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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-EON</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">titulo</scalar>
               </parameter>
               <parameter dictRef="cc:version">
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                  <scalar dataType="xsd:string">8-Jan-2024</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
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               <parameter dictRef="cc:alphae">
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               </parameter>
               <parameter dictRef="cc:basiscount">
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               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H21F3N4O6Pd)]</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H21F3N4O6Pd)]</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svp</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(6/7=3)</scalar>
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                  <scalar dataType="xsd:string">m06l</scalar>
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                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=ts_atv_CH_CF3_orto.log</array>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(ts,noeigentest,calcfc) freq scrf=(smd,solvent=2-methyl-1-propa</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=10,25=1,30=1,70=32201,71=2,72=66,74=-53,140=1/1,2,3</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,36=1,38=5,53=66/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">-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 /usr/local/g16_gv6/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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 34 35 35 35 38 38 38 43 43 45 45 46 46 49 49 49 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 41 16 17 18 19 20 34 21 40 22 23 22 24 25 27 28 42 29 30 31 32 33 54 33 41 51 35 36 37 38 39 43 50 44 45 46 47 48 49 55 56 57 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.0725 2.0021 2.0515 2.1512 1.2983 1.4478 1.3175 1.1038 1.1038 1.516 1.226 1.4944 1.2739 1.0988 1.094 1.0988 1.3097 1.1638 1.4126 1.4187 1.4067 1.3991 1.3389 1.3868 1.0914 1.3926 1.0899 1.3974 1.091 1.0925 1.4007 1.393 1.0932 1.3914 1.0927 1.094 1.4067 1.4019 1.0931 1.4192 1.3225 1.465 1.4322 1.103 1.1019 1.5053 1.0978 1.4411 1.099 1.0172 1.3548 1.3908 1.2249 1.0244 1.3932 1.3464 1.337 1.3419 1.1185 1.2232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 18 34 34 34 36 36 37 35 35 35 39 39 43 38 38 44 43 43 46 45 45 48 46 46 46 55 55 56 33 33 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 34 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 45 45 45 46 46 46 49 49 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 41 18 19 19 20 34 34 21 40 40 22 23 23 22 24 24 21 25 25 28 42 42 29 30 30 31 32 32 33 54 54 28 33 41 33 41 41 32 51 51 35 36 37 38 37 38 38 39 43 50 43 50 50 44 45 45 46 47 47 48 49 49 55 56 57 56 57 57 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">81.2022 94.9777 101.2803 82.5407 115.3505 114.5472 123.5081 121.9435 111.6758 111.7876 112.0267 105.8099 107.5748 107.6406 116.8728 122.8295 120.2977 119.9422 121.9338 118.124 110.6728 110.3243 110.6252 109.1066 106.9061 109.1248 107.2336 119.2868 120.1673 120.538 118.7647 116.302 124.9332 119.9443 118.9125 121.1431 119.8078 120.3473 119.8445 119.3703 120.1069 120.5229 121.5736 118.7207 119.7057 120.2539 119.7193 120.0229 120.2188 119.8461 119.933 119.6072 120.7774 119.6083 119.6674 120.5631 119.7688 114.2378 110.7383 77.8704 118.172 115.4036 113.7048 120.8546 121.0826 118.062 118.594 109.7052 109.5553 107.9607 108.3325 110.98 110.2982 108.1421 113.9249 109.7303 108.8492 107.1282 108.8449 119.0999 121.5301 119.0294 113.2331 124.577 122.1898 119.5839 121.6041 117.5721 113.767 108.8578 112.9796 107.31 105.8247 107.7935 114.5833 125.5955 119.8186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="10">A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">2 3 1 15 14 2 3 1 15 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">1 1 15 16 41 1 1 15 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">32 15 16 17 32 32 15 16 17 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">15 32 26 26 2 15 32 26 26 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5184</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">183.821</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.9141</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9603</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.1667</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9317</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7422</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1291</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7154</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.7709</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 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 34 34 17 20 17 17 40 40 18 18 23 23 19 19 24 24 28 28 42 42 27 27 42 42 26 26 30 30 26 26 26 31 31 31 27 27 54 54 1 1 28 28 41 41 29 29 32 32 18 18 18 34 34 34 36 36 36 37 37 37 35 35 39 39 50 50 38 38 44 44 43 43 47 47 45 45 45 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 43 45 45 45 45 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 34 34 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 51 51 51 51 35 35 35 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 46 46 46 46 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">7 7 4 8 4 8 18 19 18 19 28 33 41 28 33 41 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 41 41 1 28 33 20 34 20 34 21 40 21 40 22 23 22 23 35 35 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 54 33 54 1 33 41 1 33 41 32 51 32 51 29 51 29 51 29 51 52 53 52 53 36 37 38 39 43 50 39 43 50 39 43 50 44 45 44 45 44 45 46 47 46 47 48 49 48 49 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">0.225 178.9722 -0.1973 179.4047 179.789 -0.6091 103.1952 -85.5022 -76.6123 94.6903 114.2683 -109.338 1.6589 -64.4739 71.9198 -177.0833 -0.2026 179.8097 120.9026 -120.7638 0.1515 -58.7063 59.6273 -179.4574 179.8343 -0.1079 -0.5924 179.4655 0.037 -179.9749 -123.0619 56.9262 123.3219 -56.6901 59.396 -179.7509 -58.9061 -120.6597 0.1935 121.0382 -0.518 179.5388 -0.8345 -113.8725 108.35 179.4349 -0.6392 0.4525 -179.6216 -179.2984 0.8252 -0.3249 179.7986 -0.3061 179.9451 179.775 0.0262 -174.1356 5.7852 0.0476 -179.8991 179.9213 -0.0255 0.0347 -179.9142 179.7848 -0.1641 0.0986 -179.953 -179.9549 -0.0064 1.6942 -178.8181 -179.0297 0.458 179.0111 -0.0083 -0.2627 -179.2821 -1.2882 178.4036 179.2246 -1.0837 130.971 -2.0006 -141.3955 -48.0483 178.9801 39.5851 -0.7823 178.8799 179.5235 -0.8144 -132.0839 48.244 2.4025 -177.2696 142.4552 -37.2169 -173.9959 5.4154 5.6755 -174.9133 -63.5555 55.2451 175.3871 -173.9346 64.9134 -57.3984 65.8054 -55.3466 -177.6584 -54.2609 -175.4129 62.2753 -83.3251 89.9079 155.9173 -30.8497 39.4721 -147.2949 -176.7458 3.1628 -3.5081 176.4004 -7.0296 -173.9982 173.0594 6.0908 59.6397 179.2411 -61.05 -107.5801 12.0214 131.7303</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="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">666</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">626</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1087</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4316.3394681795</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
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                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <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 4 out of a maximum of 312</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"
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                  <module cmlx:templateRef="rfo">
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                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
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                     <list cmlx:templateRef="iteration">
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                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="302">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 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 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>
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                     </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">0.000009 0.000001 0.001280 0.000255</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.478920e-09</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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 34 35 35 35 38 38 38 43 43 45 45 46 46 49 49 49 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 41 16 17 18 19 20 34 21 40 22 23 22 24 25 27 28 42 29 30 31 32 33 54 33 41 51 35 36 37 38 39 43 50 44 45 46 47 48 49 55 56 57 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.0719 2.002 2.0528 2.1518 1.2984 1.4479 1.3179 1.1038 1.1038 1.5161 1.226 1.4944 1.2737 1.0988 1.094 1.0988 1.312 1.1639 1.4126 1.4187 1.4067 1.3991 1.3389 1.3868 1.0914 1.3926 1.0899 1.3974 1.091 1.0925 1.4008 1.3929 1.0932 1.3914 1.0927 1.094 1.4067 1.4019 1.0931 1.419 1.3191 1.4649 1.4321 1.103 1.1019 1.5053 1.0977 1.4411 1.099 1.0172 1.3549 1.3908 1.2248 1.0244 1.3932 1.3464 1.337 1.3419 1.1185 1.2232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 18 34 34 34 36 36 37 35 35 35 39 39 43 38 38 44 43 43 46 45 45 48 46 46 46 55 55 56 33 33 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 34 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 45 45 45 46 46 46 49 49 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 41 18 19 19 20 34 34 21 40 40 22 23 23 22 24 24 21 25 25 28 42 42 29 30 30 31 32 32 33 54 54 28 33 41 33 41 41 32 51 51 35 36 37 38 37 38 38 39 43 50 43 50 50 44 45 45 46 