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                        id="a74"
                        x3="75.57419"
                        y3="42.51406"
                        z3="85.90134">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a75"
                        x3="75.07111"
                        y3="41.09127"
                        z3="83.69912">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a76"
                        x3="75.07307"
                        y3="40.30407"
                        z3="83.06342">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="K"
                        id="a77"
                        x3="72.44197"
                        y3="41.79299"
                        z3="83.54204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a40" order="S"/>
                  <bond atomRefs2="a77 a59" order="S"/>
                  <bond atomRefs2="a77 a75" order="S"/>
               </bondArray>
               <formula concise="C13H37MgO22P3K"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">664.4504830000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H4O2.2C2H3O2.3C2H6O.CH3O7P2.K.Mg.O3P.3H2O/c3*1-2(3)4;3*1-2-3;1-7-10(5,6)8-9(2,3)4;;;1-4(2)3;;;/h3H,1H3;2*1H3;3*3H,2H2,1H3;1H3;;;;3*1H2/q;;-1;;;;-3;+1;+4;-1;;;/rC7H22KMgO16P3.C2H4O2.C2H3O2.C2H6O.H2O/c1-5-18-8(19-6-2)21-28(17-4)24-9(11,12,20-7(3)10,22-26(13)14)23-27(15,16)25-28;2*1-2(3)4;1-2-3;/h18-19H,5-6,11-12H2,1-4H3;3H,1H3;1H3;3H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,26;10,11,12,13;17,18,19,20;55,53,59;63,61,67;71,69,75;35,38,41,44,37,40,36,43,33,32;77;49;39,42,45,34;1;4;7/E:;2*(3,4);;;;(2,3,4)(5,6);;;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;;;;2-1,3.1,4.1,5-1,6-1,9.4,10.4;;;1.1,2-1,3.1;;;/rA:77nOHHO3HHO3HHCC3O1O1HHHCC3OO1HHHCC3O1OHHHHP4P4PCOOOO1OO1OOO1O1HHHMg6HHHCHCHHHO3HCHCHHHOHCHCHHHO3HK3/rB:s1;s1;;s4;s4;;s7;s7;;s10;s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;s27;;;;;s32s35;s32;s33;s34;s32;s33;s34;s32s33;s33;s34;s35;s35;s35;s4s7s19s37s38s42;;;;s50;s53;s53;s55;s55;s55;s53;s59;s51;s61;s61;s63;s63;s63;s61;s67;s52;s69;s69;s71;s71;s71;s69;s75;s40s59s75;/rC:73.9659,40.3541,77.7234;73.3687,41.1629,77.6454;74.8397,40.6317,77.4079;72.0851,35.0801,80.6593;72.8138,35.1939,81.3073;72.5808,34.807,79.8297;70.3462,37.6523,79.7141;70.2754,38.4055,79.0813;70.1007,38.0064,80.5911;73.236,43.92,78.737;72.0353,43.3764,77.9327;72.2468,42.2834,77.2722;70.974,44.0187,77.9321;72.937,44.151,79.76;73.5762,44.8567,78.2772;74.0649,43.211,78.7792;74.476,35.992,76.7371;73.6374,35.7639,78.0079;72.9883,36.7573,78.463;73.6264,34.601,78.4987;75.299,36.69,76.891;73.8391,36.428,75.9578;74.8818,35.043,76.3748;70.087,38.199,76.084;70.3924,39.5477,76.7098;70.1358,39.7559,77.8956;70.9561,40.4481,75.926;70.225,38.096,75.008;69.0606,37.9228,76.3443;70.7448,37.4717,76.5773;71.2826,41.2474,76.4876;71.6682,38.0709,83.6077;74.578,37.523,82.8051;74.4604,39.7198,79.7812;71.401,35.463,83.912;71.0887,36.7687,84.4405;71.2786,37.8679,82.1394;73.9003,36.6756,81.6882;74.7634,41.1203,80.2793;71.1642,39.3228,84.2891;75.5011,36.7501,83.7156;73.0623,39.1871,80.0637;73.2505,37.9436,83.8362;75.0777,38.8823,82.2901;75.5638,38.8553,79.2507;71.457,34.777,84.757;72.3674,35.4644,83.4038;70.6262,35.137,83.2115;72.36,37.289,80.4629;71.2675,44.0377,86.9047;78.451,40.3328,80.8073;76.7706,40.5811,84.8086;71.7191,44.2651,85.939;70.9457,44.11,85.1792;72.2038,45.7108,85.9051;72.9766,45.8831,86.6648;72.6258,45.9538,84.924;71.374,46.3984,86.1074;72.7511,43.3349,85.629;73.4602,43.408,86.2854;78.406,41.166,80.106;79.3332,41.7394,80.2555;78.3652,40.6303,78.6739;77.4719,40.0129,78.5321;78.347,41.4623,77.9583;79.2506,40.0145,78.4627;77.348,42.0607,80.4015;76.4788,41.587,80.3411;75.683,40.604,84.877;75.3672,39.5684,85.0653;75.3191,41.4616,86.0854;74.2507,41.3875,86.3159;75.8783,41.1285,86.9682;75.5742,42.5141,85.9013;75.0711,41.0913,83.6991;75.0731,40.3041,83.0634;72.442,41.793,83.542;/R:/0/N:55,71,17,35,53,69,18,77,49,20,4,7,39,45,41,44,36,59,75,19,40,42,38,37,43,34,33,32;24,25,27,26;10,11,12,13;63,61,67;1/E:(1,2)(5,6)(11,12)(13,14)(15,16)(18,19);;(3,4);;/CRV:7.3,8.3,9.6,10.1,11.3,12.3,13.1,14.1,15.1,16.1,18.3,19.3,27.4,28.4;2.3,4.1;2.3,3.1,4.1;;</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="3">/opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-154089.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=PROT-TS1_ener_opt_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=(Noeige</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,8=5,10=4,11=1,18=20,26=6,38=1,40=2/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=1212,11=2,25=1,30=1,70=2103,71=2,72=1,74=-5,75=-7,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</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">7/10=1,25=1,30=1,90=-1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,8=5,10=4,11=1,18=20,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=1212,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1,90=-1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,8=5,11=1,18=20,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="77">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="77">16 1 1 16 1 1 16 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 1 24 1 1 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 39</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="77">15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 23.9850450 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 38.9637079</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="77">0 1 1 0 1 1 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="77">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 2 4 4 5 6 7 7 8 9 10 10 10 11 11 12 17 17 17 18 18 24 24 24 25 25 27 32 32 32 32 33 33 33 33 34 34 34 35 35 35 37 38 39 40 42 53 53 53 55 55 55 59 59 61 61 61 63 63 63 67 69 69 69 71 71 71 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 12 5 6 38 20 8 9 26 37 11 15 16 12 13 31 18 22 23 19 20 25 29 30 26 27 31 36 37 40 43 38 41 43 44 39 42 45 36 47 48 49 49 68 77 49 54 55 59 56 57 58 60 77 62 63 67 64 65 66 68 70 71 75 72 73 74 76 77</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.0084 0.9696 1.6289 0.9819 1.0042 1.8764 1.7051 0.9863 0.9771 1.8024 1.9504 1.5441 1.0975 1.0916 1.2945 1.2405 1.6182 1.5397 1.0969 1.0938 1.2709 1.2622 1.5179 1.0943 1.0977 1.231 1.3201 1.03 1.6508 1.5325 1.5118 1.6038 1.5572 1.5094 1.7327 1.5371 1.517 1.5225 1.4988 1.4428 1.0919 1.0942 2.0773 2.0616 1.7788 2.8797 2.0628 1.0953 1.5252 1.4235 1.0973 1.0953 1.0964 0.969 2.6131 1.1004 1.5295 1.4168 1.0951 1.0976 1.099 0.9917 1.099 1.5258 1.4139 1.0955 1.0969 1.0985 1.0118 2.7257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 5 4 8 7 11 11 11 14 14 15 10 10 12 2 2 11 18 18 18 21 21 22 17 17 19 6 25 25 25 28 28 29 24 24 26 8 25 12 36 36 36 37 37 40 38 38 38 41 41 43 39 39 42 36 36 36 46 46 47 32 9 9 32 5 5 33 34 32 34 32 37 37 38 50 50 50 54 54 55 53 53 53 56 56 57 53 53 60 51 51 51 62 62 63 61 61 61 64 64 65 61 52 52 52 70 70 71 69 69 69 72 72 73 69 69 76 40 40 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 4 5 7 9 10 10 10 10 10 10 11 11 11 12 12 12 17 17 17 17 17 17 18 18 18 20 24 24 24 24 24 24 25 25 25 26 27 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 37 37 37 38 38 38 39 40 42 43 49 49 49 53 53 53 53 53 53 55 55 55 55 55 55 59 59 59 61 61 61 61 61 61 63 63 63 63 63 63 67 69 69 69 69 69 69 71 71 71 71 71 71 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 6 38 9 37 14 15 16 15 16 16 12 13 13 11 31 31 21 22 23 22 23 23 19 20 20 18 28 29 30 29 30 30 26 27 27 25 31 27 37 40 43 40 43 43 41 43 44 43 44 44 42 45 45 46 47 48 47 48 48 35 32 49 49 33 49 49 68 77 49 33 38 42 42 54 55 59 55 59 59 56 57 58 57 58 58 60 77 77 62 63 67 63 67 67 64 65 66 65 66 66 68 70 71 75 71 75 75 72 73 74 73 74 74 76 77 77 59 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">106.1989 102.1452 130.9391 106.3274 122.3501 110.4875 108.8575 112.4569 107.2849 108.0395 109.5804 115.8497 118.8959 125.2214 125.2003 94.65 133.6815 112.9264 109.2098 110.2979 106.5118 108.8001 108.9646 117.2524 117.5253 125.2049 101.3908 117.7469 108.351 106.434 109.2562 107.7786 106.7329 120.3629 116.5612 123.0661 119.3986 109.9308 161.822 106.8325 107.9874 102.2273 117.1801 112.1349 109.295 114.8442 103.0294 112.4828 103.5242 117.1377 103.5204 116.4608 120.1074 122.6731 107.2594 111.1591 110.5383 108.4326 110.1949 109.2178 116.9427 154.7786 72.1503 132.6697 145.8234 71.441 126.1257 116.5067 116.4533 132.1062 133.6586 89.5519 94.4193 97.7255 107.0069 110.4318 110.9163 110.0716 105.5653 112.5921 110.9309 110.6466 110.477 108.2971 107.8685 108.5267 109.4952 118.2779 132.2234 106.0299 109.6199 112.293 109.4014 105.7732 113.3643 109.9058 110.208 110.7782 109.2298 108.4444 108.2264 109.8839 106.1233 107.4241 112.7564 108.9931 110.0654 111.2746 111.1787 110.1914 110.516 107.8952 109.0581 107.9032 104.7399 123.6525 99.5526 110.5768 101.0816 89.5295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 4 7 39 1 4 7 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">2 6 8 68 2 6 8 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">12 20 26 67 12 20 26 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">7 1 17 52 7 1 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.6362</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.2291</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4708</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5622</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.6527</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.5795</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8182</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">193.3528</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">3 3 6 5 4 4 9 8 7 7 14 14 15 15 16 16 10 10 13 13 2 11 21 21 22 22 23 23 17 19 28 28 29 29 30 30 24 27 24 26 25 37 40 43 36 36 40 40 43 43 36 37 43 36 37 40 41 41 43 43 44 44 38 41 44 42 45 39 45 46 47 48 9 9 32 32 5 5 33 33 34 32 32 34 34 50 50 50 54 54 54 59 59 59 50 50 54 54 55 55 53 53 60 60 51 51 51 62 62 62 67 67 67 51 62 63 52 52 52 70 70 70 75 75 75 52 52 70 70 71 71 69 69 76 76</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 4 4 5 5 7 7 9 9 10 10 10 10 10 10 11 11 11 11 12 12 17 17 17 17 17 17 18 18 24 24 24 24 24 24 25 25 25 25 27 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 37 37 37 37 38 38 38 38 39 40 40 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 59 59 59 59 61 61 61 61 61 61 61 61 61 61 61 61 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 75 75 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">12 12 5 20 38 38 26 9 37 37 11 11 11 11 11 11 12 12 12 12 31 31 18 18 18 18 18 18 20 20 25 25 