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                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/orysastrobin/octanol/C</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization orysastrobin CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 13 6 26 19 9 27 10 28 16 19 24 35 20 21 23 12 13 14 15 16 29 30 17 31 18 32 19 18 33 34 21 22 23 36 37 38 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3932 1.4404 1.3801 1.4349 1.2385 1.387 1.4335 1.4032 1.4307 1.2871 1.3469 1.4527 1.0111 1.2899 1.2889 1.2809 1.4099 1.5141 1.3985 1.4019 1.4884 1.0956 1.0927 1.3948 1.0868 1.3937 1.0853 1.5118 1.3951 1.0861 1.086 1.4737 1.4995 1.4997 1.0937 1.0951 1.0891 1.5015 1.0908 1.0958 1.0945 1.0958 1.0909 1.0946 1.0903 1.0939 1.0959 1.0955 1.0956 1.092 1.0962 1.0928 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">8 6 9 10 2 19 19 24 1 4 5 12 12 13 11 11 15 1 1 1 11 11 29 11 11 17 12 12 18 6 6 12 14 14 18 15 15 17 3 3 7 8 8 21 9 9 20 20 20 20 36 36 37 10 10 21 7 7 7 39 39 40 23 23 23 42 42 43 2 2 2 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 5 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">13 26 27 28 16 24 35 35 20 21 23 13 14 14 15 16 16 11 29 30 29 30 30 17 31 31 18 32 32 12 19 19 18 33 33 17 34 34 7 16 16 21 22 22 20 23 23 36 37 38 37 38 38 21 25 25 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">108.7499 109.7954 109.1667 108.5198 114.113 121.3763 118.1944 120.3196 112.2166 112.7286 111.4121 122.906 118.7535 118.3377 119.5655 122.6237 117.8043 113.6698 109.3298 103.5376 110.0056 110.9652 109.0953 121.3813 118.9988 119.6168 120.9927 118.9751 120.0319 125.8111 115.4545 118.7128 119.7523 119.8904 120.3501 119.5399 119.9259 120.5336 122.8777 120.5347 116.5868 112.7504 124.6917 122.5124 117.5704 125.1117 117.2907 109.6059 109.7464 111.3712 107.1223 109.5562 109.3418 114.5835 125.5073 119.8754 108.6905 111.3296 110.6221 109.0108 109.0225 108.1249 109.9551 111.2573 109.6966 109.0193 107.5408 109.2907 104.942 110.894 110.7785 109.5414 110.5686 110.0124 110.9473 111.0739 105.29 109.7747 109.8082 109.8596 110.9131 105.613 111.1725 109.754 109.6016 109.7133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">13 8 8 8 26 6 6 6 27 9 9 9 28 10 10 10 2 2 24 24 35 35 19 19 19 35 35 35 1 1 4 4 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 11 11 16 16 11 11 15 15 11 11 31 31 12 12 32 32 6 6 12 12 14 14 33 33 8 8 22 22 8 8 8 21 21 21 9 9 20 20 10 10 10 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">8 13 13 13 6 26 26 26 9 27 27 27 10 28 28 28 16 16 19 19 19 19 24 24 24 24 24 24 20 20 21 21 23 23 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">20 11 29 30 16 45 46 47 21 48 49 50 23 51 52 53 12 19 3 16 3 16 39 40 41 39 40 41 21 22 20 23 21 25 15 16 15 16 1 29 30 1 29 30 17 31 17 31 18 32 18 32 6 19 6 19 18 33 18 33 17 34 17 34 3 7 3 7 15 34 15 34 9 23 9 23 36 37 38 36 37 38 10 25 10 25 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-172.338 55.2414 -68.0989 175.7302 