 0.72439 0.72694 0.73257 0.73904 0.74129 0.74310 0.74590 0.74922 0.75603 0.75823 0.76122 0.76189 0.76307 0.76567 0.76950 0.77204 0.77458 0.77520 0.78054 0.78630 0.78736 0.79160 0.79397 0.79778 0.79878 0.80098 0.80473 0.80555 0.80733 0.81201 0.81432 0.81706 0.81873 0.82433 0.82551 0.82971 0.83283 0.83805 0.84365 0.84570 0.85053 0.85119 0.85619 0.85865 0.86093 0.86482 0.86735 0.87096 0.87203 0.87354 0.87887 0.88175 0.88441 0.88722 0.88878 0.89771 0.89986 0.90069 0.90385 0.90680 0.91191 0.91616 0.91792 0.92074 0.92250 0.92676 0.93094 0.93165 0.93488 0.93570 0.93948 0.94353 0.94719 0.94844 0.95023 0.95761 0.96032 0.96109 0.96514 0.97081 0.97398 0.97622 0.97733 0.98039 0.98559 0.98827 0.98940 0.99448 0.99667 0.99923 1.00248 1.00390 1.01209 1.01415 1.01850 1.02045 1.02254 1.02495 1.03058 1.03081 1.03312 1.03718 1.04084 1.04188 1.04631 1.05377 1.05736 1.06080 1.06357 1.07157 1.07216 1.07352 1.07915 1.08871 1.09041 1.09272 1.09762 1.10071 1.10432 1.10549 1.10881 1.11755 1.12049 1.12445 1.12887 1.13629 1.14008 1.14263 1.14891 1.14967 1.15278 1.15923 1.16252 1.16551 1.17093 1.17462 1.17911 1.18388 1.18731 1.18926 1.19216 1.19736 1.20049 1.20408 1.20815 1.21357 1.21837 1.22259 1.22629 1.22880 1.23323 1.23473 1.24015 1.24322 1.24822 1.24943 1.25626 1.25712 1.26404 1.26966 1.27171 1.27261 1.27664 1.28251 1.28607 1.28796 1.29143 1.29667 1.29981 1.30378 1.30674 1.31286 1.31533 1.32144 1.32366 1.32741 1.33205 1.33473 1.34262 1.34544 1.34716 1.34786 1.35663 1.35883 1.35994 1.36210 1.36991 1.37094 1.37463 1.37507 1.38350 1.38564 1.38974 1.39175 1.39813 1.39948 1.40109 1.40343 1.40573 1.40676 1.41203 1.41616 1.41966 1.42539 1.42854 1.43193 1.43384 1.43899 1.44482 1.44937 1.45151 1.46161 1.46498 1.46741 1.47057 1.47231 1.47807 1.48119 1.48620 1.48783 1.49151 1.49373 1.49815 1.50410 1.51129 1.51403 1.52131 1.52241 1.52409 1.52618 1.53100 1.53399 1.53645 1.54336 1.54859 1.55714 1.56193 1.56276 1.56571 1.56929 1.57415 1.57799 1.58629 1.58663 1.59082 1.59296 1.59856 1.60446 1.60742 1.61289 1.61395 1.61602 1.62083 1.62595 1.63036 1.63145 1.63470 1.64057 1.64315 1.64628 1.65016 1.65433 1.65704 1.66192 1.66364 1.66853 1.66943 1.67358 1.67597 1.67912 1.68198 1.68530 1.68841 1.69275 1.69766 1.69919 1.69994 1.70471 1.70915 1.71247 1.71574 1.71742 1.72000 1.72224 1.72413 1.72710 1.72758 1.73195 1.73552 1.74152 1.74480 1.74619 1.74966 1.75417 1.75660 1.76005 1.76089 1.76313 1.76735 1.77157 1.77595 1.77873 1.78413 1.78527 1.78597 1.79168 1.79290 1.79596 1.79874 1.80111 1.80487 1.80812 1.80884 1.81628 1.81822 1.82383 1.82696 1.83269 1.83554 1.83738 1.84411 1.84440 1.84665 1.84898 1.85296 1.85765 1.86136 1.86492 1.86674 1.87164 1.87531 1.88097 1.88428 1.88489 1.88922 1.89554 1.89736 1.90279 1.90567 1.90669 1.91321 1.91525 1.92340 1.92722 1.93345 1.93701 1.94013 1.94524 1.95147 1.95433 1.96252 1.97221 1.97483 1.97859 1.98031 1.98244 1.99265 1.99708 2.00359 2.00853 2.01140 2.01575 2.01777 2.02657 2.02956 2.03386 2.03868 2.04057 2.04683 2.05401 2.05798 2.06509 2.06610 2.07193 2.07279 2.07560 2.08378 2.08801 2.08957 2.09359 2.09877 2.10285 2.10587 2.10741 2.11346 2.11579 2.12034 2.12611 2.13347 2.13734 2.14103 2.14670 2.14982 2.15476 2.15646 2.16206 2.16411 2.16532 2.17212 2.17555 2.17998 2.18093 2.18514 2.18804 2.19080 2.19593 2.19800 2.19995 2.20213 2.20556 2.20709 2.21326 2.21663 2.22053 2.22240 2.22401 2.22878 2.23402 2.23910 2.24258 2.24390 2.24457 2.25094 2.25350 2.25705 2.26199 2.26712 2.26966 2.27216 2.27428 2.28175 2.28531 2.29075 2.29385 2.29753 2.30207 2.30452 2.30645 2.30891 2.31268 2.32057 2.32236 2.32379 2.33179 2.33510 2.33863 2.34461 