47 47 48 49 49 55 56 57 56 57 57 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">81.2284 95.0677 101.2232 82.4803 115.3428 114.524 123.5033 121.9715 111.6864 111.796 112.0286 105.8153 107.5584 107.6293 116.8756 122.8101 120.3143 119.887 121.933 118.1801 110.6734 110.328 110.6266 109.1026 106.9036 109.1253 106.9799 119.3205 120.1352 120.5344 118.7668 116.3042 124.9291 119.9464 118.9099 121.1437 119.8086 120.3444 119.8465 119.37 120.1081 120.5219 121.5725 118.7205 119.707 120.2569 119.7165 120.0228 120.2226 119.8423 119.933 119.624 120.7589 119.6098 119.6626 120.5707 119.766 114.2682 110.7025 77.6242 118.1959 115.4475 113.7961 120.8477 121.1008 118.0511 118.6035 109.7115 109.5526 107.9442 108.33 110.9639 110.3298 108.1598 113.8967 109.7357 108.8287 107.1326 108.8675 119.08 121.5082 119.0264 113.244 124.5713 122.1846 119.5887 121.5919 117.5737 113.7634 108.8598 112.981 107.3129 105.8246 107.791 114.5832 125.5986 119.8159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="9">A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 3 1 15 14 2 3 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 15 16 41 1 1 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">32 15 16 17 32 32 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">15 32 26 26 2 15 32 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.548</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">183.7035</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.204</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8504</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.7314</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9906</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6372</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0863</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6533</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 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 34 34 17 20 17 17 40 40 18 18 23 23 19 19 24 24 28 28 42 42 27 27 42 42 26 26 30 30 26 26 26 31 31 31 27 27 54 54 1 1 28 28 41 41 29 29 32 32 18 18 18 34 34 34 36 36 36 37 37 37 35 35 39 39 50 50 38 38 44 44 43 43 47 47 45 45 45 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 43 45 45 45 45 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 34 34 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 51 51 51 51 35 35 35 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 46 46 46 46 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">7 7 4 8 4 8 18 19 18 19 28 33 41 28 33 41 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 41 41 1 28 33 20 34 20 34 21 40 21 40 22 23 22 23 35 35 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 54 33 54 1 33 41 1 33 41 32 51 32 51 29 51 29 51 29 51 52 53 52 53 36 37 38 39 43 50 39 43 50 39 43 50 44 45 44 45 44 45 46 47 46 47 48 49 48 49 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">0.2287 178.8756 -0.2146 179.386 179.8349 -0.5645 103.3143 -85.9237 -76.5468 94.2153 114.1234 -109.4536 1.5652 -64.5138 71.9092 -177.072 -0.1921 179.82 120.9171 -120.7298 0.1782 -58.6903 59.6628 -179.4292 179.8173 -0.1213 -0.611 179.4503 0.0126 -179.9993 -123.0896 56.8986 123.3014 -56.7105 59.4631 -179.6859 -58.8372 -120.596 0.255 121.1038 -0.4692 179.5911 -0.7959 -113.8813 108.3652 179.3132 -0.7339 0.4564 -179.5907 -179.1662 0.9221 -0.3187 179.7695 -0.3154 179.9374 179.7362 -0.0111 -174.2556 5.694 0.0368 -179.9157 179.9466 -0.006 0.0395 -179.9008 179.788 -0.1523 0.104 -179.9562 -179.9436 -0.0039 1.6814 -178.844 -179.0232 0.4514 179.0586 0.0385 -0.2347 -179.2547 -1.3333 178.3679 179.1926 -1.1062 130.9533 -2.0231 -141.6729 -48.0669 178.9567 39.3069 -0.712 179.0345 179.5843 -0.6692 -132.152 48.0939 2.3666 -177.3875 142.6523 -37.1018 -173.9635 5.4711 5.7899 -174.7755 -63.3569 55.443 175.6118 -173.8604 65.0195 -57.3059 65.892 -55.2281 -177.5536 -54.1815 -175.3016 62.3729 -82.8375 89.9646 156.4157 -30.7822 39.9641 -147.2338 -176.4694 3.4529 -3.6635 176.2588 -6.9364 -173.8758 173.1393 6.1998 59.6082 179.2124 -61.0797 -107.5834 12.0207</array>
                        <array dataType="xsd:string"
                               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">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">2-Methyl-1-Propanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">16.777000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.947420</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H21F3N4O6Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Pd"
                                 id="a1"
                                 x3="2.672151"
                                 y3="0.083352"
                                 z3="-0.124956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.850741"
                                 y3="0.660364"
                                 z3="-1.729066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.025325"
                                 y3="-1.390669"
                                 z3="-0.056587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.049387"
                                 y3="-1.3149"
                                 z3="-1.077273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="6.059466"
                                 y3="-1.248147"
                                 z3="-0.637209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="5.058545"
                                 y3="-2.215005"
                                 z3="-1.716033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.863422"
                                 y3="-0.112057"
                                 z3="-1.981059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.006157"
                                 y3="-2.354515"
                                 z3="0.841403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.055263"
                                 y3="-3.418403"
                                 z3="0.81619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.056109"
                                 y3="-2.97896"
                                 z3="0.92791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.8874"
                                 y3="-4.136797"
                                 z3="1.62397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.044988"
                                 y3="-3.94943"
                                 z3="-0.145774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.647482"
                                 y3="0.0984"
                                 z3="-2.899764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.110804"
                                 y3="-2.415411"
                                 z3="1.745483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.378695"
                                 y3="1.668566"
                                 z3="-0.275109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.572728"
                                 y3="2.488781"
                                 z3="-0.095727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.387058"
                                 y3="3.493935"
                                 z3="0.156919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.71205"
                                 y3="3.324103"
                                 z3="-0.320786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.034046"
                                 y3="4.639357"
                                 z3="0.893173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.656888"
                                 y3="4.320955"
                                 z3="-0.05403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.98379"
                                 y3="5.616465"
                                 z3="1.150966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.28651"
                                 y3="5.448758"
                                 z3="0.674045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.681955"
                                 y3="4.217391"
                                 z3="-0.409542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.712482"
                                 y3="6.506662"
                                 z3="1.720305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.038892"
                                 y3="6.215462"
                                 z3="0.873298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.226046"
                                 y3="0.960806"
                                 z3="3.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.008433"
                                 y3="0.529375"
                                 z3="2.632099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.413102"
                                 y3="0.480516"
                                 z3="2.58579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.05787"
                                 y3="-0.408767"
                                 z3="1.605768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.935399"
                                 y3="0.925119"
                                 z3="3.0542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.371334"
                                 y3="0.836916"
                                 z3="2.975115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.39415"
                                 y3="-0.441852"
                                 z3="1.523801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.134841"
                                 y3="-0.900619"
                                 z3="1.057195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.956501"
                                 y3="2.199342"
                                 z3="-1.004818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.240199"
                                 y3="2.035473"