177.6429 -171.2819 -53.0895 69.3658 179.858 61.3088 -61.0856 -179.9521 -168.0132 62.3005 -178.853 -59.9174 4.0173 -177.7052 1.3062 -179.0162 177.5087 -2.8137 -176.5128 63.4034 -56.8465 7.3645 -112.7192 127.0308 175.476 -2.1169 178.4288 0.3822 178.4089 0.5378 -178.8178 0.2347 0.5667 179.6192 37.4458 160.4164 -78.7642 -141.9411 -18.9705 101.8489 0.5665 -178.7883 179.9794 0.6246 -1.2253 178.9763 179.6769 -0.1215 -120.2121 61.5612 58.8562 -119.3705 -1.0584 179.9127 178.2925 -0.7365 0.7392 -179.5516 -179.4645 0.2447 -175.5134 4.8011 2.894 -176.7915 0.3983 -179.3091 179.4228 -0.2846 -176.7984 1.4036 0.8547 179.0566 57.5725 -59.8095 178.969 -119.7949 122.8231 1.6015 76.4359 -105.5626 -101.6156 76.3859 -64.4332 174.6854 53.6361 117.7995 -3.082 -124.1312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <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">794</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">766</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1208</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">794</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2905.8033228400</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 766 RedAO= T EigKep= 1.61D-06 NBF= 766</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 763 1.00D-06 EigRej= 8.37D-07 NBFU= 763</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 34 out of a maximum of 241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00031 0.00136 0.00335 0.00386 0.00762 0.00850 0.00984 0.01130 0.01243 0.01262 0.01280 0.01337 0.01446 0.01506 0.01548 0.01592 0.01682 0.01742 0.01762 0.02068 0.02123 0.02134 0.02147 0.02159 0.02160 0.02174 0.02414 0.03175 0.03668 0.03872 0.04191 0.04299 0.05448 0.05957 0.06852 0.07154 0.07182 0.07402 0.07494 0.07543 0.07670 0.07848 0.09181 0.10127 0.10168 0.10183 0.10697 0.10713 0.10876 0.11937 0.12976 0.15449 0.15904 0.15968 0.15978 0.15995 0.15997 0.15999 0.16001 0.16001 0.16002 0.16004 0.16007 0.16014 0.16015 0.16018 0.16038 0.16062 0.16103 0.16156 0.16213 0.16286 0.16439 0.17082 0.20867 0.21502 0.22007 0.22540 0.23367 0.24175 0.24384 0.24645 0.24850 0.24993 0.25029 0.25129 0.25227 0.25345 0.25564 0.26009 0.26524 0.27176 0.27548 0.28403 0.30693 0.31261 0.31659 0.32324 0.32639 0.33021 0.33123 0.33982 0.34078 0.34099 0.34117 0.34164 0.34173 0.34178 0.34199 0.34247 0.34255 0.34285 0.34325 0.34481 0.34522 0.34574 0.34656 0.34734 0.34790 0.34802 0.34964 0.35020 0.35213 0.35274 0.35359 0.35955 0.36371 0.37715 0.38617 0.39700 0.40495 0.41113 0.41228 0.41675 0.42580 0.42948 0.44901 0.45794 0.45992 0.46512 0.46553 0.47615 0.51225 0.52010 0.54492 0.57462 0.65361 0.72200 0.73118 0.75138 0.77401 0.88382 0.99922</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.26149076e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.62832 2.72451 2.60415 2.71399 2.33688 2.62167 2.71338 2.64373 2.71183 2.42228 2.53546 2.74905 1.90922 2.43178 2.43029 2.41273 2.65758 2.85692 2.63969 2.64328 2.81215 2.06542 2.06278 2.63254 2.05058 