25 25 25 25 26 26 27 27 31 36 36 36 37 37 37 37 37 37 40 40 40 43 43 43 38 38 38 38 38 38 43 43 43 39 39 42 42 36 36 36 49 49 49 49 49 49 49 49 67 77 77 49 49 55 55 55 55 55 55 55 55 55 59 59 59 59 59 59 77 77 77 77 63 63 63 63 63 63 63 63 63 67 67 67 71 71 71 71 71 71 71 71 71 75 75 75 75 75 75 77 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">11 31 38 18 33 49 25 37 32 49 12 13 12 13 12 13 2 31 2 31 27 27 19 20 19 20 19 20 6 6 26 27 26 27 26 27 8 8 31 31 12 35 35 35 9 49 9 49 9 49 77 77 77 33 33 33 5 49 5 49 5 49 32 32 32 68 68 49 49 32 32 32 38 42 38 42 37 42 37 42 61 59 75 37 38 56 57 58 56 57 58 56 57 58 60 77 60 77 60 77 40 75 40 75 64 65 66 64 65 66 64 65 66 68 68 68 72 73 74 72 73 74 72 73 74 76 77 76 77 76 77 40 59 40 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-79.2142 126.4081 86.7948 -97.2809 138.423 10.6435 -179.6568 -124.2708 -179.2067 9.9205 -130.701 51.2779 111.7316 -66.2895 -9.8942 172.0847 25.4349 169.616 -156.686 -12.5049 -30.6356 178.0362 65.1606 -116.2768 -53.1439 125.4188 -172.8667 5.696 -178.9739 -0.5377 173.193 -7.9051 48.6444 -132.4537 -65.8181 113.0838 33.4746 -145.3534 -169.0889 9.7805 105.6885 50.1261 176.995 -67.8014 87.5525 -104.2978 -33.6477 134.502 -161.2282 6.9215 165.8576 -73.5474 55.395 109.1066 -4.9739 -136.6478 57.2963 169.2275 -54.5216 57.4096 -165.3445 -53.4133 -23.9724 -143.9204 93.3723 164.4955 -5.7927 -146.7062 23.3102 149.7258 31.3477 -90.1135 -171.6678 90.6182 13.6069 -84.1071 94.8384 -170.7626 -51.8166 42.5824 -5.7671 -141.1316 -47.4283 130.3144 40.1672 61.8083 -177.9722 -57.7625 179.7403 -60.0403 60.1695 -62.7777 57.4417 177.6515 -62.9611 116.4403 -178.5239 0.8775 61.3585 -119.2401 -91.1001 167.2325 88.1379 -13.5295 61.0815 -178.4842 -58.7395 176.9529 -62.6128 57.132 -65.2669 55.1674 174.9121 -61.2304 -176.44 63.6896 -170.2115 -50.6341 68.5316 -55.6392 63.9382 -176.8961 65.9215 -174.5011 -55.3354 79.9202 -167.666 -38.3625 74.0513 -159.2963 -46.8826 -58.5512 52.3369 56.4088 167.2969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">77</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      7 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</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>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1503 RedAO= T EigKep= 1.20D-05 NBF= 1503</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1503 1.00D-06 EigRej= -1.00D+00 NBFU= 1503</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 32 out of a maximum of 391</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">3.530822986e-12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000884 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000060 0.000009</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.415774e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 2 4 4 5 6 7 7 8 9 10 10 10 11 11 12 17 17 17 18 18 24 24 24 25 25 27 32 32 32 32 33 33 33 33 34 34 34 35 35 35 37 38 39 40 42 53 53 53 55 55 55 59 59 61 61 61 63 63 63 67 69 69 69 71 71 71 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 12 5 6 38 20 8 9 26 37 11 15 16 12 13 31 18 22 23 19 20 25 29 30 26 27 31 36 37 40 43 38 41 43 44 39 42 45 36 47 48 49 49 68 77 49 54 55 59 56 57 58 60 77 62 63 67 64 65 66 68 70 71 75 72 73 74 76 77</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.0038 0.9621 1.6199 0.9711 0.9965 1.9858 1.6973 0.9778 0.969 1.8135 1.9892 1.5339 1.0915 1.0858 1.2862 1.2422 1.6658 1.5328 1.0921 1.0881 1.2623 1.263 1.5084 1.0887 1.0924 1.2231 1.3216 1.012 1.6358 1.5195 1.5006 1.5895 1.5409 1.5066 1.7223 1.5195 1.5009 1.5059 1.486 1.4441 1.0869 1.0882 2.0718 2.041 1.7876 2.9073 2.0693 1.0898 1.5212 1.4238 1.0917 1.0898 1.0912 0.9612 2.6295 1.0939 1.524 1.4214 1.0895 1.0921 1.0935 0.9841 1.0933 1.5208 1.4142 1.0894 1.0916 1.0926 1.0029 2.7447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 5 4 8 7 11 11 11 14 14 15 10 10 12 2 2 11 18 18 18 21 21 22 17 17 19 6 25 25 25 28 28 29 24 24 26 8 25 12 36 36 36 37 37 40 38 38 38 41 41 43 39 39 42 36 36 36 46 46 47 32 9 9 32 5 5 33 34 32 34 32 37 37 38 50 50 50 54 54 55 53 53 53 56 56 57 53 53 60 51 51 51 62 62 63 61 61 61 64 64 65 61 52 52 52 70 70 71 69 69 69 72 72 73 69 69 76 40 40 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 4 5 7 9 10 10 10 10 10 10 11 11 11 12 12 12 17 17 17 17 17 17 18 18 18 20 24 24 24 24 24 24 25 25 25 26 27 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 37 37 37 38 38 38 39 40 42 43 49 49 49 53 53 53 53 53 53 55 55 55 55 55 55 59 59 59 61 61 61 61 61 61 63 63 63 63 63 63 67 69 69 69 69 69 69 71 71 71 71 71 71 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 6 38 9 37 14 15 16 15 16 16 12 13 13 11 31 31 21 22 23 22 23 23 19 20 20 18 28 29 30 29 30 30 26 27 27 25 31 27 37 40 43 40 43 43 41 43 44 43 44 44 42 45 45 46 47 48 47 48 48 35 32 49 49 33 49 49 68 77 49 33 38 42 42 54 55 59 55 59 59 56 57 58 57 58 58 60 77 77 62 63 67 63 67 67 64 65 66 65 66 66 68 70 71 75 71 75 75 72 73 74 73 74 74 76 77 77 59 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">107.2963 103.2274 125.8687 106.6481 120.1105 110.8332 108.5137 112.3573 107.2765 108.0225 109.7118 116.649 118.6774 124.6563 124.9598 92.5991 138.6087 113.8605 108.5079 110.2734 106.4484 108.8699 108.7058 117.6905 117.6138 124.6624 102.5143 117.7149 108.3475 106.453 109.243 107.773 106.7772 120.6636 116.613 122.706 118.6987 110.3332 161.6144 107.0491 107.5612 103.3662 117.3467 111.6851 108.8123 113.8563 104.0632 113.4974 103.6645 116.7897 102.8144 116.6191 119.5182 122.148 107.5417 110.984 110.1924 108.0554 110.3898 109.6351 117.0438 153.3675 72.7024 133.1507 142.4986 72.1073 129.3331 117.4969 116.2029 135.0242 134.1869 88.8154 95.4377 97.7892 107.0008 110.412 110.5902 110.1591 105.704 112.7208 110.9038 110.8097 110.2503 108.3954 107.9077 108.4818 110.0145 117.3301 132.6537 106.1553 110.0896 111.7254 109.5447 105.4232 113.5228 110.1918 110.4354 110.196 109.2669 108.4616 108.2376 110.8927 106.0475 107.4093 112.7315 109.1348 109.4457 111.8542 111.163 109.7111 110.7498 107.7995 109.3904 107.9251 104.624 122.4591 103.2861 111.1602 99.9145 90.9435</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 4 7 39 1 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">2 6 8 68 2 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">12 20 26 67 12 20 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">7 1 17 52 7 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.7982</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.5811</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5434</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0904</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.522</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5542</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1641</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">3 3 6 5 4 4 9 8 7 7 14 14 15 15 16 16 10 10 13 13 2 11 21 21 22 22 23 23 17 19 28 28 29 29 30 30 24 27 24 26 25 37 40 43 36 36 40 40 43 43 36 37 43 36 37 40 41 41 43 43 44 44 38 41 44 42 45 39 45 46 47 48 9 9 32 32 5 5 33 33 34 32 32 34 34 50 50 50 54 54 54 59 59 59 50 50 54 54 55 55 53 53 60 60 51 51 51 62 62 62 67 67 67 51 62 63 52 52 52 70 70 70 75 75 75 52 52 70 70 71 71 69 69 76</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 4 4 5 5 7 7 9 9 10 10 10 10 10 10 11 11 11 11 12 12 17 17 17 17 17 17 18 18 24 24 24 24 24 24 25 25 25 25 27 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 37 37 37 37 38 38 38 38 39 40 40 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 59 59 59 59 61 61 61 61 61 61 61 61 61 61 61 61 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 75 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 5 20 38 38 26 9 37 37 11 11 11 11 11 11 12 12 12 12 31 31 18 18 18 18 18 18 20 20 25 25 25 25 25 25 26 26 27 27 31 36 36 36 37 37 37 37 37 37 40 40 40 43 43 43 38 38 38 38 38 38 43 43 43 39 39 42 42 36 36 36 49 49 49 49 49 49 49 49 67 77 77 49 49 55 55 55 55 55 55 55 55 55 59 59 59 59 59 59 77 77 77 77 63 63 63 63 63 63 63 63 63 67 67 67 71 71 71 71 71 71 71 71 71 75 75 75 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">11 31 38 18 33 49 25 37 32 49 12 13 12 13 12 13 2 31 2 31 27 27 19 20 19 20 19 20 6 6 26 27 26 27 26 27 8 8 31 31 12 35 35 35 9 49 9 49 9 49 77 77 77 33 33 33 5 49 5 49 5 49 32 32 32 68 68 49 49 32 32 32 38 42 38 42 37 42 37 42 61 59 75 37 38 56 57 58 56 57 58 56 57 58 60 77 60 77 60 77 40 75 40 75 64 65 66 64 65 66 64 65 66 68 68 68 72 73 74 72 73 74 72 73 74 76 77 76 77 76 77 40 59 40</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">0.0678535 0.0547740 0.0460912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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7.44700 7.45420 7.47321 7.48319 7.49444 7.50108 7.51372 7.51595 7.53127 7.54525 7.56102 7.56770 7.58871 7.59828 7.63669 7.64087 7.64646 7.68021 7.68992 7.69936 7.70279 7.72492 7.77880 7.79299 7.81776 12.63382 14.26029 14.28089 14.29569 14.31192 14.37154 14.38012 14.42688 14.44340 14.45467 23.93079 23.97171 23.98166 24.01062 24.03209 24.03759 24.04449 24.05188 24.08350 24.10834 24.16033 24.19126 24.23232 50.02704 50.03760 50.06949 50.07644 50.08325 50.09702 50.09941 50.10619 50.10962 50.11225 50.13292 50.13986 50.14109 50.14415 50.15494 50.16282 50.17101 50.17508 50.18227 50.19964 50.20711 50.22011 94.10420 94.18181 94.24142 104.08432 163.85922 163.89522 163.92904 283.74662</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1061.2598 -554.1287 -1157.0451</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1664.9578</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5836818.8570 -864984.7140 -7545801.0012 -1596979.0268 -3018834.4872 -6310227.5936 -6873381.0400 -3573040.2976 -1735390.7541 -3271466.0197</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-3"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="73.845753"
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                                 z3="77.682998">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="73.262322"
                                 y3="41.215487"
                                 z3="77.608611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="74.698242"
                                 y3="40.625064"
                                 z3="77.29671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="72.028141"
                                 y3="35.059517"
                                 z3="80.604983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="72.730224"
                                 y3="35.09308"
                                 z3="81.275107">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="72.51356"
                                 y3="34.782774"