2.34693 2.35391 2.35510 2.36109 2.36428 2.36717 2.37094 2.37278 2.37964 2.38649 2.38912 2.39052 2.39488 2.40287 2.40413 2.40583 2.41634 2.42028 2.42263 2.43075 2.43302 2.43599 2.43834 2.44618 2.44936 2.45363 2.46225 2.46591 2.46729 2.47597 2.48015 2.48179 2.48876 2.49098 2.49471 2.50428 2.50710 2.50958 2.51395 2.51552 2.52448 2.52616 2.52931 2.53435 2.54104 2.54346 2.54647 2.54873 2.55979 2.56139 2.56582 2.56758 2.57171 2.57366 2.57506 2.57985 2.58293 2.58494 2.59825 2.60162 2.60849 2.61159 2.61459 2.62071 2.62226 2.62323 2.62367 2.63075 2.63409 2.63851 2.64385 2.64733 2.64853 2.65271 2.65410 2.65934 2.66286 2.66437 2.67159 2.67238 2.67605 2.67899 2.67936 2.68537 2.68946 2.69310 2.69382 2.69796 2.70090 2.70455 2.70930 2.71377 2.71881 2.72056 2.72598 2.72604 2.73167 2.73479 2.73490 2.74153 2.74209 2.74413 2.74723 2.75046 2.75247 2.75328 2.75829 2.76257 2.76508 2.76881 2.77181 2.77397 2.77937 2.78145 2.78678 2.78760 2.78795 2.79303 2.79626 2.79870 2.80254 2.80610 2.80837 2.81222 2.81620 2.81853 2.82135 2.82348 2.82672 2.82956 2.83222 2.83607 2.83831 2.84140 2.84380 2.84611 2.84769 2.85246 2.85773 2.85864 2.86175 2.86345 2.86872 2.87319 2.87645 2.87919 2.88264 2.88394 2.88636 2.89038 2.89184 2.89266 2.89727 2.90011 2.90101 2.90597 2.90865 2.91037 2.91305 2.91410 2.91989 2.92276 2.92970 2.93362 2.93942 2.94357 2.94617 2.94774 2.95207 2.95443 2.95797 2.96345 2.96870 2.97071 2.97636 2.97917 2.98312 2.98540 2.99221 2.99725 2.99947 3.00098 3.00239 3.01015 3.01193 3.01273 3.01600 3.02549 3.02676 3.02908 3.03047 3.03302 3.03687 3.04144 3.04389 3.05145 3.05388 3.05997 3.06610 3.07124 3.07273 3.07625 3.08248 3.09066 3.09543 3.09967 3.10484 3.10573 3.11189 3.11706 3.12180 3.13329 3.13789 3.13959 3.14181 3.15078 3.15256 3.15900 3.16414 3.17143 3.17489 3.18072 3.18107 3.18677 3.19364 3.19512 3.19982 3.20631 3.21022 3.21037 3.21630 3.22195 3.22366 3.22853 3.22976 3.23555 3.23692 3.23795 3.24214 3.24855 3.25110 3.25788 3.25906 3.25932 3.26565 3.26685 3.26970 3.27344 3.27659 3.28032 3.28613 3.29046 3.29130 3.29642 3.29913 3.30226 3.30594 3.31162 3.31482 3.31906 3.32099 3.32299 3.32618 3.33060 3.33372 3.33554 3.33972 3.34174 3.34411 3.34937 3.35318 3.35647 3.35897 3.36509 3.36790 3.37393 3.37452 3.37764 3.38199 3.38231 3.38914 3.39069 3.39363 3.39718 3.39813 3.39908 3.40364 3.40634 3.41156 3.41437 3.41707 3.42049 3.42325 3.42884 3.43109 3.43436 3.43514 3.43754 3.43950 3.44308 3.44480 3.44756 3.44867 3.45433 3.45463 3.45521 3.46135 3.46688 3.46728 3.46879 3.46994 3.47351 3.47692 3.47782 3.48181 3.48539 3.48977 3.49644 3.49859 3.50270 3.50385 3.51100 3.51237 3.51729 3.51861 3.52577 3.52783 3.53053 3.53474 3.53897 3.53973 3.54496 3.54596 3.54843 3.55128 3.55308 3.55645 3.56156 3.56360 3.56631 3.57045 3.57574 3.58031 3.58532 3.58746 3.59415 3.59578 3.59853 3.60313 3.60777 3.60920 3.61124 3.61322 3.61946 3.62229 3.62560 3.63093 3.63329 3.63945 3.64112 3.64336 3.64612 3.65066 3.65680 3.65785 3.66008 3.66091 3.67040 3.67320 3.67781 3.68296 3.68520 3.68933 3.69261 3.69501 3.70220 3.70601 3.70830 3.70917 3.71622 3.72181 3.72544 3.73332 3.73356 3.74092 3.74219 3.74710 3.75524 3.75832 3.76290 3.76735 3.77276 3.77778 3.78394 3.78892 3.79506 3.80173 3.80441 3.80786 3.81318 3.81731 3.82223 3.82833 3.83140 3.83838 3.83935 3.84376 3.84750 3.85248 3.85666 3.86080 3.86193 3.86768 3.86831 3.87011 3.87990 3.88742 3.89072 3.89771 3.90321 3.91015 3.92323 3.93117 3.93649 3.95596 3.95820 3.97340 3.97969 3.98396 3.98610 3.99301 3.99500 4.00289 4.00670 4.01437 4.01713 4.02600 4.03130 4.03331 4.04034 4.04797 4.05025 4.05773 4.07120 4.07716 4.08095 4.08786 4.09035 