                                 z3="-1.618285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.022478"
                                 y3="2.00442"
                                 z3="-0.841294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.444096"
                                 y3="2.891623"
                                 z3="-2.281373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.216167"
                                 y3="0.755625"
                                 z3="-2.410353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.158338"
                                 y3="0.681573"
                                 z3="-2.968923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.992104"
                                 y3="4.741302"
                                 z3="1.25072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.31802"
                                 y3="-1.38666"
                                 z3="1.576394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.255158"
                                 y3="1.686257"
                                 z3="3.951237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a43"
                                 x3="-3.058931"
                                 y3="-0.428066"
                                 z3="-1.603602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.124655"
                                 y3="-0.711893"
                                 z3="-1.318447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.128894"
                                 y3="-1.09278"
                                 z3="-1.104817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a46"
                                 x3="-3.778233"
                                 y3="-2.16644"
                                 z3="-0.293215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-5.296506"
                                 y3="-0.798056"
                                 z3="-1.328656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.794916"
                                 y3="-2.443448"
                                 z3="-0.217864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-4.735793"
                                 y3="-3.043803"
                                 z3="0.210985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.403707"
                                 y3="0.791951"
                                 z3="-3.149482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="0.11923"
                                 y3="-1.90676"
                                 z3="-0.007488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.127352"
                                 y3="-2.299259"
                                 z3="-0.29162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a53"
                                 x3="-0.879894"
                                 y3="-2.331848"
                                 z3="-0.570784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.018198"
                                 y3="-0.768746"
                                 z3="1.227556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a55"
                                 x3="-5.446526"
                                 y3="-3.676981"
                                 z3="-0.741263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a56"
                                 x3="-4.121514"
                                 y3="-3.982129"
                                 z3="0.938925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a57"
                                 x3="-5.637632"
                                 y3="-2.43853"
                                 z3="0.999026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H21F3N4O6Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">579.6738095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.3F.4N.6O.Pd.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;35;38;45;49;51;55;56;57;3;15;43;46;2;13;14;34;47;53;1;5;6;10;11;12;23;24;25;30;31;36;37;39;40;41;42;44;48;50;52;54/rA:57nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0O0C0H0H0C0H0H0H0H0N0H0C0N0O0H0C0H0C0H0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6722,.0834,-.125;3.8507,.6604,-1.7291;4.0253,-1.3907,-.0566;5.0494,-1.3149,-1.0773;6.0595,-1.2481,-.6372;5.0585,-2.215,-1.716;4.8634,-.1121,-1.9811;4.0062,-2.3545,.8414;5.0553,-3.4184,.8162;6.0561,-2.979,.9279;4.8874,-4.1368,1.624;5.045,-3.9494,-.1458;5.6475,.0984,-2.8998;3.1108,-2.4154,1.7455;1.3787,1.6686,-.2751;.5727,2.4888,-.0957;-.3871,3.4939,.1569;-1.7121,3.3241,-.3208;-.034,4.6394,.8932;-2.6569,4.321,-.054;-.9838,5.6165,1.151;-2.2865,5.4488,.674;-3.682,4.2174,-.4095;-.7125,6.5067,1.7203;-3.0389,6.2155,.8733;.226,.9608,3.134;-1.0084,.5294,2.6321;1.4131,.4805,2.5858;-1.0579,-.4088,1.6058;-1.9354,.9251,3.0542;2.3713,.8369,2.9751;1.3942,-.4419,1.5238;.1348,-.9006,1.0572;-1.9565,2.1993,-1.0048;-3.2402,2.0355,-1.6183;-4.0225,2.0044,-.8413;-3.4441,2.8916,-2.2814;-3.2162,.7556,-2.4104;-4.1583,.6816,-2.9689;.9921,4.7413,1.2507;2.318,-1.3867,1.5764;.2552,1.6863,3.9512;-3.0589,-.4281,-1.6036;-2.1247,-.7119,-1.3184;-4.1289,-1.0928,-1.1048;-3.7782,-2.1664,-.2932;-5.2965,-.7981,-1.3287;-2.7949,-2.4434,-.2179;-4.7358,-3.0438,.211;-2.4037,.792,-3.1495;.1192,-1.9068,-.0075;1.1274,-2.2993,-.2916;-.8799,-2.3318,-.5708;-2.0182,-.7687,1.2276;-5.4465,-3.677,-.7413;-4.1215,-3.9821,.9389;-5.6376,-2.4385,.999;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1161230 0.0662059 0.0508485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-24.54371 -24.53504 -24.53287 -19.02584 -18.98676 -18.97575 -18.96473 -18.94457 -18.93432 -14.22433 -14.21804 -14.20701 -14.20425 -10.33873 -10.19350 -10.16674 -10.16340 -10.15693 -10.15409 -10.14223 -10.12104 -10.10959 -10.09900 -10.09493 -10.09205 -10.08538 -10.08383 -10.08288 -10.08249 -10.08151 -10.08033 -10.07749 -10.07363 -10.07350 -10.06645 -3.41494 -2.12055 -2.11293 -2.07660 -1.28157 -1.19640 -1.18688 -1.05691 -1.01807 -1.01764 -1.01526 -1.01441 -0.93001 -0.91025 -0.89544 -0.88349 -0.87805 -0.83601 -0.82829 -0.75523 -0.73963 -0.73589 -0.71918 -0.70850 -0.70476 -0.67443 -0.66913 -0.62450 -0.62206 -0.61950 -0.59087 -0.58123 -0.57528 -0.56070 -0.55307 -0.54553 -0.53745 -0.53120 -0.52378 -0.51581 -0.50076 -0.49748 -0.49595 -0.47545 -0.46989 -0.46784 -0.46485 -0.45022 -0.44576 -0.44473 -0.43408 -0.43231 -0.43001 -0.42920 -0.42656 -0.41981 -0.41577 -0.40892 -0.40724 -0.40485 -0.40454 -0.40228 -0.39668 -0.39389 -0.39082 -0.39036 -0.38626 -0.38118 -0.37977 -0.37474 -0.36835 -0.36453 -0.36419 -0.35758 -0.35649 -0.35347 -0.34938 -0.34043 -0.33975 -0.33751 -0.33547 -0.32593 -0.32436 -0.31612 -0.30741 -0.29864 -0.27718 -0.26868 -0.26591 -0.26153 -0.25779 -0.25458 -0.25032 -0.24880 -0.24423 -0.23562 -0.22942 -0.22373 -0.21972 -0.21743 -0.21203 -0.20946</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="489">-0.12721 -0.09884 -0.08487 -0.04906 -0.03719 -0.03227 -0.01153 -0.00115 0.00719 0.01578 0.03000 0.04019 0.04447 0.05212 0.06460 0.07197 0.08140 0.08648 0.08803 0.09384 0.09890 0.10735 0.11237 0.11574 0.12119 0.12253 0.12493 0.13232 0.13305 0.13787 0.13887 0.14598 0.15045 0.15414 0.16322 0.16520 0.16864 0.17037 0.17484 0.18251 0.18972 0.19238 0.19798 0.19959 0.20767 0.21133 0.21295 0.22102 0.22438 0.23294 0.23592 0.23964 0.25208 0.25887 0.26404 0.27136 0.27893 0.27977 0.28395 0.30250 0.30687 0.31244 0.32014 0.32643 0.32901 0.33231 0.34456 0.35024 0.35480 0.36218 0.37000 0.37562 0.38328 0.38827 0.39260 0.39403 0.39756 0.40449 0.41566 0.41944 0.42758 0.43198 0.43275 0.43951 0.44502 0.45041 0.45233 0.45794 0.46121 0.46404 0.46931 0.47194 0.47311 0.47522 0.47914 0.48736 0.49622 0.49885 0.50343 0.50725 0.51024 0.51689 0.52329 0.52687 0.53253 0.53698 0.54161 0.54538 0.55184 0.55753 0.56302 0.56601 0.57160 0.57711 0.58678 0.59200 0.59479 0.59928 0.60319 0.60480 0.60793 0.61040 0.61390 0.61818 0.61951 0.62180 0.62623 0.63201 0.63260 0.63444 0.63998 0.64252 0.64904 0.65362 0.65467 0.65582 0.66252 0.66412 0.66837 0.67592 0.67863 0.68141 0.68940 0.69298 0.69541 0.69720 0.70785 0.71087 0.71231 0.72463 0.73196 0.73321 0.73682 0.74188 0.75189 0.75371 0.76410 0.77380 0.77869 0.78573 0.79237 0.79518 0.80168 0.81300 0.81326 0.82415 0.83723 0.84418 0.85514 0.86003 0.87031 0.87839 0.89574 0.90191 0.90796 0.92326 0.92422 0.93648 0.94999 0.95802 0.96614 0.96852 0.98540 0.99298 1.01012 1.01695 1.03186 1.03946 1.04422 1.04956 1.05767 1.06084 1.06546 1.06934 1.07768 1.07986 1.08326 1.08823 1.09994 1.10272 1.10943 1.11438 1.13001 1.13480 1.14210 1.15063 1.15510 1.15722 1.16618 1.17195 1.17653 1.18665 1.19493 1.19640 1.20294 1.21492 1.21963 1.22007 1.22298 1.23010 1.24211 1.24505 1.24856 1.25304 1.25841 1.26816 1.27249 1.28477 1.29482 1.29972 1.30630 1.30874 1.31650 1.32529 1.33204 1.33575 1.34915 1.37119 1.38041 1.39747 1.41168 1.41966 1.43001 1.43850 1.44767 1.45168 1.45808 1.46997 1.48241 1.50299 1.50837 1.51016 1.51122 1.52658 1.53108 1.53438 1.56098 1.57004 1.57245 1.58715 1.58739 1.59381 1.59993 1.61451 1.62339 1.63701 1.64248 1.64479 1.64986 1.65999 1.66212 1.66814 1.67378 1.67987 1.69082 1.69551 1.69856 1.71965 1.71993 1.72707 1.72910 1.73362 1.73545 1.74063 1.74628 1.74911 1.75206 1.75738 1.76051 1.76856 1.77518 1.77904 1.78577 1.79310 1.79671 1.79975 1.80381 1.80955 1.81113 1.81274 1.82059 1.84028 1.84736 1.84894 1.85137 1.85994 1.86611 1.86987 1.87572 1.88733 1.89234 1.89930 1.90738 1.91292 1.91394 1.92645 1.93618 1.94019 1.94856 1.95264 1.95467 1.95876 1.95961 1.96696 1.96992 1.97456 1.98062 1.99252 1.99923 2.00366 2.01278 2.01996 2.04094 2.04345 2.04607 2.06291 2.07020 2.08424 2.09707 2.09925 2.10991 2.12156 2.12676 2.14861 2.15167 2.16426 2.16847 2.17360 2.17673 2.19333 2.20708 2.20892 2.22256 2.23337 2.23851 2.26780 2.27032 2.27288 2.27946 2.28992 2.29688 2.30567 2.30948 2.31813 2.32244 2.32819 2.33221 2.34016 2.34159 2.34516 2.35203 2.36603 2.36913 2.37081 2.39703 2.40890 2.41681 2.42011 2.42825 2.44972 2.46250 2.46853 2.47284 2.47478 2.49734 2.50225 2.50534 2.50653 2.51051 2.54564 2.54839 2.55717 2.57590 2.57735 2.59164 2.59595 2.60080 2.62578 2.62743 2.63116 2.63436 2.63626 2.65391 2.66075 2.67829 2.68208 2.70324 2.70687 2.71330 2.71931 2.72381 2.73319 2.73515 2.75006 2.75972 2.77831 2.78687 2.79201 2.80257 2.81431 2.81772 2.82080 2.84397 2.85329 2.85682 2.86241 2.87259 2.88748 2.90208 2.91781 2.92625 2.94077 2.96040 2.97164 2.97246 2.98392 2.99910 3.00036 3.00560 3.01113 3.02141 3.02607 3.03114 3.03727 3.04091 3.04206 3.04671 3.05491 3.05645 3.07640 3.08386 3.09711 3.09889 3.10029 3.10681 3.12956 3.13321 3.13403 3.16567 3.18751 3.21065 3.22227 3.22825 3.24027 3.24092 3.27498 3.36523 3.39877 3.40526 3.41282 3.42681 3.49631 3.51319 3.52925 3.53991 3.54748 3.55609 3.59314 3.65407 3.66907 3.67445 3.70111 3.71251 3.73009 3.74264 3.79422 3.87279 3.90159 51.53748</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <module cmlx:templateRef="mulliken">