                                 z3="79.779821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="70.347786"
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                                 z3="79.701735">
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                           <atom elementType="H"
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                           </atom>
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                                 z3="80.569527">
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                           </atom>
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                                 z3="77.283828">
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                           </atom>
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                                 z3="77.853973">
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                              </property>
                           </atom>
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                           </atom>
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                                 x3="73.631601"
                                 y3="44.83837"
                                 z3="78.299644">
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                           </atom>
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                           </atom>
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                                 y3="36.771193"
                                 z3="78.482917">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="73.5006"
                                 y3="34.585494"
                                 z3="78.413194">
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                                 x3="75.29899"
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                                 z3="76.89099">
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                                 z3="76.382337">
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a25"
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                                 y3="39.556779"
                                 z3="76.695375">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="70.041199"
                                 y3="39.774044"
                                 z3="77.864526">
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                                 y3="40.46744"
                                 z3="75.915063">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="70.22497"
                                 y3="38.09603"
                                 z3="75.00799">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="69.081457"
                                 y3="37.876908"
                                 z3="76.349292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="70.778524"
                                 y3="37.511211"
                                 z3="76.576156">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="71.1821"
                                 y3="41.264297"
                                 z3="76.462439">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="P"
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                                 y3="38.060194"
                                 z3="83.595693">
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                                 z3="82.859913">
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                                 z3="79.700534">
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                           </atom>
                           <atom elementType="C"
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                                 x3="71.40101"
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                                 z3="83.91197">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="71.092263"
                                 y3="36.773301"
                                 z3="84.434739">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
                                 x3="71.276768"
                                 y3="37.842252"
                                 z3="82.140074">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="73.865877"
                                 y3="36.667699"
                                 z3="81.692635">
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                           <atom elementType="O"
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                                 z3="80.226632">
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                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="71.134438"
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                                 z3="84.264606">
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                           </atom>
                           <atom elementType="O"
                                 id="a41"
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                                 z3="83.800712">
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                                 id="a75"
                                 x3="75.067769"
                                 y3="41.003803"
                                 z3="83.667992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="75.090298"
                                 y3="40.184876"
                                 z3="83.089549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="K"
                                 id="a77"
                                 x3="72.44197"
                                 y3="41.79299"
                                 z3="83.54204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a32 a43" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a44" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a46" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a48" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a37 a49" order="S"/>
                           <bond atomRefs2="a38 a49" order="S"/>
                           <bond atomRefs2="a42 a49" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a51 a61" order="S"/>
                           <bond atomRefs2="a52 a69" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a67" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a75" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a77 a40" order="S"/>
                           <bond atomRefs2="a77 a59" order="S"/>
                           <bond atomRefs2="a77 a75" order="S"/>
                        </bondArray>
                        <formula concise="C13H37MgO22P3K"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">664.4504830000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C2H4O2.2C2H3O2.3C2H6O.CH3O7P2.K.Mg.O3P.3H2O/c3*1-2(3)4;3*1-2-3;1-7-10(5,6)8-9(2,3)4;;;1-4(2)3;;;/h3H,1H3;2*1H3;3*3H,2H2,1H3;1H3;;;;3*1H2/q;;-1;;;;-3;+1;+4;-1;;;/rC7H22KMgO16P3.C2H4O2.C2H3O2.C2H6O.H2O/c1-5-18-8(19-6-2)21-28(17-4)24-9(11,12,20-7(3)10,22-26(13)14)23-27(15,16)25-28;2*1-2(3)4;1-2-3;/h18-19H,5-6,11-12H2,1-4H3;3H,1H3;1H3;3H,2H2,1H3;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,26;10,11,12,13;17,18,19,20;55,53,59;63,61,67;71,69,75;35,38,41,44,37,40,36,43,33,32;77;49;39,42,45,34;1;4;7/E:;2*(3,4);;;;(2,3,4)(5,6);;;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;;;;2-1,3.1,4.1,5-1,6-1,9.4,10.4;;;1.1,2-1,3.1;;;/rA:77nOHHO3HHO3HHCC3O1O1HHHCC3OO1HHHCC3O1OHHHHP4P4PCOOOO1OO1OOO1O1HHHMg6HHHCHCHHHO3HCHCHHHOHCHCHHHO3HK3/rB:s1;s1;;s4;s4;;s7;s7;;s10;s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;s27;;;;;s32s35;s32;s33;s34;s32;s33;s34;s32s33;s33;s34;s35;s35;s35;s4s7s19s37s38s42;;;;s50;s53;s53;s55;s55;s55;s53;s59;s51;s61;s61;s63;s63;s63;s61;s67;s52;s69;s69;s71;s71;s71;s69;s75;s40s59s75;/rC:73.8458,40.402,77.683;73.2623,41.2155,77.6086;74.6982,40.6251,77.2967;72.0281,35.0595,80.605;72.7302,35.0931,81.2751;72.5136,34.7828,79.7798;70.3478,37.6955,79.7017;70.2336,38.4344,79.0717;70.0697,38.0251,80.5695;73.236,43.92,78.737;72.03,43.4647,77.9057;72.1476,42.345,77.2838;71.03,44.1998,77.854;72.937,44.151,79.76;73.6316,44.8384,78.2996;74.0176,43.1673,78.7774;74.476,35.992,76.7371;73.6119,35.7677,77.9831;73.0317,36.7712,78.4829;73.5006,34.5855,78.4132;75.299,36.69,76.891;73.8488,36.4215,75.953;74.879,35.0455,76.3823;70.087,38.199,76.084;70.3275,39.5568,76.6954;70.0412,39.774,77.8645;70.8828,40.4674,75.9151;70.225,38.096,75.008;69.0815,37.8769,76.3493;70.7785,37.5112,76.5762;71.1821,41.2643,76.4624;71.6542,38.0602,83.5957;74.5432,37.4113,82.8599;74.4324,39.7552,79.7005;71.401,35.463,83.912;71.0923,36.7733,84.4347;71.2768,37.8423,82.1401;73.8659,36.6677,81.6926;74.747,41.1252,80.2266;71.1344,39.2988,84.2646;75.2987,36.509,83.8007;73.0872,39.185,80.0649;73.2269,37.982,83.8127;75.2365,38.6963,82.4388;75.5269,38.9118,79.1536;71.457,34.777,84.757;72.366,35.4609,83.4119;70.6277,35.1446,83.2157;72.36,37.289,80.4629;71.2675,44.0377,86.9047;78.451,40.3328,80.8073;76.7706,40.5811,84.8086;71.7191,44.2651,85.939;70.9533,44.0981,85.1818;72.1882,45.7116,85.9001;72.9521,45.8939,86.6585;72.6069,45.9568,84.9243;71.3524,46.3851,86.0971;72.7611,43.3409,85.6435;73.464,43.4184,86.2946;78.406,41.166,80.106;79.3192,41.747,80.2646;78.3758,40.6442,78.6744;77.479,40.0477,78.5103;78.3909,41.4748,77.9654;79.2498,40.0153,78.4833;77.3368,42.052,80.4095;76.4687,41.5964,80.3248;75.683,40.604,84.877;75.3741,39.5845,85.1228;75.3189,41.5268,86.0296;74.2621,41.4438,86.2811;75.8951,41.2542,86.9157;75.5526,42.5652,85.7829;75.0678,41.0038,83.668;75.0903,40.1849,83.0895;72.442,41.793,83.542;/R:/0/N:55,71,17,35,53,69,18,77,49,20,4,7,39,45,41,44,36,59,75,19,40,42,38,37,43,34,33,32;24,25,27,26;10,11,12,13;63,61,67;1/E:(1,2)(5,6)(11,12)(13,14)(15,16)(18,19);;(3,4);;/CRV:7.3,8.3,9.6,10.1,11.3,12.3,13.1,14.1,15.1,16.1,18.3,19.3,27.4,28.4;2.3,4.1;2.3,3.1,4.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0667627 0.0546628 0.0455299</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= 7 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= 1441 1427 1428 1434 1441 MxSgAt= 77 MxSgA2= 77.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1503 RedAO= T EigKep= 1.28D-05 NBF= 1503</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1503 1.00D-06 EigRej= -1.00D+00 NBFU= 1503</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 7 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= 1450 1431 1447 1447 1450 MxSgAt= 77 MxSgA2= 77.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    77.