4.10109 4.10709 4.12141 4.13084 4.13885 4.14406 4.15208 4.15379 4.15660 4.15999 4.17038 4.17943 4.18516 4.19067 4.19180 4.19393 4.20348 4.20656 4.21183 4.21612 4.22009 4.22314 4.23091 4.23541 4.24036 4.24455 4.24833 4.24949 4.25693 4.26678 4.27355 4.27589 4.28658 4.28863 4.28976 4.29251 4.29492 4.29898 4.30127 4.30513 4.30955 4.31264 4.31452 4.31791 4.31877 4.32115 4.32389 4.32734 4.33110 4.33843 4.34263 4.34715 4.34906 4.36116 4.36418 4.36789 4.38005 4.38952 4.39240 4.39821 4.40391 4.40610 4.41350 4.41360 4.42779 4.42993 4.43403 4.43808 4.44615 4.44975 4.45776 4.46742 4.47125 4.47444 4.48245 4.48993 4.50242 4.50580 4.51724 4.52786 4.53276 4.53649 4.53719 4.54448 4.55293 4.57128 4.58401 4.58985 4.59900 4.60504 4.61386 4.62658 4.64516 4.65656 4.66261 4.67247 4.67480 4.68477 4.69336 4.70137 4.70451 4.71105 4.72040 4.72445 4.73505 4.74344 4.75106 4.75600 4.76046 4.76443 4.78019 4.79383 4.80199 4.80486 4.81711 4.81965 4.83930 4.84351 4.85229 4.87619 4.87747 4.88077 4.88961 4.89454 4.90099 4.90663 4.91345 4.92384 4.93810 4.95677 4.96574 4.97788 4.98441 5.00663 5.00902 5.02224 5.03293 5.04739 5.05362 5.06095 5.07484 5.08952 5.10888 5.11141 5.14335 5.17524 5.19447 5.20549 5.21014 5.21630 5.22477 5.23608 5.25994 5.26595 5.26645 5.27081 5.28141 5.30018 5.30216 5.30620 5.31825 5.32586 5.33849 5.38485 5.40192 5.43677 5.44523 5.45461 5.47440 5.49679 5.51003 5.54501 5.55740 5.56584 5.58465 5.60233 5.60500 5.61713 5.62773 5.63359 5.65708 5.66901 5.67984 5.68328 5.71227 5.73106 5.74917 5.75352 5.76549 5.80993 5.84692 5.89306 5.89682 5.94555 5.98220 6.01701 6.10564 6.12380 6.20739 6.25544 6.31487 6.32803 6.37900 6.39436 6.45554 6.45816 6.83328 6.85416 6.92876 6.96599 7.00981 7.03022 7.09058 7.14455 7.18491 7.48249 7.49406 7.52700 7.55548 7.64913 7.66206 8.04448 8.07631 8.10575 8.14370 8.21368 8.29919 11.02199 11.12026 11.20260 16.04993 16.44701 22.24107 22.29344 22.40014 22.45455 22.50747 22.53496 22.57388 22.59871 22.60866 22.65425 22.72685 22.73336 22.74194 22.74575 22.76200 22.77712 22.79450 22.80798 22.81303 22.84714 22.86994 22.89150 22.93031 22.93522 22.95571 22.97405 22.98507 22.99809 23.01078 23.01711 23.04936 23.20889 23.24330 23.39036 23.44131 23.46242 25.76703 44.72844 44.76491 44.89786</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="82">C C C C H H C C C C H C C H H H P C C C C H C C H H H C C C C H C C H H H P C H H H C H H H O C H H C O C H H H O C H H H Ni C C C C H C H C H H H C H H H C H H H Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="82">0.438174 0.441171 -0.388061 0.366574 0.115341 0.158499 -0.175702 -0.283657 -0.057491 -0.142877 0.202014 -0.134667 -0.142053 0.144215 0.173973 0.146295 0.529672 0.078176 -0.169215 -0.096361 -0.198116 0.170117 -0.193642 -0.116778 0.137124 0.134551 0.141089 -0.033797 -0.091045 -0.005009 -0.195933 0.169655 -0.220322 -0.093663 0.139057 0.128694 0.140685 0.188496 -0.386596 0.145069 0.152537 0.141454 -0.435360 0.141697 0.161833 0.133589 -0.338962 -0.391806 0.121318 0.156910 0.302913 -0.366044 -0.376779 0.139629 0.138387 0.126109 -0.319619 -0.370681 0.128647 0.137080 0.129035 -0.300919 0.332239 -0.313030 -0.251236 -0.179809 0.187932 -0.154246 0.130381 -0.137840 0.119689 0.129430 0.126085 -0.351494 0.175226 0.137585 0.153235 -0.390153 0.133259 0.152399 0.130794 -0.505071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4086 8.7805 4.3965</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9202</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-263.9569 -277.9464 -272.9573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1808 -3.3720 -16.6053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6633 -6.3262 -1.3371 -3.1808 -3.3720 -16.6053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.5027 75.9593 40.9355 23.1196 -21.0377 -23.1542 -19.0149 -0.8225 60.0507 22.8852</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14184.2004 -7676.3241 -5012.2628 -112.0829 166.3246 -24.6091 138.2640 -83.8568 6.6366 -3664.7172 -3216.9141 -2240.9362 -38.0604 -162.2798 -17.5724</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODE009</scalar>