                     <module cmlx:templateRef="l601.mullik">
                        <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                        <list cmlx:templateRef="row">
                           <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="57">Pd O N C H H C C C H H H O O N C C C C C C C H H H C C C C H H C C O C H H C H H H H N H C N O H C H C H O H F F F</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="57">0.483043 -0.489920 -0.520673 0.069628 0.094672 0.094551 0.339349 0.278465 -0.092576 0.102105 0.086673 0.103056 -0.429629 -0.407085 -0.013253 0.107774 -0.289615 0.358984 0.027032 -0.168143 -0.067815 -0.000320 0.077163 0.074646 0.080862 -0.030549 -0.025846 -0.000943 -0.030070 0.075633 0.084144 -0.320894 -0.027003 -0.410184 0.142415 0.072111 0.084119 0.118188 0.073578 0.073714 0.338857 0.075051 -0.307357 0.187814 0.361675 -0.339993 -0.429934 0.210078 0.709071 0.079545 0.265905 0.062198 -0.351674 0.028677 -0.227933 -0.216383 -0.222986</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7229 6.8826 8.1590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.6987</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-279.8487 -183.7236 -227.9253</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.8152 33.0404 14.1881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.3495 46.7756 2.5739 -56.8152 33.0404 14.1881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">227.0578 104.6257 36.9088 45.6944 3.2240 217.8850 -101.0014 5.5984 27.2549 57.1437</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16609.9374 -7181.7809 -2797.5438 -1169.0402 844.6457 -336.0240 262.0527 319.0456 47.8592 -3397.9539 -3432.9498 -1788.9857 18.8389 -24.0938 19.0569</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H21F3N4O6Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Pd"
                                 id="a1"
                                 x3="2.673662"
                                 y3="0.083237"
                                 z3="-0.134214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.855861"
                                 y3="0.641512"
                                 z3="-1.741526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.026142"
                                 y3="-1.390173"
                                 z3="-0.044761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.052541"
                                 y3="-1.326486"
                                 z3="-1.063976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="6.06173"
                                 y3="-1.25484"
                                 z3="-0.62263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="5.062813"
                                 y3="-2.233743"
                                 z3="-1.69252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.869096"
                                 y3="-0.133939"
                                 z3="-1.982005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.004357"
                                 y3="-2.34339"
                                 z3="0.865056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.053577"
                                 y3="-3.407512"
                                 z3="0.853966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.054137"
                                 y3="-2.966881"
                                 z3="0.963575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.883692"
                                 y3="-4.117231"
                                 z3="1.668957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.045844"
                                 y3="-3.948804"
                                 z3="-0.102278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.655365"
                                 y3="0.066184"
                                 z3="-2.901088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.106939"
                                 y3="-2.392889"
                                 z3="1.767604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.380202"
                                 y3="1.668432"
                                 z3="-0.301243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.572811"
                                 y3="2.48629"
                                 z3="-0.116995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.387651"
                                 y3="3.488523"
                                 z3="0.144425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.715367"
                                 y3="3.317798"
                                 z3="-0.325305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.032638"
                                 y3="4.631151"
                                 z3="0.884144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.660886"
                                 y3="4.310937"
                                 z3="-0.047296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.983104"
                                 y3="5.604473"
                                 z3="1.153307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.288541"
                                 y3="5.435931"
                                 z3="0.684112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.688001"
                                 y3="4.206588"
                                 z3="-0.396652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.71032"
                                 y3="6.492339"
                                 z3="1.725573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.041545"
                                 y3="6.199622"
                                 z3="0.892365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.225331"
                                 y3="0.997851"
                                 z3="3.113673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.009139"
                                 y3="0.562441"
                                 z3="2.615039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.412441"
                                 y3="0.510343"
                                 z3="2.572092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.058611"
                                 y3="-0.386471"
                                 z3="1.598664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.936099"
                                 y3="0.963532"
                                 z3="3.032134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.370776"
                                 y3="0.869072"
                                 z3="2.958989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.393223"
                                 y3="-0.422653"
                                 z3="1.519478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.134135"
                                 y3="-0.884679"
                                 z3="1.055975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.961788"
                                 y3="2.19567"
                                 z3="-1.012827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.249948"
                                 y3="2.030306"
                                 z3="-1.616421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.026096"
                                 y3="1.996271"
                                 z3="-0.833405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.460758"
                                 y3="2.887254"
                                 z3="-2.276313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.229402"
                                 y3="0.751548"
                                 z3="-2.410306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.174992"
                                 y3="0.676643"
                                 z3="-2.962846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.995514"
                                 y3="4.733641"
                                 z3="1.235791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.316318"
                                 y3="-1.363027"
                                 z3="1.578694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.254322"
                                 y3="1.731825"
                                 z3="3.923287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a43"
                                 x3="-3.065928"
                                 y3="-0.432642"
                                 z3="-1.605514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.130094"
                                 y3="-0.711209"
                                 z3="-1.320186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.132529"
                                 y3="-1.099323"
                                 z3="-1.101899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a46"