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     78 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111101110110111011011101111110111111111101100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=000111111101111111011111110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   4.0000, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">37185 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       4.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 740000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 2.44D-13 1.00D-09 XBig12= 3.60D-01 5.08D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 2.44D-13 1.00D-09 XBig12= 1.84D-01 4.60D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 2.44D-13 1.00D-09 XBig12= 1.82D-03 2.63D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 2.44D-13 1.00D-09 XBig12= 1.61D-05 2.21D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 2.44D-13 1.00D-09 XBig12= 6.13D-08 1.05D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  5 Test12= 2.44D-13 1.00D-09 XBig12= 1.66D-10 6.02D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  6 Test12= 2.44D-13 1.00D-09 XBig12= 3.25D-13 4.12D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  7 Test12= 2.44D-13 1.00D-09 XBig12= 6.23D-16 2.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1201 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.290 -13.694 525.582 -7.224 10.695 500.312</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.17531756e+02 -2.18011002e+02 -4.55216581e+02</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="77">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="77">8 1 1 8 1 1 8 1 1 6 6 8 8 1 1 1 6 6 8 8 1 1 1 6 6 8 8 1 1 1 1 15 15 15 6 8 8 8 8 8 8 8 8 8 8 1 1 1 12 1 1 1 6 1 6 1 1 1 8 1 6 1 6 1 1 1 8 1 6 1 6 1 1 1 8 1 19</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893244 0.008531497 -0.004874642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002996652 -0.004682106 -0.000205934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006191284 -0.002561746 0.002219897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008552827 -0.001126850 -0.001654533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068144 -0.002318353 -0.003619217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860112 0.000517657 0.005482850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462338 0.007980376 0.001946610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338066 -0.004532579 0.003710614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595332 -0.002252965 -0.006098749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006583066 -0.002328489 -0.001343704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226956 0.006273836 0.003128471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357499 -0.002024060 -0.000533859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001579094 -0.003386332 0.000996352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003147179 0.002106371 -0.000724783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828387 0.006049071 -0.001748772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004445749 -0.008356009 -0.001454893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158079 0.002947961 0.000377933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651128 -0.001437436 0.002773399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311610 0.003129297 0.001219714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002706604 -0.002190278 0.004880085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002101203 -0.001317741 -0.009985553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055051 0.003500541 0.006395268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003229740 0.001087995 -0.000786415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103771 0.002367730 -0.001395091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346926 -0.004158700 -0.003379656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700822 0.000186137 -0.001826183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351565 0.002460532 -0.007931729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901210 0.001150713 0.003885674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002102528 0.007674602 -0.003580123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004758817 0.001338031 0.012582566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478402 0.007776834 0.008871891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520168 -0.013766611 -0.005375917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226920 -0.011099736 -0.005316351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005026535 0.003951564 -0.004633016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013752530 0.003371881 -0.002569907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003463030 0.000117575 -0.002390942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804775 -0.012400923 0.006118402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009902756 0.007910691 0.005465928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002685772 0.000037061 0.002126501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002356420 0.001647458 0.002400061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181051 0.000688478 0.002466928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000854344 0.001415467 -0.000214061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002478460 -0.000658700 -0.002335666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001439531 -0.000625910 0.003166767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404071 -0.002284872 -0.000640933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005765936 0.001121169 0.006807914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004880101 -0.001199033 -0.005314468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234454 -0.001686028 -0.000535402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756017 0.000010912 -0.001605420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870934 0.001971907 0.000274646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251465 -0.002668330 0.002077298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678562 0.001992061 0.001286154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776448 -0.003905040 0.000267325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002807008 0.004128696 0.000662684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700596 0.003341143 -0.001318184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000715273 0.001460537 0.001063757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003616935 -0.000088294 -0.000651466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705009 0.000838947 -0.002964272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605789 -0.003335819 0.000729517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880501 -0.005597116 -0.003887759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732485 0.004204370 0.003214960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013766611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003693587</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3998.70797230770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3998.70797230980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3998.70797231010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3998.70797230994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000162</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">-3998.70797231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.987689530419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.394173235919e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.773214696900e+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=  8589934592 LenX=  8584878892 LenY=  8582368252</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 cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1522972.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul 15 13:57:05 2025</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="77">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="77">O H H O H H O H H C C O O H H H C C O O H H H C C O O H H H H P P P C O O O O O O O O O O H H H Mg H H H C H C H H H O H C H C H H H O H C H C H H H O H K</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="77">-0.329445 0.292745 0.314077 -0.562604 0.231498 0.340672 -0.522854 0.320268 0.302382 -0.186438 0.489495 -0.802758 -0.623514 0.076084 0.093395 0.142801 -0.202769 0.625237 -0.751334 -0.651714 0.110022 0.073755 0.098543 -0.289572 0.474823 -0.565671 -0.452617 0.101101 0.116878 0.184466 0.462339 1.464497 1.439629 0.614678 -0.066848 -0.525869 -1.009678 -0.687801 -0.622879 -0.716856 -0.826681 -0.443939 -0.614739 -0.762056 -0.604501 0.123706 0.122848 0.121491 0.370485 0.089782 0.084869 0.088061 0.113871 0.071690 -0.309594 0.090200 0.098026 0.085015 -0.451675 0.264238 -0.049915 0.082520 -0.186117 0.122699 0.060616 0.059956 -0.550004 0.338808 0.159110 0.094894 -0.384056 0.091962 0.088565 0.084088 -0.600938 0.256721 0.821831</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="180">-19.09838 -19.09581 -19.06238 -19.05695 -19.05690 -19.05271 -19.03436 -19.03209 -19.02905 -19.02832 -19.01845 -19.00484 -19.00461 -19.00083 -18.99839 -18.99501 -18.99049 -18.98918 -18.98088 -18.97298 -18.96027 -18.95521 -13.09488 -10.44065 -10.44052 -10.44035 -10.25028 -10.20139 -10.19576 -10.18424 -10.14031 -10.13661 -10.13611 -10.12673 -10.11775 -10.10061 -10.08774 -10.08695 -10.08022 -6.55111 -6.52514 -6.51277 -4.71456 -4.71351 -4.71162 -4.69114 -4.68500 -4.68459 -4.67783 -4.67380 -4.67293 -2.95915 -1.70560 -1.70534 -1.70448 -1.27059 -1.04415 -1.00030 -0.98423 -0.97339 -0.96902 -0.95642 -0.95287 -0.94547 -0.93571 -0.93028 -0.92850 -0.92331 -0.91891 -0.89698 -0.88330 -0.87613 -0.86967 -0.85600 -0.85291 -0.84374 -0.82644 -0.81537 -0.71984 -0.69375 -0.68496 -0.66994 -0.64980 -0.64765 -0.63983 -0.63887 -0.63727 -0.62332 -0.59972 -0.55350 -0.54620 -0.54176 -0.51254 -0.48457 -0.48115 -0.47922 -0.45755 -0.44815 -0.44551 -0.43918 -0.43571 -0.43379 -0.43066 -0.42960 -0.42151 -0.41599 -0.40994 -0.40657 -0.39813 -0.38980 -0.38550 -0.38363 -0.38083 -0.37780 -0.37754 -0.37098 -0.36980 -0.36791 -0.36367 -0.36319 -0.35749 -0.35573 -0.35449 -0.35190 -0.34745 -0.34161 -0.34021 -0.33273 -0.33123 -0.33065 -0.32626 -0.32538 -0.32078 -0.31686 -0.31627 -0.31528 -0.31336 -0.30967 -0.30702 -0.30667 -0.30463 -0.29625 -0.29411 -0.29326 -0.29087 -0.29052 -0.28217 -0.26937 -0.26594 -0.25998 -0.25687 -0.25626 -0.25413 -0.25169 -0.24841 -0.24456 -0.24315 -0.23557 -0.22819 -0.22291 -0.22068 -0.21665 -0.21177 -0.20992 -0.20833 -0.20555 -0.20440 -0.20259 -0.19849 -0.19698 -0.19581 -0.19302 -0.19263 -0.18733 -0.18068 -0.17854 -0.17737 -0.16864 -0.16281 -0.14651</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1318">0.02264 0.03642 0.03725 0.03848 0.04732 0.05035 0.05332 0.05567 0.05663 0.05896 0.06289 0.06402 0.06507 0.06658 0.07078 0.07335 0.07579 0.07848 0.07918 0.08216 0.08643 0.08687 0.08959 0.09089 0.09311 0.09459 0.09651 0.09775 0.10104 0.10199 0.10539 0.10813 0.10948 0.11021 0.11293 0.11426 0.11650 0.11902 0.12169 0.12275 0.12398 0.12601 0.12663 0.12885 0.12971 0.13195 0.13472 0.13718 0.13749 0.13801 0.14027 0.14285 0.14500 0.14996 0.15198 0.15441 0.15515 0.15578 0.15694 0.16001 0.16051 0.16174 0.16275 0.16445 0.16591 0.16848 0.16941 0.17307 0.17519 0.17799 0.17924 0.17990 0.18161 0.18237 0.18549 0.18636 0.18831 0.18849 0.19259 0.19288 0.19408 0.19556 0.19763 0.19900 0.19985 0.20065 0.20217 0.20321 0.20410 0.20787 0.20828 0.20969 0.20998 0.21078 0.21243 0.21333 0.21412 0.21510 0.21869 0.22011 0.22024 0.22173 0.22376 0.22429 0.22487 0.22669 0.22751 0.22823 0.22987 0.23017 0.23105 0.23309 0.23564 0.23669 0.23931 0.24084 0.24181 0.24221 0.24297 0.24638 0.24846 0.24939 0.25015 0.25090 0.25460 0.25716 0.25820 0.25959 0.26118 0.26247 0.26440 0.26665 0.26753 0.26863 0.27071 0.27390 0.27459 0.27630 0.27927 0.28181 0.28368 0.28414 0.28533 0.28635 0.28843 0.29047 0.29412 0.29631 0.29689 0.29772 0.29967 0.30157 0.30341 0.30369 0.30714 0.30945 0.31055 0.31333 0.31654 0.31735 0.32109 0.32128 0.32303 0.32545 0.32760 0.32947 0.33043 0.33326 0.33378 0.33567 0.33669 0.33836 0.34295 0.34380 0.34445 0.34919 0.35017 0.35148 0.35197 0.35364 0.35470 0.35845 0.35914 0.35991 0.36302 0.36408 0.36651 0.36801 0.36898 0.37268 0.37548 0.37577 0.38024 0.38244 0.38380 0.38768 0.38996 0.39074 0.39139 0.39275 0.39441 0.39680 0.39763 0.39900 0.40078 0.40378 0.40615 0.40632 0.40675 0.40991 0.41098 0.41211 0.41403 0.41737 0.42069 0.42135 0.42216 0.42391 0.42459 0.42568 0.42719 0.42876 0.43134 0.43267 0.43502 0.43588 0.43704 0.44002 0.44109 0.44228 0.44653 0.44864 0.45004 0.45222 0.45293 0.45680 0.45830 0.45913 0.46186 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1.18526 1.18962 1.19398 1.19776 1.19914 1.20118 1.20208 1.20508 1.20896 1.21127 1.21581 1.21768 1.22194 1.22503 1.22691 1.23186 1.23383 1.23672 1.23768 1.24154 1.24642 1.24810 1.25165 1.25328 1.25455 1.25532 1.25795 1.25944 1.26433 1.26548 1.26868 1.27215 1.27488 1.27602 1.27636 1.28369 1.28483 1.28631 1.28865 1.29263 1.29611 1.29695 1.29979 1.30233 1.30581 1.30999 1.31391 1.31460 1.31704 1.31885 1.32714 1.32894 1.33215 1.33461 1.33588 1.33650 1.33942 1.34034 1.34394 1.34547 1.34912 1.35196 1.35655 1.36059 1.36345 1.36620 1.37008 1.37294 1.37443 1.37632 1.37738 1.38172 1.38358 1.38455 1.38625 1.39359 1.39393 1.39675 1.39715 1.40365 1.40733 1.40842 1.41273 1.41575 1.41855 1.42269 1.42473 1.42773 1.42966 1.43118 1.43586 1.43752 1.44193 1.44367 1.44870 1.45053 1.45277 1.45584 1.45890 1.46193 1.46602 1.47135 1.47350 1.47806 1.47943 1.48255 1.48557 1.48710 1.49146 1.49535 1.49606 1.49881 1.50046 1.50432 1.50802 1.51124 1.51846 1.52015 1.52485 1.52852 1.53074 1.53239 1.53667 1.53929 1.54067 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3.13936 3.16178 3.16572 3.18528 3.19875 3.20379 3.21216 3.22138 3.23081 3.23468 3.24430 3.25942 3.27981 3.28152 3.29011 3.29153 3.29281 3.30532 3.30725 3.31348 3.32201 3.32666 3.34199 3.35686 3.38550 3.40409 3.42328 3.42617 3.42803 3.43318 3.43633 3.44652 3.45185 3.46888 3.47909 3.48211 3.48473 3.48797 3.48954 3.49396 3.50314 3.50417 3.51917 3.52133 3.53434 3.54267 3.54629 3.56277 3.57255 3.57334 3.57828 3.58462 3.58616 3.58740 3.59685 3.59924 3.60110 3.61181 3.61271 3.61565 3.62045 3.62145 3.62378 3.62902 3.63149 3.64646 3.65184 3.66342 3.66586 3.67202 3.67421 3.67752 3.67998 3.68363 3.68666 3.68806 3.68967 3.69035 3.69413 3.69702 3.70058 3.70273 3.71159 3.71338 3.72988 3.73998 3.75179 3.75859 3.76512 3.77663 3.81258 3.83048 3.83872 3.84393 3.86676 3.88458 3.89358 3.89489 3.91174 3.93147 3.94065 3.94585 3.95145 3.96314 3.97794 3.98172 3.98625 4.00431 4.00813 4.01880 4.03052 4.03489 4.04184 4.04204 4.04463 4.05251 4.05491 4.05941 4.06478 4.06663 4.06886 4.07094 4.07563 4.07836 4.07927 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7.44833 7.45782 7.46790 7.47559 7.48805 7.49475 7.50516 7.51876 7.53152 7.53626 7.55156 7.55416 7.57546 7.59245 7.59365 7.64253 7.64988 7.65357 7.68319 7.69985 7.70634 7.70916 7.71759 7.77019 7.80090 7.82191 12.62390 14.26176 14.28274 14.30987 14.32379 14.38108 14.40200 14.43935 14.45217 14.47505 23.94151 23.98471 23.98902 24.02509 24.04955 24.05095 24.05673 24.06287 24.09472 24.11979 24.16611 24.19912 24.24193 50.03180 50.03713 50.06729 50.07313 50.08342 50.09352 50.10516 50.10829 50.11268 50.11502 50.13866 50.14253 50.14776 50.15000 50.15677 50.16555 50.17217 50.17780 50.18160 50.20407 50.20873 50.22582 94.09834 94.17437 94.23653 104.07878 163.88724 163.90565 163.94274 283.73698</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="77">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="77">O H H O H H O H H C C O O H H H C C O O H H H C C O O H H H H P P P C O O O O O O O O O O H H H Mg H H H C H C H H H O H C H C H H H O H C H C H H H O H K</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="77">-0.372799 0.304090 0.321771 -0.588906 0.246275 0.349592 -0.529096 0.314873 0.307907 -0.175710 0.492579 -0.823421 -0.636874 0.074456 0.094648 0.147076 -0.207835 0.649465 -0.749867 -0.666725 0.110226 0.076297 0.101717 -0.275933 0.442572 -0.553440 -0.441946 0.101926 0.121348 0.197442 0.457628 1.422467 1.479187 0.700307 -0.052419 -0.536004 -1.018671 -0.731653 -0.591767 -0.729184 -0.842265 -0.466425 -0.609829 -0.752335 -0.617940 0.124793 0.103018 0.120753 0.397816 0.089757 0.087862 0.085891 0.112096 0.074503 -0.315432 0.092647 0.099354 0.087687 -0.449982 0.260197 -0.050494 0.084846 -0.208334 0.130842 0.063928 0.063650 -0.545126 0.341126 0.181651 0.110781 -0.409458 0.096768 0.091091 0.088071 -0.598798 0.213444 0.832245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.17479660e+02 -2.17877184e+02 -4.55539559e+02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1061.1274 -553.7885 -1157.8660</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1665.3309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78504.6249 -21675.7479 -93393.2877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40769.5421 -85297.7859 -44409.2670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13980.0714 42848.8056 -28868.7342 -40769.5421 -85297.7859 -44409.2670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5834201.5997 -864288.9352 -7562043.2051 -1595145.9183 -3015823.1975 -6313115.7152 -6882519.9566 -3575000.4794 -1734555.7016 -3270791.6620</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-435467404.0928 -35097105.6234 -614661054.4630 -224129923.1513 -469374827.3526 -63574859.5105 -69018871.9803 -557455263.8145 -288918595.5221 -117964152.8964 -509584269.1104 -139340625.4850 -242062968.8914 -127710032.3835 -263409473.2989</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3998.7079723</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.814E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.839E-8</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10393.8404508,31857.0367701,-21463.1963193,-30311.1553238,-63416.8131864,-33017.201589</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H37K1Mg1O22P3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3139056 6.1459445 4.0032732</array>
               </module>
            </module>
            <molecule formalCharge="-3" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="73.84575319"
                        y3="40.40198481"
                        z3="77.68299836">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000039 -0.000000047 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000072 0.000000114 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000024 -0.000000015 -0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000077 -0.000000119 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000074 0.000000059 0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000004 0.000000019 -0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000038 -0.000000025 -0.000000008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000005 0.000000038 -0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000014 -0.000000004 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000004 0.000000114 0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000014 -0.000000068 -0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000009 -0.000000073 0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000003 -0.000000021 -0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000002 -0.000000015 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000026 -0.000000038 -0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000000 -0.000000028 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000033 0.000000031 0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000025 -0.000000009 0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000011 -0.000000024 -0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000001 0.000000007 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000026 0.000000008 0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000111 -0.000000236 -0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000000 -0.000000000 -0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000015 0.000000009 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000005 -0.000000001 0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000093 0.000000268 0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000007 0.000000005 0.000000071</array>
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                        y3="45.956762"
                        z3="84.924279">
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                     </property>
                  </atom>
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                        id="a58"
                        x3="71.352433"
                        y3="46.385097"
                        z3="86.097053">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a59"
                        x3="72.761136"
                        y3="43.340906"
                        z3="85.643541">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
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                        y3="43.41841"
                        z3="86.294618">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="78.40597"
                        y3="41.1660"
                        z3="80.1060">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