                           <formula concise="C 36.0 H 39.0 Cl 1.0 Ni 1.0 O 3.0 P 2.0" formalCharge="0">
                              <atomArray count="36.0 39.0 1.0 1.0 3.0 2.0" elementType="C H Cl Ni O P"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">QHB17144</scalar>
                           <scalar dataType="xsd:date">2024-07-22T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">NiPhClPAdDPi1_25_solv</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-4272.5130686</scalar>
                           <scalar dataType="xsd:string">RMSD=3.720e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.5541982,3.45451,1.729701</scalar>
                           <scalar dataType="xsd:string">Quadrupole=5.697456,-4.7033815,-0.9940744,-2.3648835,-2.5069975,-12.3456562</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C36H39Cl1Ni1O3P2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.1915314424</scalar>
                           <scalar dataType="xsd:string">1.0666788277</scalar>
                           <scalar dataType="xsd:string">-1.5060142164</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.5059535365</scalar>
                           <scalar dataType="xsd:string">0.7960201003</scalar>
                           <scalar dataType="xsd:string">1.216064169</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5532755802</scalar>
                           <scalar dataType="xsd:string">-0.2553010749</scalar>
                           <scalar dataType="xsd:string">0.8520070301</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.1748948396</scalar>
                           <scalar dataType="xsd:string">0.0871573328</scalar>
                           <scalar dataType="xsd:string">-0.5041527903</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
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                           <scalar dataType="xsd:string">4.350506463</scalar>
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                           <scalar dataType="xsd:string">1.6099242804</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.1270635629</scalar>
                           <scalar dataType="xsd:string">-1.263849374</scalar>
                           <scalar dataType="xsd:string">0.8412421672</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
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                           <scalar dataType="xsd:string">0.0084353169</scalar>
                           <scalar dataType="xsd:string">2.1255846853</scalar>
                           <scalar dataType="xsd:string">0.301087923</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.4457500727</scalar>
                           <scalar dataType="xsd:string">3.3919585783</scalar>
                           <scalar dataType="xsd:string">0.7182323465</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">-1.3714759879</scalar>
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                           <scalar dataType="xsd:string">0.1069186637</scalar>