                                 x3="-3.776576"
                                 y3="-2.169555"
                                 z3="-0.288158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-5.301612"
                                 y3="-0.808968"
                                 z3="-1.32369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.792105"
                                 y3="-2.442561"
                                 z3="-0.213382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-4.730157"
                                 y3="-3.049643"
                                 z3="0.21885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.421697"
                                 y3="0.789731"
                                 z3="-3.154559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="0.11901"
                                 y3="-1.899546"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.127029"
                                 y3="-2.29612"
                                 z3="-0.279077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a53"
                                 x3="-0.879581"
                                 y3="-2.327298"
                                 z3="-0.562529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.018903"
                                 y3="-0.749877"
                                 z3="1.223613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a55"
                                 x3="-5.439488"
                                 y3="-3.687362"
                                 z3="-0.731406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a56"
                                 x3="-4.111463"
                                 y3="-3.984157"
                                 z3="0.947938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a57"
                                 x3="-5.633457"
                                 y3="-2.446361"
                                 z3="1.006744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H21F3N4O6Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">579.6738095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.3F.4N.6O.Pd.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;7;8;9;16;17;18;19;20;21;22;26;27;28;29;32;33;35;38;45;49;51;55;56;57;3;15;43;46;2;13;14;34;47;53;1;5;6;10;11;12;23;24;25;30;31;36;37;39;40;41;42;44;48;50;52;54/rA:57nPdO0N0C0H0H0C0C0C0H0H0H0O0O0N0C0C0C0C0C0C0C0H0H0H0C0C0C0C0H0H0C0C0O0C0H0H0C0H0H0H0H0N0H0C0N0O0H0C0H0C0H0O0H0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6737,.0832,-.1342;3.8559,.6415,-1.7415;4.0261,-1.3902,-.0448;5.0525,-1.3265,-1.064;6.0617,-1.2548,-.6226;5.0628,-2.2337,-1.6925;4.8691,-.1339,-1.982;4.0044,-2.3434,.8651;5.0536,-3.4075,.854;6.0541,-2.9669,.9636;4.8837,-4.1172,1.669;5.0458,-3.9488,-.1023;5.6554,.0662,-2.9011;3.1069,-2.3929,1.7676;1.3802,1.6684,-.3012;.5728,2.4863,-.117;-.3877,3.4885,.1444;-1.7154,3.3178,-.3253;-.0326,4.6312,.8841;-2.6609,4.3109,-.0473;-.9831,5.6045,1.1533;-2.2885,5.4359,.6841;-3.688,4.2066,-.3967;-.7103,6.4923,1.7256;-3.0415,6.1996,.8924;.2253,.9979,3.1137;-1.0091,.5624,2.615;1.4124,.5103,2.5721;-1.0586,-.3865,1.5987;-1.9361,.9635,3.0321;2.3708,.8691,2.959;1.3932,-.4227,1.5195;.1341,-.8847,1.056;-1.9618,2.1957,-1.0128;-3.2499,2.0303,-1.6164;-4.0261,1.9963,-.8334;-3.4608,2.8873,-2.2763;-3.2294,.7515,-2.4103;-4.175,.6766,-2.9628;.9955,4.7336,1.2358;2.3163,-1.363,1.5787;.2543,1.7318,3.9233;-3.0659,-.4326,-1.6055;-2.1301,-.7112,-1.3202;-4.1325,-1.0993,-1.1019;-3.7766,-2.1696,-.2882;-5.3016,-.809,-1.3237;-2.7921,-2.4426,-.2134;-4.7302,-3.0496,.2188;-2.4217,.7897,-3.1546;.119,-1.8995,-.0003;1.127,-2.2961,-.2791;-.8796,-2.3273,-.5625;-2.0189,-.7499,1.2236;-5.4395,-3.6874,-.7314;-4.1115,-3.9842,.9479;-5.6335,-2.4464,1.0067;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1163258 0.0661816 0.0508665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 653 653 653 653 653 MxSgAt= 57 MxSgA2= 57.</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="6">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 653 653 653 653 653 MxSgAt= 57 MxSgA2= 57.</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 16.7770, EpsInf= 1.9474)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17596 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 700000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 6.70D-14 1.00D-09 XBig12= 2.27D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 6.70D-14 1.00D-09 XBig12= 6.75D-02 5.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 6.70D-14 1.00D-09 XBig12= 5.80D-04 2.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 6.70D-14 1.00D-09 XBig12= 4.88D-06 2.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 6.70D-14 1.00D-09 XBig12= 1.37D-08 7.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">152 vectors produced by pass 5 Test12= 6.70D-14 1.00D-09 XBig12= 1.84D-11 2.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 6 Test12= 6.70D-14 1.00D-09 XBig12= 1.60D-14 8.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1023 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">771.340 -97.430 612.617 -79.011 76.989 538.825</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.84393538e-01 2.70781408e+00 3.20998708e+00</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="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">46 8 7 6 1 1 6 6 6 1 1 1 8 8 7 6 6 6 6 6 6 6 1 1 1 6 6 6 6 1 1 6 6 8 6 1 1 6 1 1 1 1 7 1 6 7 8 1 6 1 6 1 8 1 9 9 9</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000302 0.000000569 0.000000967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001181 0.000001285 0.000001283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000651 0.000001856 -0.000000120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000348 0.000001714 0.000000895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001415 0.000000675 0.000002271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001728 0.000001338 0.000000695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001272 0.000000707 0.000002733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000361 -0.000000410 0.000001078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000930 0.000001226 0.000001286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000956 0.000001006 0.000001222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000112 0.000000004 0.000000463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000841 0.000000507 0.000000623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002663 0.000002443 0.000001222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655305 0.000321960 0.000446357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000325 0.000001549 0.000000527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003381 0.000001154 0.000002140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001021 -0.000000215 -0.000000639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000155 0.000000642 0.000000494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000567 -0.000000762 0.000001131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001188 0.000000564 -0.000000132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000492 0.000000056 0.000001165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000628 -0.000000260 0.000000141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000078 0.000000164 -0.000000967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000698 -0.000000149 0.000001582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000103 -0.000000180 0.000000264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000433 -0.000000870 -0.000000345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000471 -0.000001017 -0.000001541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001577 -0.000000283 0.000000245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000261 0.000000527 -0.000000538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001061 -0.000000860 -0.000001049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000443 -0.000000355 0.000001024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000599 -0.000001184 -0.000000782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000591 0.000000586 -0.000000755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001212 0.000000556 -0.000002061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000719 0.000001259 -0.000000065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000952 0.000000464 -0.000001688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001652 0.000000703 -0.000001624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002514 0.000000755 -0.000001689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001694 0.000001141 -0.000002349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000793 -0.000000047 0.000001508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621791 -0.000342046 -0.000413361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001421 -0.000000980 0.000000181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000084 0.000000074 -0.000001380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001622 0.000000105 -0.000002337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000798 0.000001825 -0.000003624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001949 -0.000002714 -0.000002052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002165 -0.000000246 -0.000003876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000617 0.000000127 -0.000003320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001148 -0.000000212 -0.000003954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002134 0.000001468 -0.000001548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000406 -0.000000220 -0.000001235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001684 0.000001120 -0.000000139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000224 