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                        x3="79.319164"
                        y3="41.746968"
                        z3="80.264608">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="78.375834"
                        y3="40.644209"
                        z3="78.674374">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="77.478972"
                        y3="40.047691"
                        z3="78.510319">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="78.390876"
                        y3="41.474803"
                        z3="77.965388">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        x3="79.249752"
                        y3="40.015306"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a67"
                        x3="77.33678"
                        y3="42.052008"
                        z3="80.40949">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a68"
                        x3="76.468655"
                        y3="41.596382"
                        z3="80.324844">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a69"
                        x3="75.6830"
                        y3="40.60402"
                        z3="84.87698">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="75.374101"
                        y3="39.584474"
                        z3="85.122792">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="75.318854"
                        y3="41.526804"
                        z3="86.029619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="74.262087"
                        y3="41.443841"
                        z3="86.281106">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="75.895109"
                        y3="41.254172"
                        z3="86.915671">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="75.552577"
                        y3="42.565218"
                        z3="85.782854">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a75"
                        x3="75.067769"
                        y3="41.003803"
                        z3="83.667992">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a76"
                        x3="75.090298"
                        y3="40.184876"
                        z3="83.089549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="K"
                        id="a77"
                        x3="72.44197"
                        y3="41.79299"
                        z3="83.54204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a40" order="S"/>
                  <bond atomRefs2="a77 a59" order="S"/>
                  <bond atomRefs2="a77 a75" order="S"/>
               </bondArray>
               <formula concise="C13H37MgO22P3K"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">664.4504830000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H4O2.2C2H3O2.3C2H6O.CH3O7P2.K.Mg.O3P.3H2O/c3*1-2(3)4;3*1-2-3;1-7-10(5,6)8-9(2,3)4;;;1-4(2)3;;;/h3H,1H3;2*1H3;3*3H,2H2,1H3;1H3;;;;3*1H2/q;;-1;;;;-3;+1;+4;-1;;;/rC7H22KMgO16P3.C2H4O2.C2H3O2.C2H6O.H2O/c1-5-18-8(19-6-2)21-28(17-4)24-9(11,12,20-7(3)10,22-26(13)14)23-27(15,16)25-28;2*1-2(3)4;1-2-3;/h18-19H,5-6,11-12H2,1-4H3;3H,1H3;1H3;3H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,26;10,11,12,13;17,18,19,20;55,53,59;63,61,67;71,69,75;35,38,41,44,37,40,36,43,33,32;77;49;39,42,45,34;1;4;7/E:;2*(3,4);;;;(2,3,4)(5,6);;;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;;;;2-1,3.1,4.1,5-1,6-1,9.4,10.4;;;1.1,2-1,3.1;;;/rA:77nOHHO3HHO3HHCC3O1O1HHHCC3OO1HHHCC3O1OHHHHP4P4PCOOOO1OO1OOO1O1HHHMg6HHHCHCHHHO3HCHCHHHOHCHCHHHO3HK3/rB:s1;s1;;s4;s4;;s7;s7;;s10;s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;s27;;;;;s32s35;s32;s33;s34;s32;s33;s34;s32s33;s33;s34;s35;s35;s35;s4s7s19s37s38s42;;;;s50;s53;s53;s55;s55;s55;s53;s59;s51;s61;s61;s63;s63;s63;s61;s67;s52;s69;s69;s71;s71;s71;s69;s75;s40s59s75;/rC:73.8458,40.402,77.683;73.2623,41.2155,77.6086;74.6982,40.6251,77.2967;72.0281,35.0595,80.605;72.7302,35.0931,81.2751;72.5136,34.7828,79.7798;70.3478,37.6955,79.7017;70.2336,38.4344,79.0717;70.0697,38.0251,80.5695;73.236,43.92,78.737;72.03,43.4647,77.9057;72.1476,42.345,77.2838;71.03,44.1998,77.854;72.937,44.151,79.76;73.6316,44.8384,78.2996;74.0176,43.1673,78.7774;74.476,35.992,76.7371;73.6119,35.7677,77.9831;73.0317,36.7712,78.4829;73.5006,34.5855,78.4132;75.299,36.69,76.891;73.8488,36.4215,75.953;74.879,35.0455,76.3823;70.087,38.199,76.084;70.3275,39.5568,76.6954;70.0412,39.774,77.8645;70.8828,40.4674,75.9151;70.225,38.096,75.008;69.0815,37.8769,76.3493;70.7785,37.5112,76.5762;71.1821,41.2643,76.4624;71.6542,38.0602,83.5957;74.5432,37.4113,82.8599;74.4324,39.7552,79.7005;71.401,35.463,83.912;71.0923,36.7733,84.4347;71.2768,37.8423,82.1401;73.8659,36.6677,81.6926;74.747,41.1252,80.2266;71.1344,39.2988,84.2646;75.2987,36.509,83.8007;73.0872,39.185,80.0649;73.2269,37.982,83.8127;75.2365,38.6963,82.4388;75.5269,38.9118,79.1536;71.457,34.777,84.757;72.366,35.4609,83.4119;70.6277,35.1446,83.2157;72.36,37.289,80.4629;71.2675,44.0377,86.9047;78.451,40.3328,80.8073;76.7706,40.5811,84.8086;71.7191,44.2651,85.939;70.9533,44.0981,85.1818;72.1882,45.7116,85.9001;72.9521,45.8939,86.6585;72.6069,45.9568,84.9243;71.3524,46.3851,86.0971;72.7611,43.3409,85.6435;73.464,43.4184,86.2946;78.406,41.166,80.106;79.3192,41.747,80.2646;78.3758,40.6442,78.6744;77.479,40.0477,78.5103;78.3909,41.4748,77.9654;79.2498,40.0153,78.4833;77.3368,42.052,80.4095;76.4687,41.5964,80.3248;75.683,40.604,84.877;75.3741,39.5845,85.1228;75.3189,41.5268,86.0296;74.2621,41.4438,86.2811;75.8951,41.2542,86.9157;75.5526,42.5652,85.7829;75.0678,41.0038,83.668;75.0903,40.1849,83.0895;72.442,41.793,83.542;/R:/0/N:55,71,17,35,53,69,18,77,49,20,4,7,39,45,41,44,36,59,75,19,40,42,38,37,43,34,33,32;24,25,27,26;10,11,12,13;63,61,67;1/E:(1,2)(5,6)(11,12)(13,14)(15,16)(18,19);;(3,4);;/CRV:7.3,8.3,9.6,10.1,11.3,12.3,13.1,14.1,15.1,16.1,18.3,19.3,27.4,28.4;2.3,4.1;2.3,3.1,4.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</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="77">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="77">16 1 1 16 1 1 16 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 1 24 1 1 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 39</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="77">15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 23.9850450 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 38.9637079</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="77">0 1 1 0 1 1 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="77">5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 10.8000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 22.4200000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "PROT-TS1_ener_opt_freq.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 2 4 4 5 6 7 7 8 9 10 10 10 11 11 12 17 17 17 18 18 24 24 24 25 25 27 32 32 32 32 33 33 33 33 34 34 34 35 35 35 37 38 39 40 42 53 53 53 55 55 55 59 59 61 61 61 63 63 63 67 69 69 69 71 71 71 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 12 5 6 38 20 8 9 26 37 11 15 16 12 13 31 18 22 23 19 20 25 29 30 26 27 31 36 37 40 43 38 41 43 44 39 42 45 36 47 48 49 49 68 77 49 54 55 59 56 57 58 60 77 62 63 67 64 65 66 68 70 71 75 72 73 74 76 77</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.0038 0.9621 1.6199 0.9711 0.9965 1.9858 1.6973 0.9778 0.969 1.8135 1.9892 1.5339 1.0915 1.0858 1.2862 1.2422 1.6658 1.5328 1.0921 1.0881 1.2623 1.263 1.5084 1.0887 1.0924 1.2231 1.3216 1.012 1.6358 1.5195 1.5006 1.5895 1.5409 1.5066 1.7223 1.5195 1.5009 1.5059 1.486 1.4441 1.0869 1.0882 2.0718 2.041 1.7876 2.9073 2.0693 1.0898 1.5212 1.4238 1.0917 1.0898 1.0912 0.9612 2.6295 1.0939 1.524 1.4214 1.0895 1.0921 1.0935 0.9841 1.0933 1.5208 1.4142 1.0894 1.0916 1.0926 1.0029 2.7447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 5 4 8 7 11 11 11 14 14 15 10 10 12 2 2 11 18 18 18 21 21 22 17 17 19 6 25 25 25 28 28 29 24 24 26 8 25 12 36 36 36 37 37 40 38 38 38 41 41 43 39 39 42 36 36 36 46 46 47 32 9 9 32 5 5 33 34 32 34 32 37 37 38 50 50 50 54 54 55 53 53 53 56 56 57 53 53 60 51 51 51 62 62 63 61 61 61 64 64 65 61 52 52 52 70 70 71 69 69 69 72 72 73 69 69 76 40 40 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 4 5 7 9 10 10 10 10 10 10 11 11 11 12 12 12 17 17 17 17 17 17 18 18 18 20 24 24 24 24 24 24 25 25 25 26 27 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 37 37 37 38 38 38 39 40 42 43 49 49 49 53 53 53 53 53 53 55 55 55 55 55 55 59 59 59 61 61 61 61 61 61 63 63 63 63 63 63 67 69 69 69 69 69 69 71 71 71 71 71 71 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 6 38 9 37 14 15 16 15 16 16 12 13 13 11 31 31 21 22 23 22 23 23 19 20 20 18 28 29 30 29 30 30 26 27 27 25 31 27 37 40 43 40 43 43 41 43 44 43 44 44 42 45 45 46 47 48 47 48 48 35 32 49 49 33 49 49 68 77 49 33 38 42 42 54 55 59 55 59 59 56 57 58 57 58 58 60 77 77 62 63 67 63 67 67 64 65 66 65 66 66 68 70 71 75 71 75 75 72 73 74 73 74 74 76 77 77 59 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">107.2963 103.2274 125.8687 106.6481 120.1105 110.8332 108.5137 112.3573 107.2765 108.0225 109.7118 116.649 118.6774 124.6563 124.9598 92.5991 138.6087 113.8605 108.5079 110.2734 106.4484 108.8699 108.7058 117.6905 117.6138 124.6624 102.5143 117.7149 108.3475 106.453 109.243 107.773 106.7772 120.6636 116.613 122.706 118.6987 110.3332 161.6144 107.0491 107.5612 103.3662 117.3467 111.6851 108.8123 113.8563 104.0632 113.4974 103.6645 116.7897 102.8144 116.6191 119.5182 122.148 107.5417 110.984 110.1924 108.0554 110.3898 109.6351 117.0438 153.3675 72.7024 133.1507 142.4986 72.1073 129.3331 117.4969 116.2029 135.0242 134.1869 88.8154 95.4377 97.7892 107.0008 110.412 110.5902 110.1591 105.704 112.7208 110.9038 110.8097 110.2503 108.3954 107.9077 108.4818 110.0145 117.3301 132.6537 106.1553 110.0896 111.7254 109.5447 105.4232 113.5228 110.1918 110.4354 110.196 109.2669 108.4616 108.2376 110.8927 106.0475 107.4093 112.7315 109.1348 109.4457 111.8542 111.163 109.7111 110.7498 107.7995 109.3904 107.9251 104.624 122.4591 103.2861 111.1602 99.9145 90.9435</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 4 7 39 1 4 7 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">2 6 8 68 2 6 8 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">12 20 26 67 12 20 26 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">7 1 17 52 7 1 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.7982</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.5811</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5434</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0904</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.522</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5542</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1641</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">192.4515</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">3 