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                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
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                           <scalar dataType="xsd:string">-0.4565078436</scalar>
                           <scalar dataType="xsd:string">4.4451450128</scalar>
                           <scalar dataType="xsd:string">0.8520769475</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
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                           <scalar dataType="xsd:string">1.496537127</scalar>
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                           <scalar dataType="xsd:string">-2.2689879139</scalar>
                           <scalar dataType="xsd:string">2.9920058141</scalar>
                           <scalar dataType="xsd:string">0.2203983246</scalar>
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                           <scalar dataType="xsd:string">0.6628734296</scalar>
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                           <scalar dataType="xsd:string">-1.9154749842</scalar>
                           <scalar dataType="xsd:string">0.1964451766</scalar>
                           <scalar dataType="xsd:string">-0.1223854479</scalar>
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                           <scalar dataType="xsd:string">1.6114762087</scalar>
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                           <scalar dataType="xsd:string">-2.0151950379</scalar>
                           <scalar dataType="xsd:string">0.5317648206</scalar>
                           <scalar dataType="xsd:string">2.6812017564</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a20"/>
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                           <scalar dataType="xsd:string">-2.6005075526</scalar>
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                           <scalar dataType="xsd:string">1.8755258207</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
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                           <scalar dataType="xsd:string">-2.1413681742</scalar>
                           <scalar dataType="xsd:string">0.1102852007</scalar>
                           <scalar dataType="xsd:string">4.0013530568</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7372401584</scalar>
                           <scalar dataType="xsd:string">1.5686159845</scalar>
                           <scalar dataType="xsd:string">2.4884655647</scalar>
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                           <scalar dataType="xsd:string">-2.7310095382</scalar>
                           <scalar dataType="xsd:string">-2.0843300834</scalar>
                           <scalar dataType="xsd:string">3.2129440501</scalar>
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                           <atom elementType="C" id="a24"/>
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                           <scalar dataType="xsd:string">-2.5001239384</scalar>
                           <scalar dataType="xsd:string">-1.2075413522</scalar>
                           <scalar dataType="xsd:string">4.2681835962</scalar>
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                           <scalar dataType="xsd:string">-1.9627919286</scalar>
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                           <scalar dataType="xsd:string">4.8160304077</scalar>
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