0.000000652 -0.000002200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000320 -0.000000150 -0.000001293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001559 0.000001385 -0.000004655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000075 0.000002199 -0.000005238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001096 -0.000001208 -0.000004941</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000655305</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000090714</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/g16_gv6/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">-1947.41113028007</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113171822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001438158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113171679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113171670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113172492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113172528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41113172532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1947.41113173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.852279705138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.316279164413e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.045344444473e+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=  2147483648 LenX=  2146583058 LenY=  2146138836</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 /usr/local/g16_gv6/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="626">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626</array>
                     <array dataType="xsd:string" dictRef="x:label" size="626">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="626">-24.543704 -24.535024 -24.532870 -19.025910 -18.986781 -18.975392 -18.964865 -18.944568 -18.934426 -14.224284 -14.218009 -14.207030 -14.204280 -10.338713 -10.193504 -10.166700 -10.163497 -10.156959 -10.154136 -10.142284 -10.121089 -10.109627 -10.098975 -10.094999 -10.092111 -10.085436 -10.083866 -10.082939 -10.082549 -10.081573 -10.080376 -10.077541 -10.073798 -10.073551 -10.066440 -3.415000 -2.120606 -2.113011 -2.076649 -1.281564 -1.196395 -1.186870 -1.056980 -1.017980 -1.017636 -1.015285 -1.014395 -0.930101 -0.910240 -0.895422 -0.883507 -0.877936 -0.836044 -0.828379 -0.755268 -0.739670 -0.735976 -0.719288 -0.708515 -0.704736 -0.674403 -0.669137 -0.624516 -0.622092 -0.619568 -0.590873 -0.581375 -0.575281 -0.560689 -0.553101 -0.545569 -0.537517 -0.531195 -0.523614 -0.515811 -0.500724 -0.497513 -0.495995 -0.475399 -0.469923 -0.467887 -0.464795 -0.450269 -0.445741 -0.444716 -0.434091 -0.432335 -0.430038 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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Pd O N C C C C O O N C C C C C C C C C C C C C O C C N C N O C C O F F F</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Pd O N C H H C C C H H H O O N C C C C C C C H H H C C C C H H C C O C H H C H H H H N H C N O H C H C H O H F F F</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.482582 -0.489867 -0.521139 0.069626 0.094671 0.094572 0.339456 0.278451 -0.092328 0.102065 0.086657 0.102937 -0.429369 -0.407856 -0.014142 0.108378 -0.289474 0.359255 0.026901 -0.168132 -0.067729 -0.000269 0.077193 0.074669 0.080895 -0.030453 -0.025843 -0.000974 -0.029833 0.075484 0.084154 -0.318854 -0.027088 -0.410181 0.142233 0.072046 0.084195 0.118414 0.073627 0.073706 0.337622 0.074987 -0.307423 0.187627 0.361563 -0.339889 -0.429815 0.209996 0.709041 0.079524 0.266005 0.062349 -0.351625 0.028710 -0.227942 -0.216370 -0.222993</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.00740800e-01 2.75612123e+00 3.21967325e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7644 7.0054 8.1836</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7996</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-279.9127 -183.6744 -228.3129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.5728 33.3865 14.0438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.2794 46.9589 2.3204 -56.5728 33.3865 14.0438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">225.3247 103.2169 36.0233 46.9029 6.3798 219.3480 -101.9962 6.3371 28.0153 55.0784</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16631.1465 -7172.6801 -2800.0516 -1161.6932 857.1651 -334.2043 261.3358 319.1402 45.8608 -3396.1743 -3437.3452 -1782.6058 9.9656 -25.1159 21.9872</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="489">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="489">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="137">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="137">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1947.4111317</scalar>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">237.3600000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 4.5500000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 6.7500000 6.7500000 6.7500000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/g16_gv6/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "ts_atv_CH_CF3_orto.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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 34 35 35 35 38 38 38 43 43 45 45 46 46 49 49 49 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 41 16 17 18 19 20 34 21 40 22 23 22 24 25 27 28 42 29 30 31 32 33 54 33 41 51 35 36 37 38 39 43 50 44 45 46 47 48 49 55 56 57 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.0719 2.002 2.0528 2.1518 1.2984 1.4479 1.3179 1.1038 1.1038 1.5161 1.226 1.4944 1.2737 1.0988 1.094 1.0988 1.312 1.1639 1.4126 1.4187 1.4067 1.3991 1.3389 1.3868 1.0914 1.3926 1.0899 1.3974 1.091 1.0925 1.4008 1.3929 1.0932 1.3914 1.0927 1.094 1.4067 1.4019 1.0931 1.419 1.3191 1.4649 1.4321 1.103 1.1019 1.5053 1.0977 1.4411 1.099 1.0172 1.3549 1.3908 1.2248 1.0244 1.3932 1.3464 1.337 1.3419 1.1185 1.2232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 18 34 34 34 36 36 37 35 35 35 39 39 43 38 38 44 43 43 46 45 45 48 46 46 46 55 55 56 33 33 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 34 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 45 45 45 46 46 46 49 49 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 41 18 19 19 20 34 34 21 40 40 22 23 23 22 24 24 21 25 25 28 42 42 29 30 30 31 32 32 33 54 54 28 33 41 33 41 41 32 51 51 35 36 37 38 37 38 38 39 43 50 43 50 50 44 45 45 46 47 47 48 49 49 55 56 57 56 57 57 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">81.2284 95.0677 101.2232 82.4803 115.3428 114.524 123.5033 121.9715 111.6864 111.796 112.0286 105.8153 107.5584 107.6293 116.8756 122.8101 120.3143 119.887 121.933 118.1801 110.6734 110.328 110.6266 109.1026 106.9036 109.1253 106.9799 119.3205 120.1352 120.5344 118.7668 116.3042 124.9291 119.9464 118.9099 121.1437 119.8086 120.3444 119.8465 119.37 120.1081 120.5219 121.5725 118.7205 119.707 120.2569 119.7165 120.0228 120.2226 119.8423 119.933 119.624 120.7589 119.6098 119.6626 120.5707 119.766 114.2682 110.7025 77.6242 118.1959 115.4475 113.7961 120.8477 121.1008 118.0511 118.6035 109.7115 109.5526 107.9442 108.33 110.9639 110.3298 108.1598 113.8967 109.7357 108.8287 107.1326 108.8675 119.08 121.5082 119.0264 113.244 124.5713 122.1846 119.5887 121.5919 117.5737 113.7634 108.8598 112.981 107.3129 105.8246 107.791 114.5832 125.5986 119.8159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="10">A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">2 3 1 15 14 2 3 1 15 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">1 1 15 16 41 1 1 15 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">32 15 16 17 32 32 15 16 17 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">15 32 26 26 2 15 32 26 26 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.548</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">183.7035</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.204</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8504</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.7314</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9906</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6372</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0863</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6533</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.9036</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 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 34 34 17 20 17 17 40 40 18 18 23 23 19 19 24 24 28 28 42 42 27 27 42 42 26 26 30 30 26 26 26 31 31 31 27 27 54 54 1 1 28 28 41 41 29 29 32 32 18 18 18 34 34 34 36 36 36 37 37 37 35 35 39 39 50 50 38 38 44 44 43 43 47 47 45 45 45 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 43 45 45 45 45 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 34 34 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 51 51 51 51 35 35 35 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 46 46 46 46 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">7 7 4 8 4 8 18 19 18 19 28 33 41 28 33 41 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 41 41 1 28 33 20 34 20 34 21 40 21 40 22 23 22 23 35 35 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 54 33 54 1 33 41 1 33 41 32 51 32 51 29 51 29 51 29 51 52 53 52 53 36 37 38 39 43 50 39 43 50 39 43 50 44 45 44 45 44 45 46 47 46 47 48 49 48 49 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">0.2287 178.8756 -0.2146 179.386 179.8349 -0.5645 103.3143 -85.9237 -76.5468 94.2153 114.1234 -109.4536 1.5652 -64.5138 71.9092 -177.072 -0.1921 179.82 120.9171 -120.7298 0.1782 -58.6903 59.6628 -179.4292 179.8173 -0.1213 -0.611 179.4503 0.0126 -179.9993 -123.0896 56.8986 123.3014 -56.7105 59.4631 -179.6859 -58.8372 -120.596 0.255 121.1038 -0.4692 179.5911 -0.7959 -113.8813 108.3652 179.3132 -0.7339 0.4564 -179.5907 -179.1662 0.9221 -0.3187 179.7695 -0.3154 179.9374 179.7362 -0.0111 -174.2556 5.694 0.0368 -179.9157 179.9466 -0.006 0.0395 -179.9008 179.788 -0.1523 0.104 -179.9562 -179.9436 -0.0039 1.6814 -178.844 -179.0232 0.4514 179.0586 0.0385 -0.2347 -179.2547 -1.3333 178.3679 179.1926 -1.1062 130.9533 -2.0231 -141.6729 -48.0669 178.9567 39.3069 -0.712 179.0345 179.5843 -0.6692 -132.152 48.0939 2.3666 -177.3875 142.6523 -37.1018 -173.9635 5.4711 5.7899 -174.7755 -63.3569 55.443 175.6118 -173.8604 65.0195 -57.3059 65.892 -55.2281 -177.5536 -54.1815 -175.3016 62.3729 -82.8375 89.9646 156.4157 -30.7822 39.9641 -147.2338 -176.4694 3.4529 -3.6635 176.2588 -6.9364 -173.8758 173.1393 6.1998 59.6082 179.2124 -61.0797 -107.5834 12.0207 131.7287</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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                     </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">0.000009 0.000001 0.000992 0.000220</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.734213e-09</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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 4 7 8 8 9 9 9 14 15 16 17 17 18 18 19 19 20 20 21 21 22 26 26 26 27 27 28 28 29 29 32 32 33 34 35 35 35 38 38 38 43 43 45 45 46 46 49 49 49 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 15 32 7 4 8 5 6 7 13 9 14 10 11 12 41 16 17 18 19 20 34 21 40 22 23 22 24 25 27 28 42 29 30 31 32 33 54 33 41 51 35 36 37 38 39 43 50 44 45 46 47 48 49 55 56 57 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.0719 2.002 2.0528 2.1518 1.2984 1.4479 1.3179 1.1038 1.1038 1.5161 1.226 1.4944 1.2737 1.0988 1.094 1.0988 1.312 1.1639 1.4126 1.4187 1.4067 1.3991 1.3389 1.3868 1.0914 1.3926 1.0899 1.3974 1.091 1.0925 1.4008 1.3929 1.0932 1.3914 1.0927 1.094 1.4067 1.4019 1.0931 1.419 1.3191 1.4649 1.4321 1.103 1.1019 1.5053 1.0977 1.4411 1.099 1.0172 1.3549 1.3908 1.2248 1.0244 1.3932 1.3464 1.337 1.3419 1.1185 1.2232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 15 1 1 1 4 3 3 3 5 5 6 2 2 4 3 3 9 8 8 8 10 10 11 8 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 27 27 28 26 26 29 26 26 31 27 27 33 1 1 1 28 28 33 29 29 32 18 34 34 34 36 36 37 35 35 35 39 39 43 38 38 44 43 43 46 45 45 48 46 46 46 55 55 56 33 33 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 3 3 3 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 32 32 32 33 33 33 34 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 45 45 45 46 46 46 49 49 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 15 32 32 7 4 8 8 5 6 7 6 7 7 4 13 13 9 14 14 10 11 12 11 12 12 41 18 19 19 20 34 34 21 40 40 22 23 23 22 24 24 21 25 25 28 42 42 29 30 30 31 32 32 33 54 54 28 33 41 33 41 41 32 51 51 35 36 37 38 37 38 38 39 43 50 43 50 50 44 45 45 46 47 47 48 49 49 55 56 57 56 57 57 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">81.2284 95.0677 101.2232 82.4803 115.3428 114.524 123.5033 121.9715 111.6864 111.796 112.0286 105.8153 107.5584 107.6293 116.8756 122.8101 120.3143 119.887 121.933 118.1801 110.6734 110.328 110.6266 109.1026 106.9036 109.1253 106.9799 119.3205 120.1352 120.5344 118.7668 116.3042 124.9291 119.9464 118.9099 121.1437 119.8086 120.3444 119.8465 119.37 120.1081 120.5219 121.5725 118.7205 119.707 120.2569 119.7165 120.0228 120.2226 119.8423 119.933 119.624 120.7589 119.6098 119.6626 120.5707 119.766 114.2682 110.7025 77.6242 118.1959 115.4475 113.7961 120.8477 121.1008 118.0511 118.6035 109.7115 109.5526 107.9442 108.33 110.9639 110.3298 108.1598 113.8967 109.7357 108.8287 107.1326 108.8675 119.08 121.5082 119.0264 113.244 124.5713 122.1846 119.5887 121.5919 117.5737 113.7634 108.8598 112.981 107.3129 105.8246 107.791 114.5832 125.5986 119.8159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="9">A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 3 1 15 14 2 3 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 15 16 41 1 1 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">32 15 16 17 32 32 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">15 32 26 26 2 15 32 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.548</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">183.7035</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.204</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8504</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.7314</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9906</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6372</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0863</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6533</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 15 2 2 32 32 2 2 32 32 3 3 3 15 15 15 1 1 1 1 1 8 8 8 1 1 4 4 3 3 5 5 6 6 3 3 3 14 14 14 3 9 8 8 8 16 16 19 19 16 16 18 18 17 17 34 34 17 20 17 17 40 40 18 18 23 23 19 19 24 24 28 28 42 42 27 27 42 42 26 26 30 30 26 26 26 31 31 31 27 27 54 54 1 1 28 28 41 41 29 29 32 32 18 18 18 34 34 34 36 36 36 37 37 37 35 35 39 39 50 50 38 38 44 44 43 43 47 47 45 45 45 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 43 43 43 43 45 45 45 45 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">2 2 3 3 3 3 17 17 17 17 32 32 32 32 32 32 7 7 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 34 34 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 51 51 51 51 35 35 35 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 46 46 46 46 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">7 7 4 8 4 8 18 19 18 19 28 33 41 28 33 41 4 13 5 6 7 5 6 7 9 14 9 14 2 13 2 13 2 13 10 11 12 10 11 12 41 41 1 28 33 20 34 20 34 21 40 21 40 22 23 22 23 35 35 22 24 22 24 21 25 21 25 20 25 20 25 29 30 29 30 31 32 31 32 33 54 33 54 1 33 41 1 33 41 32 51 32 51 29 51 29 51 29 51 52 53 52 53 36 37 38 39 43 50 39 43 50 39 43 50 44 45 44 45 44 45 46 47 46 47 48 49 48 49 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">0.2287 178.8756 -0.2146 179.386 179.8349 -0.5645 103.3143 -85.9237 -76.5468 94.2153 114.1234 -109.4536 1.5652 -64.5138 71.9092 -177.072 -0.1921 179.82 120.9171 -120.7298 0.1782 -58.6903 59.6628 -179.4292 179.8173 -0.1213 -0.611 179.4503 0.0126 -179.9993 -123.0896 56.8986 123.3014 -56.7105 59.4631 -179.6859 -58.8372 -120.596 0.255 121.1038 -0.4692 179.5911 -0.7959 -113.8813 108.3652 179.3132 -0.7339 0.4564 -179.5907 -179.1662 0.9221 -0.3187 179.7695 -0.3154 179.9374 179.7362 -0.0111 -174.2556 5.694 0.0368 -179.9157 179.9466 -0.006 0.0395 -179.9008 179.788 -0.1523 0.104 -179.9562 -179.9436 -0.0039 1.6814 -178.844 -179.0232 0.4514 179.0586 0.0385 -0.2347 -179.2547 -1.3333 178.3679 179.1926 -1.1062 130.9533 -2.0231 -141.6729 -48.0669 178.9567 39.3069 -0.712 179.0345 179.5843 -0.6692 -132.152 48.0939 2.3666 -177.3875 142.6523 -37.1018 -173.9635 5.4711 5.7899 -174.7755 -63.3569 55.443 175.6118 -173.8604 65.0195 -57.3059 65.892 -55.2281 -177.5536 -54.1815 -175.3016 62.3729 -82.8375 89.9646 156.4157 -30.7822 39.9641 -147.2338 -176.4694 3.4529 -3.6635 176.2588 -6.9364 -173.8758 173.1393 6.1998 59.6082 179.2124 -61.0797 -107.5834 12.0207</array>
                        <array dataType="xsd:string"
                               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">def2SVP</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">666</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">626</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">626</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1087</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">666</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4317.7489433952</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">2-Methyl-1-Propanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">16.777000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.947420</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H21F3N4O6Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1163258 0.0661816 0.0508665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 653 653 653 653 653 MxSgAt= 57 MxSgA2= 57.</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">-1947.41113172528</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1947.41113173</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">1.852279696276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.316279163349e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.045344442694e+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=  2147483648 LenX=  2146583058 LenY=  2146138836</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 16.7770, EpsInf= 1.9474)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17596 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 700000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 6.70D-14 1.00D-09 XBig12= 9.16D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 6.70D-14 1.00D-09 XBig12= 1.90D+02 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 6.70D-14 1.00D-09 XBig12= 3.13D+00 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 6.70D-14 1.00D-09 XBig12= 2.51D-02 1.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 6.70D-14 1.00D-09 XBig12= 5.56D-05 4.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 5 Test12= 6.70D-14 1.00D-09 XBig12= 6.35D-08 1.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 6 Test12= 6.70D-14 1.00D-09 XBig12= 5.23D-11 3.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.70D-14 1.00D-09 XBig12= 4.22D-14 8.