3 6 5 4 4 9 8 7 7 14 14 15 15 16 16 10 10 13 13 2 11 21 21 22 22 23 23 17 19 28 28 29 29 30 30 24 27 24 26 25 37 40 43 36 36 40 40 43 43 36 37 43 36 37 40 41 41 43 43 44 44 38 41 44 42 45 39 45 46 47 48 9 9 32 32 5 5 33 33 34 32 32 34 34 50 50 50 54 54 54 59 59 59 50 50 54 54 55 55 53 53 60 60 51 51 51 62 62 62 67 67 67 51 62 63 52 52 52 70 70 70 75 75 75 52 52 70 70 71 71 69 69 76 76</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 4 4 5 5 7 7 9 9 10 10 10 10 10 10 11 11 11 11 12 12 17 17 17 17 17 17 18 18 24 24 24 24 24 24 25 25 25 25 27 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 37 37 37 37 38 38 38 38 39 40 40 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 59 59 59 59 61 61 61 61 61 61 61 61 61 61 61 61 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 75 75 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">12 12 5 20 38 38 26 9 37 37 11 11 11 11 11 11 12 12 12 12 31 31 18 18 18 18 18 18 20 20 25 25 25 25 25 25 26 26 27 27 31 36 36 36 37 37 37 37 37 37 40 40 40 43 43 43 38 38 38 38 38 38 43 43 43 39 39 42 42 36 36 36 49 49 49 49 49 49 49 49 67 77 77 49 49 55 55 55 55 55 55 55 55 55 59 59 59 59 59 59 77 77 77 77 63 63 63 63 63 63 63 63 63 67 67 67 71 71 71 71 71 71 71 71 71 75 75 75 75 75 75 77 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">11 31 38 18 33 49 25 37 32 49 12 13 12 13 12 13 2 31 2 31 27 27 19 20 19 20 19 20 6 6 26 27 26 27 26 27 8 8 31 31 12 35 35 35 9 49 9 49 9 49 77 77 77 33 33 33 5 49 5 49 5 49 32 32 32 68 68 49 49 32 32 32 38 42 38 42 37 42 37 42 61 59 75 37 38 56 57 58 56 57 58 56 57 58 60 77 60 77 60 77 40 75 40 75 64 65 66 64 65 66 64 65 66 68 68 68 72 73 74 72 73 74 72 73 74 76 77 76 77 76 77 40 59 40 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-78.6193 120.4832 88.6678 -96.5586 142.6877 10.3629 -179.2468 -127.5731 176.2841 8.6069 -127.0758 54.3657 115.3741 -63.1844 -6.115 175.3265 17.1856 168.4647 -164.3519 -13.0728 -27.2455 175.9729 59.919 -122.0799 -58.412 119.589 -177.3712 0.6299 179.0094 -3.1426 171.4773 -9.9992 46.9743 -134.5022 -67.5471 110.9763 34.3183 -144.1128 -167.8308 10.6598 103.634 49.1356 176.0793 -68.9064 90.9025 -105.316 -30.0214 133.76 -156.6298 7.1516 164.3354 -75.0084 52.9912 100.2817 -14.4765 -145.6031 47.286 161.8307 -64.866 49.6788 -175.8573 -61.3126 -10.4773 -129.817 108.1104 158.9306 -6.4763 -146.2884 18.7038 150.3686 32.3746 -89.2616 -171.967 90.3205 15.5681 -82.1445 94.6173 -170.0559 -49.7974 45.5295 -5.5248 -139.9728 -45.0633 134.6884 45.1432 61.7003 -177.866 -57.7546 179.6666 -59.8997 60.2116 -62.5381 57.8956 178.0069 -62.9031 116.6843 -178.3754 1.2119 61.2373 -119.1754 -90.7173 168.27 88.7555 -12.2572 62.5571 -176.6313 -57.0988 178.9305 -60.2579 59.2745 -63.5334 57.2782 176.8107 -62.9875 -177.8621 62.2319 -168.751 -49.6143 69.4206 -54.2039 64.9327 -176.0324 67.0493 -173.814 -54.7791 78.8034 -164.6163 -38.9558 77.6245 -160.0291 -43.4488 -64.9642 46.713 52.2712 163.9484</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D2        D66       R3        D69       D1</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.29700   0.29572   0.29486   0.26779   0.23298</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D65       D64       D84       D63       D85</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 81.43 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000515 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000036 0.000005</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.803803e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 2 4 4 5 6 7 7 8 9 10 10 10 11 11 12 17 17 17 18 18 24 24 24 25 25 27 32 32 32 32 33 33 33 33 34 34 34 35 35 35 37 38 39 40 42 53 53 53 55 55 55 59 59 61 61 61 63 63 63 67 69 69 69 71 71 71 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 12 5 6 38 20 8 9 26 37 11 15 16 12 13 31 18 22 23 19 20 25 29 30 26 27 31 36 37 40 43 38 41 43 44 39 42 45 36 47 48 49 49 68 77 49 54 55 59 56 57 58 60 77 62 63 67 64 65 66 68 70 71 75 72 73 74 76 77</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.0038 0.9621 1.6199 0.9711 0.9965 1.9858 1.6973 0.9778 0.969 1.8135 1.9892 1.5339 1.0915 1.0858 1.2862 1.2422 1.6658 1.5328 1.0921 1.0881 1.2623 1.263 1.5084 1.0887 1.0924 1.2231 1.3216 1.012 1.6358 1.5195 1.5006 1.5895 1.5409 1.5066 1.7223 1.5195 1.5009 1.5059 1.486 1.4441 1.0869 1.0882 2.0718 2.041 1.7876 2.9073 2.0693 1.0898 1.5212 1.4238 1.0917 1.0898 1.0912 0.9612 2.6295 1.0939 1.524 1.4214 1.0895 1.0921 1.0935 0.9841 1.0933 1.5208 1.4142 1.0894 1.0916 1.0926 1.0029 2.7447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 5 4 8 7 11 11 11 14 14 15 10 10 12 2 2 11 18 18 18 21 21 22 17 17 19 6 25 25 25 28 28 29 24 24 26 8 25 12 36 36 36 37 37 40 38 38 38 41 41 43 39 39 42 36 36 36 46 46 47 32 9 9 32 5 5 33 34 32 34 32 37 37 38 50 50 50 54 54 55 53 53 53 56 56 57 53 53 60 51 51 51 62 62 63 61 61 61 64 64 65 61 52 52 52 70 70 71 69 69 69 72 72 73 69 69 76 40 40 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 4 5 7 9 10 10 10 10 10 10 11 11 11 12 12 12 17 17 17 17 17 17 18 18 18 20 24 24 24 24 24 24 25 25 25 26 27 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 37 37 37 38 38 38 39 40 42 43 49 49 49 53 53 53 53 53 53 55 55 55 55 55 55 59 59 59 61 61 61 61 61 61 63 63 63 63 63 63 67 69 69 69 69 69 69 71 71 71 71 71 71 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 6 38 9 37 14 15 16 15 16 16 12 13 13 11 31 31 21 22 23 22 23 23 19 20 20 18 28 29 30 29 30 30 26 27 27 25 31 27 37 40 43 40 43 43 41 43 44 43 44 44 42 45 45 46 47 48 47 48 48 35 32 49 49 33 49 49 68 77 49 33 38 42 42 54 55 59 55 59 59 56 57 58 57 58 58 60 77 77 62 63 67 63 67 67 64 65 66 65 66 66 68 70 71 75 71 75 75 72 73 74 73 74 74 76 77 77 59 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">107.2963 103.2274 125.8687 106.6481 120.1105 110.8332 108.5137 112.3573 107.2765 108.0225 109.7118 116.649 118.6774 124.6563 124.9598 92.5991 138.6087 113.8605 108.5079 110.2734 106.4484 108.8699 108.7058 117.6905 117.6138 124.6624 102.5143 117.7149 108.3475 106.453 109.243 107.773 106.7772 120.6636 116.613 122.706 118.6987 110.3332 161.6144 107.0491 107.5612 103.3662 117.3467 111.6851 108.8123 113.8563 104.0632 113.4974 103.6645 116.7897 102.8144 116.6191 119.5182 122.148 107.5417 110.984 110.1924 108.0554 110.3898 109.6351 117.0438 153.3675 72.7024 133.1507 142.4986 72.1073 129.3331 117.4969 116.2029 135.0242 134.1869 88.8154 95.4377 97.7892 107.0008 110.412 110.5902 110.1591 105.704 112.7208 110.9038 110.8097 110.2503 108.3954 107.9077 108.4818 110.0145 117.3301 132.6537 106.1553 110.0896 111.7254 109.5447 105.4232 113.5228 110.1918 110.4354 110.196 109.2669 108.4616 108.2376 110.8927 106.0475 107.4093 112.7315 109.1348 109.4457 111.8542 111.163 109.7111 110.7498 107.7995 109.3904 107.9251 104.624 122.4591 103.2861 111.1602 99.9145 90.9435</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 4 7 39 1 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">2 6 8 68 2 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">12 20 26 67 12 20 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">7 1 17 52 7 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.7982</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.5811</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5434</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0904</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.522</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5542</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1641</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">3 3 6 5 4 4 9 8 7 7 14 14 15 15 16 16 10 10 13 13 2 11 21 21 22 22 23 23 17 19 28 28 29 29 30 30 24 27 24 26 25 37 40 43 36 36 40 40 43 43 36 37 43 36 37 40 41 41 43 43 44 44 38 41 44 42 45 39 45 46 47 48 9 9 32 32 5 5 33 33 34 32 32 34 34 50 50 50 54 54 54 59 59 59 50 50 54 54 55 55 53 53 60 60 51 51 51 62 62 62 67 67 67 51 62 63 52 52 52 70 70 70 75 75 75 52 52 70 70 71 71 69 69 76</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 4 4 5 5 7 7 9 9 10 10 10 10 10 10 11 11 11 11 12 12 17 17 17 17 17 17 18 18 24 24 24 24 24 24 25 25 25 25 27 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 37 37 37 37 38 38 38 38 39 40 40 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 59 59 59 59 61 61 61 61 61 61 61 61 61 61 61 61 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 75 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 5 20 38 38 26 9 37 37 11 11 11 11 11 11 12 12 12 12 31 31 18 18 18 18 18 18 20 20 25 25 25 25 25 25 26 26 27 27 31 36 36 36 37 37 37 37 37 37 40 40 40 43 43 43 38 38 38 38 38 38 43 43 43 39 39 42 42 36 36 36 49 49 49 49 49 49 49 49 67 77 77 49 49 55 55 55 55 55 55 55 55 55 59 59 59 59 59 59 77 77 77 77 63 63 63 63 63 63 63 63 63 67 67 67 71 71 71 71 71 71 71 71 71 75 75 75 75 75 75 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">11 31 38 18 33 49 25 37 32 49 12 13 12 13 12 13 2 31 2 31 27 27 19 20 19 20 19 20 6 6 26 27 26 27 26 27 8 8 31 31 12 35 35 35 9 49 9 49 9 49 77 77 77 33 33 33 5 49 5 49 5 49 32 32 32 68 68 49 49 32 32 32 38 42 38 42 37 42 37 42 61 59 75 37 38 56 57 58 56 57 58 56 57 58 60 77 60 77 60 77 40 75 40 75 64 65 66 64 65 66 64 65 66 68 68 68 72 73 74 72 73 74 72 73 74 76 77 76 77 76 77 40 59 40</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311++G(2d,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">77</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">77</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">77</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      7 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">0.0667627 0.0546628 0.0455299</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1503 RedAO= T EigKep= 1.28D-05 NBF= 1503</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1503 1.00D-06 EigRej= -1.00D+00 NBFU= 1503</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 7 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= 1450 1431 1447 1447 1450 MxSgAt= 77 MxSgA2= 77.</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">-3998.70797231006</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3998.70797231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.987689518093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.394173235291e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.773214702942e+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=  8589934592 LenX=  8584878892 LenY=  8582368252</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 cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    77.