2.63012 2.04793 2.85934 2.63248 2.04930 2.04900 2.78767 2.83409 2.83075 2.06217 2.06843 2.05512 2.83368 2.05864 2.06631 2.06576 2.06640 2.05873 2.06834 2.05858 2.06538 2.06647 2.06638 2.06634 2.06032 2.06608 2.06148 2.06764 1.91004 1.91969 1.91808 1.90237 1.99389 2.12933 2.06170 2.09181 1.95967 1.95850 1.95681 2.13956 2.07281 2.07081 2.09006 2.12866 2.06433 1.98368 1.90698 1.80631 1.92499 1.93652 1.90080 2.11646 2.07776 2.08893 2.10868 2.08024 2.09426 2.19060 2.01928 2.07312 2.09042 2.09256 2.10011 2.08772 2.09279 2.10262 2.14931 2.09584 2.03802 1.98814 2.16994 2.12501 2.04890 2.14252 2.09108 1.91280 1.91712 1.94518 1.87295 1.91492 1.89942 1.99853 2.19483 2.08978 1.89301 1.93784 1.93406 1.90373 1.90303 1.89174 1.92584 1.93918 1.91045 1.90497 1.87696 1.90528 1.83581 1.92919 1.93058 1.91637 1.92361 1.92644 1.92979 1.93078 1.83676 1.92443 1.92019 1.92021 1.93014 1.84066 1.93199 1.92120 1.92034 1.91817 -3.02803 1.06028 -1.09791 -3.12082 2.97879 3.10582 -1.10994 1.02910 3.13017 1.06374 -1.07329 3.13655 -3.03988 1.05630 3.13276 -1.07662 0.03007 -3.13278 0.02136 -3.12422 3.13443 -0.01115 -3.13543 1.05626 -1.04707 0.03516 -2.05633 2.12352 3.13930 -0.01775 -3.13944 -0.03755 3.13384 0.00304 3.13736 -0.02253 0.00092 3.12422 0.73453 2.88289 -1.29248 -2.41221 -0.26385 1.84396 0.01530 -3.11749 -3.12134 0.02905 -0.01665 3.12915 -3.14063 0.00518 -2.03522 1.12823 1.08834 -2.03140 -0.01588 3.14057 3.11686 -0.00988 0.01621 -3.13658 -3.12963 0.00076 -2.96406 0.18139 0.15779 -2.97995 -0.00001 -3.13034 3.12666 -0.00367 2.94753 -0.15559 -0.17905 3.00101 0.86683 -1.18678 2.98991 -2.29138 1.93820 -0.16830 1.93323 -1.21844 -1.24898 1.88253 -1.01101 -3.12640 1.05127 2.14189 0.02650 -2.07902</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">0.000017 0.000004 0.001382 0.000265</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">-7.330926e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 13 6 26 19 9 27 10 28 16 19 24 35 20 21 23 12 13 14 15 16 29 30 17 31 18 32 19 18 33 34 21 22 23 36 37 38 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3908 1.4417 1.3781 1.4362 1.2366 1.3873 1.4359 1.399 1.435 1.2818 1.3417 1.4547 1.0103 1.2868 1.2861 1.2768 1.4063 1.5118 1.3969 1.3988 1.4881 1.093 1.0916 1.3931 1.0851 1.3918 1.0837 1.5131 1.393 1.0844 1.0843 1.4752 1.4997 1.498 1.0913 1.0946 1.0875 1.4995 1.0894 1.0934 1.0932 1.0935 1.0894 1.0945 1.0894 1.093 1.0935 1.0935 1.0935 1.0903 1.0933 1.0909 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">8 6 9 10 2 19 19 24 1 4 5 12 12 13 11 11 15 1 1 1 11 11 29 11 11 17 12 12 18 6 6 12 14 14 18 15 15 17 3 3 7 8 8 21 9 9 20 20 20 20 36 36 37 10 10 21 7 7 7 39 39 40 23 23 23 42 42 43 2 2 2 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 5 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">13 26 27 28 16 24 35 35 20 21 23 13 14 14 15 16 16 11 29 30 29 30 30 17 31 31 18 32 32 12 19 19 18 33 33 17 34 34 7 16 16 21 22 22 20 23 23 36 37 38 37 38 38 21 25 25 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">109.4372 