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.15D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1036 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 485.76 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">592.679 -87.929 476.961 -54.275 56.653 387.648</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">772.653 -98.678 612.668 -79.406 78.062 538.484</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/g16_gv6/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT108941S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 22:25:31 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-24.54370 -24.53502 -24.53287 -19.02591 -18.98678 -18.97539 -18.96486 -18.94457 -18.93443 -14.22429 -14.21801 -14.20703 -14.20428 -10.33871 -10.19350 -10.16670 -10.16350 -10.15696 -10.15414 -10.14228 -10.12109 -10.10963 -10.09898 -10.09500 -10.09211 -10.08544 -10.08387 -10.08294 -10.08255 -10.08157 -10.08038 -10.07754 -10.07380 -10.07355 -10.06644 -3.41500 -2.12061 -2.11301 -2.07665 -1.28156 -1.19639 -1.18687 -1.05698 -1.01798 -1.01764 -1.01528 -1.01439 -0.93010 -0.91024 -0.89542 -0.88351 -0.87794 -0.83604 -0.82838 -0.75527 -0.73967 -0.73598 -0.71929 -0.70851 -0.70474 -0.67440 -0.66914 -0.62452 -0.62209 -0.61957 -0.59087 -0.58138 -0.57528 -0.56069 -0.55310 -0.54557 -0.53752 -0.53119 -0.52361 -0.51581 -0.50072 -0.49751 -0.49599 -0.47540 -0.46992 -0.46789 -0.46479 -0.45027 -0.44574 -0.44472 -0.43409 -0.43233 -0.43004 -0.42924 -0.42657 -0.41979 -0.41570 -0.40894 -0.40734 -0.40485 -0.40457 -0.40234 -0.39673 -0.39390 -0.39082 -0.39041 -0.38625 -0.38119 -0.38001 -0.37474 -0.36834 -0.36450 -0.36416 -0.35755 -0.35654 -0.35352 -0.34936 -0.34039 -0.33973 -0.33759 -0.33550 -0.32598 -0.32444 -0.31616 -0.30748 -0.29871 -0.27723 -0.26869 -0.26591 -0.26158 -0.25794 -0.25458 -0.25033 -0.24875 -0.24426 -0.23561 -0.22953 -0.22374 -0.21984 -0.21749 -0.21207 -0.20941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="489">-0.12734 -0.09899 -0.08494 -0.04911 -0.03719 -0.03230 -0.01152 -0.00120 0.00712 0.01576 0.02998 0.04015 0.04449 0.05209 0.06451 0.07185 0.08116 0.08650 0.08803 0.09388 0.09890 0.10735 0.11237 0.11568 0.12115 0.12251 0.12489 0.13219 0.13303 0.13794 0.13878 0.14597 0.15040 0.15408 0.16320 0.16510 0.16857 0.17027 0.17490 0.18241 0.18967 0.19242 0.19789 0.19958 0.20766 0.21120 0.21290 0.22091 0.22437 0.23320 0.23572 0.23952 0.25197 0.25882 0.26403 0.27114 0.27886 0.27972 0.28412 0.30231 0.30670 0.31250 0.32009 0.32658 0.32911 0.33207 0.34453 0.35018 0.35452 0.36223 0.36998 0.37563 0.38336 0.38826 0.39235 0.39384 0.39751 0.40443 0.41555 0.41935 0.42751 0.43171 0.43294 0.43942 0.44488 0.45046 0.45229 0.45794 0.46110 0.46392 0.46914 0.47242 0.47339 0.47522 0.47949 0.48740 0.49603 0.49874 0.50353 0.50739 0.51026 0.51688 0.52315 0.52716 0.53248 0.53681 0.54168 0.54532 0.55188 0.55783 0.56280 0.56636 0.57157 0.57720 0.58724 0.59202 0.59497 0.59930 0.60347 0.60479 0.60836 0.61091 0.61397 0.61831 0.61960 0.62191 0.62675 0.63225 0.63271 0.63454 0.64006 0.64300 0.64937 0.65388 0.65459 0.65588 0.66276 0.66456 0.66859 0.67617 0.67912 0.68139 0.68985 0.69302 0.69552 0.69726 0.70825 0.71103 0.71278 0.72482 0.73201 0.73348 0.73748 0.74210 0.75182 0.75437 0.76458 0.77356 0.77957 0.78649 0.79240 0.79564 0.80209 0.81309 0.81352 0.82417 0.83778 0.84441 0.85511 0.85993 0.87068 0.87843 0.89589 0.90193 0.90787 0.92306 0.92409 0.93670 0.94997 0.95734 0.96601 0.96871 0.98561 0.99312 1.00973 1.01695 1.03258 1.03917 1.04436 1.04956 1.05742 1.06060 1.06527 1.06910 1.07763 1.08008 1.08339 1.08837 1.10012 1.10304 1.10957 1.11409 1.13009 1.13475 1.14198 1.15067 1.15515 1.15743 1.16630 1.17166 1.17647 1.18654 1.19507 1.19640 1.20294 1.21498 1.21958 1.22021 1.22279 1.23038 1.24214 1.24507 1.24855 1.25297 1.25839 1.26832 1.27289 1.28445 1.29486 1.29936 1.30554 1.30873 1.31649 1.32523 1.33314 1.33588 1.34910 1.37113 1.38042 1.39743 1.41242 1.41973 1.42967 1.43873 1.44788 1.45161 1.45825 1.47002 1.48224 1.50307 1.50808 1.51011 1.51119 1.52676 1.53211 1.53436 1.56095 1.56995 1.57251 1.58688 1.58774 1.59408 1.59994 1.61432 1.62330 1.63672 1.64273 1.64491 1.65047 1.66011 1.66227 1.66826 1.67381 1.67989 1.69080 1.69559 1.69877 1.71975 1.72008 1.72702 1.72925 1.73386 1.73555 1.74060 1.74631 1.74917 1.75234 1.75765 1.76072 1.76837 1.77520 1.77919 1.78634 1.79347 1.79706 1.79997 1.80377 1.80958 1.81120 1.81302 1.82085 1.84027 1.84701 1.84882 1.85145 1.86009 1.86615 1.86980 1.87626 1.88759 1.89255 1.89954 1.90784 1.91291 1.91398 1.92650 1.93644 1.94034 1.94862 1.95271 1.95451 1.95870 1.95981 1.96750 1.96984 1.97482 1.98078 1.99297 1.99919 2.00367 2.01279 2.02004 2.04109 2.04320 2.04624 2.06327 2.07029 2.08448 2.09723 2.09923 2.10999 2.12158 2.12697 2.14912 2.15199 2.16431 2.16854 2.17346 2.17656 2.19322 2.20725 2.20930 2.22282 2.23349 2.23846 2.26796 2.27057 2.27297 2.27944 2.28995 2.29694 2.30558 2.30968 2.31814 2.32252 2.32833 2.33226 2.34021 2.34186 2.34498 2.35181 2.36604 2.36926 2.37084 2.39706 2.40899 2.41677 2.42006 2.42831 2.44982 2.46280 2.46847 2.47279 2.47460 2.49722 2.50225 2.50521 2.50657 2.51082 2.54560 2.54840 2.55671 2.57626 2.57774 2.59167 2.59602 2.60067 2.62571 2.62741 2.63128 2.63454 2.63681 2.65388 2.66068 2.67837 2.68214 2.70327 2.70678 2.71346 2.71959 2.72388 2.73319 2.73517 2.75017 2.75989 2.77823 2.78669 2.79161 2.80244 2.81427 2.81779 2.82077 2.84385 2.85362 2.85712 2.86249 2.87281 2.88771 2.90210 2.91767 2.92626 2.94049 2.96088 2.97172 2.97244 2.98412 2.99911 3.00028 3.00548 3.01107 3.02152 3.02669 3.03125 3.03729 3.04090 3.04207 3.04671 3.05493 3.05657 3.07645 3.08419 3.09723 3.09910 3.10026 3.10675 3.12942 3.13335 3.13421 3.16569 3.18741 3.21016 3.22215 3.22831 3.24044 3.24074 3.27488 3.36648 3.39855 3.40578 3.41291 3.42673 3.49625 3.51089 3.52916 3.53990 3.54751 3.55603 3.59297 3.65405 3.66920 3.67446 3.70094 3.71244 3.73004 3.74262 3.79443 3.87273 3.90162 51.53697</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Pd O N C H H C C C H H H O O N C C C C C C C H H H C C C C H H C C O C H H C H H H H N H C N O H C H C H O H F F F</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.482583 -0.489866 -0.521137 0.069625 0.094671 0.094572 0.339456 0.278451 -0.092328 0.102064 0.086657 0.102937 -0.429370 -0.407857 -0.014146 0.108381 -0.289474 0.359255 0.026901 -0.168132 -0.067728 -0.000269 0.077193 0.074669 0.080895 -0.030453 -0.025844 -0.000974 -0.029833 0.075484 0.084154 -0.318854 -0.027088 -0.410181 0.142233 0.072045 0.084195 0.118414 0.073627 0.073706 0.337622 0.074987 -0.307423 0.187627 0.361563 -0.339889 -0.429815 0.209996 0.709041 0.079524 0.266003 0.062349 -0.351623 0.028710 -0.227942 -0.216370 -0.222993</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 7 8 9 13 14 15 16 17 18 19 20 21 22 26 27 28 29 32 33 34 35 38 43 45 46 47 49 51 53 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Pd O N C C C C O O N C C C C C C C C C C C C C O C C N C N O C C O F F F</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.482583 -0.489866 -0.521137 0.258868 0.339456 0.278451 0.199330 -0.429370 -0.070236 -0.014146 0.108381 -0.289474 0.359255 0.100607 -0.090939 0.006941 0.080626 0.044534 0.049640 0.083180 -0.001123 -0.318854 -0.027088 -0.410181 0.298473 0.271565 -0.119796 0.361563 -0.129893 -0.429815 0.709041 0.328352 -0.351623 -0.227942 -0.216370 -0.222993</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.00744850e-01 2.75612566e+00 3.21967060e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.92678831e+02 -8.79285993e+01 4.76960946e+02 -5.42748449e+01 5.66530073e+01 3.87647762e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1599.2933 -8.7376 0.0006 0.0008 0.0011 4.6053 9.9604 16.0124 17.2307</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">-1599.2933 14.7258 16.5846 20.8554 29.3132 37.0208 38.7969 48.4661 55.1674 59.8617 72.1951 76.8066 79.9629 83.8220 103.7423 104.7595 109.7727 122.1517 136.2580 143.2735 150.2388 160.2772 169.0064 182.8162 190.1617 200.1103 216.2249 218.1452 228.2795 244.6682 250.5648 259.1882 277.8459 283.1059 287.8808 311.6374 317.2459 341.9813 372.7319 382.4257 395.9806 407.0153 414.0189 419.4606 449.6839 456.1653 464.7947 475.6116 489.7964 493.5243 514.7916 543.9393 548.6096 552.8690 581.6346 590.9966 596.4360 604.9518 608.4360 612.8280 616.0118 641.2171 668.0875 683.6589 689.6890 737.2342 744.2749 756.4373 757.9306 765.9346 768.0226 773.8248 788.2953 832.2329 845.1826 867.8027 899.3434 905.6883 924.8874 949.8635 954.8977 956.0243 970.0543 983.2345 987.2907 1008.3706 1013.5061 1025.0417 1026.2850 1028.1501 1041.5582 1049.2477 1054.4645 1072.1203 1076.4308 1116.6500 1129.9151 1131.3258 1133.7829 1155.1189 1165.4571 1167.9681 1179.2660 1185.8171 1198.5655 1236.8434 1240.5653 1242.3092 1251.4537 1268.1864 1284.4310 1288.6127 1307.2277 1309.1032 1322.9101 1323.6211 1338.3986 1350.6121 1371.6624 1386.2956 1401.5992 1410.7521 1411.3561 1414.1094 1415.5793 1429.1263 1433.1000 1436.3800 1455.9872 1464.6281 1486.3588 1489.2737 1514.6298 1528.7676 1533.3344 1580.5417 1615.3822 1633.7770 1636.0904 1639.2796 1664.8935 1742.9724 1747.3045 1792.8740 2341.1156 2933.3295 3025.4568 3032.2924 3057.7943 3080.8598 3089.8619 3112.9238 3161.4545 3166.4392 3169.7934 3178.9280 3186.5404 3189.3565 3196.6397 3199.7015 3208.6390 3213.9032 3228.3169 3461.5356 3583.7739</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">1.0989 7.1202 8.4723 6.5340 9.1319 5.9701 8.1748 10.0873 10.5766 10.4154 7.5843 5.9069 6.2680 3.9715 6.6130 4.8609 9.4764 7.3665 8.7865 4.1977 2.9844 4.0376 7.7826 7.6760 3.5593 1.7030 5.8500 3.9281 6.1375 4.8201 3.3295 7.0226 6.0975 6.8850 4.1078 6.8043 3.8225 6.5138 7.4988 8.4059 3.7089 4.3826 4.6859 5.8422 6.0455 1.6506 2.7198 3.9670 5.3254 4.2781 3.3905 5.3909 1.4087 4.1452 2.6769 5.2495 4.4252 8.1819 3.1713 5.7639 5.0939 6.1147 5.3495 7.3994 5.4533 7.1268 3.5219 2.8031 3.3681 1.4935 1.3808 6.9873 5.8255 4.7877 4.6239 1.5040 6.6059 1.2877 3.1490 3.3966 4.8791 2.9390 1.3623 2.3830 1.4333 1.3210 1.7609 2.2725 1.7278 2.0253 2.8065 1.6986 2.0415 2.6944 2.3830 1.5643 4.0269 3.9541 1.6201 1.0866 2.8567 1.1818 4.0683 3.5085 1.2187 2.2372 2.7567 1.0922 2.1646 1.2646 1.8929 1.3568 1.5065 1.4057 1.8773 1.7810 2.2631 1.2546 2.2158 1.3582 1.4937 1.5518 2.6734 1.8095 1.3068 1.8309 1.0406 1.5760 1.1598 2.1934 2.8766 2.5956 6.3443 2.8117 1.6707 2.5979 6.0314 5.8366 7.0449 7.4106 6.5449 11.4906 9.7907 9.1772 12.6817 1.0850 1.0623 1.0598 1.0395 1.0651 1.1042 1.1083 1.1053 1.1027 1.0875 1.0885 1.0944 1.0885 1.1001 1.0918 1.1064 1.0993 1.0941 1.0825 1.0797</array>
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