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     78 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111101110110111011011101111110111111111101100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=000111111101111111011111110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   4.0000, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">37185 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       4.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 740000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  0 Test12= 2.44D-13 1.00D-09 XBig12= 2.55D+02 2.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  1 Test12= 2.44D-13 1.00D-09 XBig12= 4.52D+01 1.01D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  2 Test12= 2.44D-13 1.00D-09 XBig12= 6.51D-01 4.00D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  3 Test12= 2.44D-13 1.00D-09 XBig12= 7.01D-03 4.13D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  4 Test12= 2.44D-13 1.00D-09 XBig12= 2.81D-05 1.89D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  5 Test12= 2.44D-13 1.00D-09 XBig12= 7.37D-08 9.91D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">86 vectors produced by pass  6 Test12= 2.44D-13 1.00D-09 XBig12= 1.51D-10 6.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  7 Test12= 2.44D-13 1.00D-09 XBig12= 2.58D-13 3.86D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.44D-13 1.00D-09 XBig12= 5.25D-16 2.94D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1210 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      454.16 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">437.520 -3.720 476.269 -3.698 13.007 448.677</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.366 -12.493 521.385 -7.759 10.861 492.860</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT873360.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul 16 05:11:11 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="180">-19.09838 -19.09581 -19.06238 -19.05695 -19.05690 -19.05271 -19.03435 -19.03209 -19.02905 -19.02832 -19.01845 -19.00484 -19.00461 -19.00083 -18.99839 -18.99501 -18.99049 -18.98918 -18.98088 -18.97298 -18.96027 -18.95521 -13.09488 -10.44065 -10.44052 -10.44035 -10.25028 -10.20139 -10.19576 -10.18424 -10.14031 -10.13661 -10.13611 -10.12673 -10.11775 -10.10061 -10.08774 -10.08695 -10.08022 -6.55111 -6.52514 -6.51277 -4.71456 -4.71351 -4.71162 -4.69114 -4.68500 -4.68459 -4.67783 -4.67380 -4.67293 -2.95915 -1.70560 -1.70534 -1.70448 -1.27059 -1.04415 -1.00030 -0.98423 -0.97339 -0.96902 -0.95642 -0.95287 -0.94547 -0.93571 -0.93028 -0.92850 -0.92331 -0.91891 -0.89698 -0.88330 -0.87613 -0.86967 -0.85600 -0.85291 -0.84374 -0.82644 -0.81537 -0.71984 -0.69375 -0.68496 -0.66994 -0.64980 -0.64765 -0.63983 -0.63887 -0.63727 -0.62332 -0.59972 -0.55350 -0.54620 -0.54176 -0.51254 -0.48457 -0.48115 -0.47922 -0.45755 -0.44815 -0.44551 -0.43918 -0.43571 -0.43379 -0.43066 -0.42960 -0.42151 -0.41599 -0.40994 -0.40657 -0.39813 -0.38980 -0.38550 -0.38363 -0.38083 -0.37780 -0.37754 -0.37098 -0.36980 -0.36791 -0.36367 -0.36319 -0.35749 -0.35573 -0.35449 -0.35190 -0.34745 -0.34161 -0.34021 -0.33273 -0.33123 -0.33065 -0.32626 -0.32538 -0.32078 -0.31686 -0.31627 -0.31528 -0.31336 -0.30967 -0.30702 -0.30667 -0.30463 -0.29625 -0.29411 -0.29326 -0.29087 -0.29052 -0.28217 -0.26937 -0.26594 -0.25998 -0.25687 -0.25626 -0.25413 -0.25169 -0.24841 -0.24456 -0.24315 -0.23557 -0.22819 -0.22291 -0.22068 -0.21665 -0.21177 -0.20992 -0.20833 -0.20555 -0.20440 -0.20259 -0.19849 -0.19698 -0.19581 -0.19302 -0.19263 -0.18733 -0.18068 -0.17854 -0.17737 -0.16864 -0.16281 -0.14651</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1318">0.02264 0.03642 0.03725 0.03848 0.04732 0.05035 0.05332 0.05567 0.05663 0.05896 0.06289 0.06402 0.06507 0.06658 0.07078 0.07335 0.07579 0.07848 0.07918 0.08216 0.08643 0.08687 0.08959 0.09089 0.09311 0.09459 0.09651 0.09775 0.10104 0.10199 0.10539 0.10813 0.10948 0.11021 0.11293 0.11426 0.11650 0.11902 0.12169 0.12275 0.12398 0.12601 0.12663 0.12885 0.12971 0.13195 0.13472 0.13718 0.13749 0.13801 0.14027 0.14285 0.14500 0.14996 0.15198 0.15441 0.15515 0.15578 0.15694 0.16001 0.16051 0.16174 0.16275 0.16445 0.16591 0.16848 0.16941 0.17307 0.17519 0.17799 0.17924 0.17990 0.18161 0.18237 0.18549 0.18636 0.18831 0.18849 0.19259 0.19288 0.19408 0.19556 0.19763 0.19900 0.19985 0.20065 0.20217 0.20321 0.20410 0.20787 0.20828 0.20969 0.20998 0.21078 0.21243 0.21333 0.21412 0.21510 0.21869 0.22011 0.22024 0.22173 0.22376 0.22429 0.22487 0.22669 0.22751 0.22823 0.22987 0.23017 0.23105 0.23309 0.23564 0.23669 0.23931 0.24084 0.24181 0.24221 0.24297 0.24638 0.24846 0.24939 0.25015 0.25090 0.25460 0.25716 0.25820 0.25959 0.26118 0.26247 0.26440 0.26665 0.26753 0.26863 0.27071 0.27390 0.27459 0.27630 0.27927 0.28181 0.28368 0.28414 0.28533 0.28635 0.28843 0.29047 0.29412 0.29631 0.29689 0.29772 0.29967 0.30157 0.30341 0.30369 0.30714 0.30945 0.31055 0.31333 0.31654 0.31735 0.32109 0.32128 0.32303 0.32545 0.32760 0.32947 0.33043 0.33326 0.33378 0.33567 0.33669 0.33836 0.34295 0.34380 0.34445 0.34919 0.35017 0.35148 0.35197 0.35364 0.35470 0.35845 0.35914 0.35991 0.36302 0.36408 0.36651 0.36801 0.36898 0.37268 0.37548 0.37577 0.38024 0.38244 0.38380 0.38768 0.38996 0.39074 0.39139 0.39275 0.39441 0.39680 0.39763 0.39900 0.40078 0.40378 0.40615 0.40632 0.40675 0.40991 0.41098 0.41211 0.41403 0.41737 0.42069 0.42135 0.42216 0.42391 0.42459 0.42568 0.42719 0.42876 0.43134 0.43267 0.43502 0.43588 0.43704 0.44002 0.44109 0.44228 0.44653 0.44864 0.45004 0.45222 0.45293 0.45680 0.45830 0.45913 0.46186 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                  </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="77">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="77">O H H O H H O H H C C O O H H H C C O O H H H C C O O H H H H P P P C O O O O O O O O O O H H H Mg H H H C H C H H H O H C H C H H H O H C H C H H H O H K</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="77">-0.372798 0.304090 0.321771 -0.588905 0.246275 0.349592 -0.529096 0.314873 0.307907 -0.175710 0.492579 -0.823420 -0.636874 0.074456 0.094648 0.147076 -0.207835 0.649465 -0.749867 -0.666726 0.110226 0.076297 0.101717 -0.275933 0.442572 -0.553440 -0.441946 0.101926 0.121348 0.197442 0.457628 1.422467 1.479188 0.700306 -0.052419 -0.536004 -1.018671 -0.731653 -0.591766 -0.729184 -0.842264 -0.466425 -0.609829 -0.752337 -0.617939 0.124793 0.103018 0.120753 0.397816 0.089757 0.087862 0.085891 0.112096 0.074503 -0.315432 0.092647 0.099354 0.087687 -0.449982 0.260197 -0.050494 0.084846 -0.208334 0.130842 0.063928 0.063650 -0.545126 0.341126 0.181651 0.110781 -0.409458 0.096768 0.091091 0.088071 -0.598798 0.213444 0.832245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.17479663e+02 -2.17877185e+02 -4.55539560e+02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.37520154e+02 -3.71966055e+00 4.76269395e+02 -3.69849407e+00 1.30074885e+01 4.48676783e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.freq.chunkx"
                          dictRef="cc:vibrations"
                          id="default">
                     <array dataType="xsd:integer" dictRef="x:serial" size="183">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
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                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a40" order="S"/>
                  <bond atomRefs2="a77 a59" order="S"/>
                  <bond atomRefs2="a77 a75" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">664.4504830000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H4O2.2C2H3O2.3C2H6O.CH3O7P2.K.Mg.O3P.3H2O/c3*1-2(3)4;3*1-2-3;1-7-10(5,6)8-9(2,3)4;;;1-4(2)3;;;/h3H,1H3;2*1H3;3*3H,2H2,1H3;1H3;;;;3*1H2/q;;-1;;;;-3;+1;+4;-1;;;/rC7H22KMgO16P3.C2H4O2.C2H3O2.C2H6O.H2O/c1-5-18-8(19-6-2)21-28(17-4)24-9(11,12,20-7(3)10,22-26(13)14)23-27(15,16)25-28;2*1-2(3)4;1-2-3;/h18-19H,5-6,11-12H2,1-4H3;3H,1H3;1H3;3H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,26;10,11,12,13;17,18,19,20;55,53,59;63,61,67;71,69,75;35,38,41,44,37,40,36,43,33,32;77;49;39,42,45,34;1;4;7/E:;2*(3,4);;;;(2,3,4)(5,6);;;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;;;;2-1,3.1,4.1,5-1,6-1,9.4,10.4;;;1.1,2-1,3.1;;;/rA:77nOHHO3HHO3HHCC3O1O1HHHCC3OO1HHHCC3O1OHHHHP4P4PCOOOO1OO1OOO1O1HHHMg6HHHCHCHHHO3HCHCHHHOHCHCHHHO3HK3/rB:s1;s1;;s4;s4;;s7;s7;;s10;s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;s27;;;;;s32s35;s32;s33;s34;s32;s33;s34;s32s33;s33;s34;s35;s35;s35;s4s7s19s37s38s42;;;;s50;s53;s53;s55;s55;s55;s53;s59;s51;s61;s61;s63;s63;s63;s61;s67;s52;s69;s69;s71;s71;s71;s69;s75;s40s59s75;/rC:73.8458,40.402,77.683;73.2623,41.2155,77.6086;74.6982,40.6251,77.2967;72.0281,35.0595,80.605;72.7302,35.0931,81.2751;72.5136,34.7828,79.7798;70.3478,37.6955,79.7017;70.2336,38.4344,79.0717;70.0697,38.0251,80.5695;73.236,43.92,78.737;72.03,43.4647,77.9057;72.1476,42.345,77.2838;71.03,44.1998,77.854;72.937,44.151,79.76;73.6316,44.8384,78.2996;74.0176,43.1673,78.7774;74.476,35.992,76.7371;73.6119,35.7677,77.9831;73.0317,36.7712,78.4829;73.5006,34.5855,78.4132;75.299,36.69,76.891;73.8488,36.4215,75.953;74.879,35.0455,76.3823;70.087,38.199,76.084;70.3275,39.5568,76.6954;70.0412,39.774,77.8645;70.8828,40.4674,75.9151;70.225,38.096,75.008;69.0815,37.8769,76.3493;70.7785,37.5112,76.5762;71.1821,41.2643,76.4624;71.6542,38.0602,83.5957;74.5432,37.4113,82.8599;74.4324,39.7552,79.7005;71.401,35.463,83.912;71.0923,36.7733,84.4347;71.2768,37.8423,82.1401;73.8659,36.6677,81.6926;74.747,41.1252,80.2266;71.1344,39.2988,84.2646;75.2987,36.509,83.8007;73.0872,39.185,80.0649;73.2269,37.982,83.8127;75.2365,38.6963,82.4388;75.5269,38.9118,79.1536;71.457,34.777,84.757;72.366,35.4609,83.4119;70.6277,35.1446,83.2157;72.36,37.289,80.4629;71.2675,44.0377,86.9047;78.451,40.3328,80.8073;76.7706,40.5811,84.8086;71.7191,44.2651,85.939;70.9533,44.0981,85.1818;72.1882,45.7116,85.9001;72.9521,45.8939,86.6585;72.6069,45.9568,84.9243;71.3524,46.3851,86.0971;72.7611,43.3409,85.6435;73.464,43.4184,86.2946;78.406,41.166,80.106;79.3192,41.747,80.2646;78.3758,40.6442,78.6744;77.479,40.0477,78.5103;78.3909,41.4748,77.9654;79.2498,40.0153,78.4833;77.3368,42.052,80.4095;76.4687,41.5964,80.3248;75.683,40.604,84.877;75.3741,39.5845,85.1228;75.3189,41.5268,86.0296;74.2621,41.4438,86.2811;75.8951,41.2542,86.9157;75.5526,42.5652,85.7829;75.0678,41.0038,83.668;75.0903,40.1849,83.0895;72.442,41.793,83.542;/R:/0/N:55,71,17,35,53,69,18,77,49,20,4,7,39,45,41,44,36,59,75,19,40,42,38,37,43,34,33,32;24,25,27,26;10,11,12,13;63,61,67;1/E:(1,2)(5,6)(11,12)(13,14)(15,16)(18,19);;(3,4);;/CRV:7.3,8.3,9.6,10.1,11.3,12.3,13.1,14.1,15.1,16.1,18.3,19.3,27.4,28.4;2.3,4.1;2.3,3.1,4.1;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