109.9904 109.898 108.9975 114.2413 122.0017 118.1266 119.8516 112.281 112.214 112.1169 122.5875 118.7634 118.6485 119.7514 121.9634 118.2772 113.6567 109.2619 103.4942 110.294 110.9546 108.908 121.2644 119.047 119.6867 120.8182 119.1889 119.9925 125.5121 115.696 118.7811 119.7724 119.8948 120.3273 119.6176 119.908 120.4713 123.1466 120.0831 116.77 113.9118 124.3281 121.754 117.3935 122.7575 119.8102 109.5952 109.8431 111.4506 107.3119 109.7167 108.8289 114.5072 125.7546 119.7353 108.4613 111.0301 110.8135 109.0755 109.0358 108.3888 110.3423 111.1067 109.4608 109.1467 107.5418 109.1644 105.1841 110.5347 110.6141 109.7998 110.2145 110.3771 110.5687 110.6256 105.2387 110.2617 110.0188 110.0201 110.5889 105.4621 110.6949 110.0769 110.0276 109.9029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 8 8 8 26 6 6 6 27 9 9 9 28 10 10 10 2 2 24 24 35 35 19 19 19 35 35 35 1 1 4 4 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 11 11 16 16 11 11 15 15 11 11 31 31 12 12 32 32 6 6 12 12 14 14 33 33 8 8 22 22 8 8 8 21 21 21 9 9 20 20 10 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">8 13 13 13 6 26 26 26 9 27 27 27 10 28 28 28 16 16 19 19 19 19 24 24 24 24 24 24 20 20 21 21 23 23 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">20 11 29 30 16 45 46 47 21 48 49 50 23 51 52 53 12 19 3 16 3 16 39 40 41 39 40 41 21 22 20 23 21 25 15 16 15 16 1 29 30 1 29 30 17 31 17 31 18 32 18 32 6 19 6 19 18 33 18 33 17 34 17 34 3 7 3 7 15 34 15 34 9 23 9 23 36 37 38 36 37 38 10 25 10 25 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-173.4935 60.7494 -62.9057 -178.8099 170.6723 177.9505 -63.5949 58.9633 179.3453 60.948 -61.495 179.711 -174.1723 60.5217 179.4938 -61.6856 1.7228 -179.4952 1.2238 -179.0047 179.5897 -0.6388 -179.6471 60.5192 -59.9928 2.0145 -117.8192 121.6688 179.8688 -1.017 -179.8769 -2.1513 179.5559 0.1741 179.7573 -1.2907 0.0527 179.0047 42.0857 165.1774 -74.0537 -138.2094 -15.1177 105.6512 0.8768 -178.6192 -178.8395 1.6645 -0.9542 179.2872 -179.9446 0.2968 -116.6095 64.6427 62.3573 -116.3905 -0.9099 179.9413 178.583 -0.5659 0.9286 -179.7128 -179.3148 0.0438 -169.8284 10.3927 9.0405 -170.7385 -0.0006 -179.3555 179.1445 -0.2104 168.8808 -8.9149 -10.259 171.9454 49.6658 -67.9972 171.3095 -131.2865 111.0505 -9.6428 110.7662 -69.8115 -71.5612 107.8611 -57.9265 -179.1295 60.2331 122.7212 1.5183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0645926179</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C18H25N5O5</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">0.2354259 0.1571988 0.1226681</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-19.18087 -19.17924 -19.17907 -19.16737 -19.10225 -14.38224 -14.38114 -14.36912 -14.36231 -14.34273 -10.28606 -10.23646 -10.23248 -10.23119 -10.22688 -10.22505 -10.21442 -10.21005 -10.20741 -10.19741 -10.19624 -10.19329 -10.18099 -10.17861 -10.17709 -10.17651 -10.16969 -10.16920 -1.10910 -1.10805 -1.10378 -1.09015 -1.04953 -0.93313 -0.92596 -0.89640 -0.88366 -0.86855 -0.85906 -0.77461 -0.76150 -0.73761 -0.73557 -0.72868 -0.70474 -0.68890 -0.68054 -0.67903 -0.64369 -0.62837 -0.60522 -0.59914 -0.58179 -0.57404 -0.55429 -0.53426 -0.52725 -0.52024 -0.51389 -0.49836 -0.49052 -0.48544 -0.47593 -0.47088 -0.47041 -0.46821 -0.46524 -0.46204 -0.45580 -0.45393 -0.45080 -0.43751 -0.43362 -0.42353 -0.42294 -0.41968 -0.41574 -0.40752 -0.40400 -0.39822 -0.39557 -0.38815 -0.38766 -0.38340 -0.37789 -0.37683 -0.37085 -0.36879 -0.36180 -0.35669 -0.35329 -0.34747 -0.30534 -0.30042 -0.29895 -0.29412 -0.28189 -0.27761 -0.27513 -0.26684 -0.25613 -0.25271 -0.24879 -0.24095</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="659">-0.06617 -0.06016 -0.02122 -0.01903 -0.01557 0.00330 0.00993 0.01306 0.01545 0.02603 0.02879 0.02995 0.03254 0.03381 0.03488 0.04232 0.04514 0.05071 0.05229 0.05374 0.05510 0.05993 0.06226 0.06450 0.06753 0.07009 0.07209 0.07638 0.08031 0.08104 0.08585 0.08847 0.09315 0.09422 0.09690 0.09714 0.09972 0.10116 0.10840 0.11208 0.11271 0.11629 0.12006 0.12391 0.12663 0.12771 0.13014 0.13553 0.13721 0.13830 0.14100 0.14561 0.14677 0.15185 0.15343 0.15494 0.15912 0.16055 0.16378 0.16571 0.16894 0.17016 0.17411 0.17658 0.17886 0.18014 0.18171 0.18439 0.18528 0.18837 0.19128 0.19241 0.19972 0.20053 0.20163 0.20258 0.20405 0.20715 0.21065 0.21465 0.21791 0.21940 0.22001 0.22176 0.22448 0.22603 0.23017 0.23118 0.23524 0.23591 0.24002 0.24133 0.24400 0.24514 0.24702 0.25260 0.25590 0.25821 0.26167 0.26272 0.26531 0.26976 0.27044 0.27432 0.27644 0.27733 0.28126 0.28318 0.28965 0.29351 0.29552 0.29925 0.30140 0.30392 0.30807 0.30985 0.31464 0.31737 0.32109 0.32351 0.32441 0.32832 0.33064 0.33490 0.33665 0.33951 0.34234 0.34517 0.34649 0.34983 0.35156 0.35618 0.36099 0.36301 0.36473 0.36895 0.37060 0.37545 0.38232 0.38339 0.38781 0.39106 0.39367 0.39760 0.40162 0.40420 0.40620 0.41441 0.41753 0.42007 0.42968 0.43105 0.43882 0.44147 0.44377 0.45030 0.45320 0.45793 0.46715 0.47037 0.47713 0.47947 0.48365 0.48710 0.49306 0.49848 0.50609 0.51075 0.51702 0.52183 0.52384 0.52909 0.53907 0.54319 0.54545 0.54767 0.54836 0.56018 0.56376 0.56499 0.57111 0.57773 0.58269 0.58399 0.59077 0.59270 0.59595 0.60217 0.60862 0.61292 0.61803 0.62041 0.62789 0.63187 0.63766 0.64042 0.65274 0.65425 0.65756 0.66276 0.66735 0.66879 0.67724 0.68233 0.68559 0.68888 0.69697 0.70361 0.70745 0.70845 0.71109 0.71564 0.71799 0.72213 0.73049 0.73426 0.73873 0.74392 0.74720 0.74959 0.75335 0.75896 0.76144 0.76598 0.76878 0.77329 0.77399 0.78230 0.79188 0.79370 0.79620 0.80116 0.80485 0.80924 0.81727 0.81797 0.82671 0.83339 0.84303 0.84605 0.85103 0.85583 0.86289 0.86977 0.87138 0.88237 0.89688 0.90648 0.90854 0.91292 0.91703 0.92704 0.93724 0.94638 0.94977 0.95667 0.96737 0.97392 0.97585 0.98183 0.99889 1.00123 1.00957 1.01643 1.02019 1.02677 1.03008 1.04276 1.04860 1.05710 1.06330 1.06747 1.06895 1.07308 1.08463 1.08689 1.09421 1.09878 1.11046 1.11734 1.12374 1.13337 1.13693 1.15020 1.15205 1.15929 1.16578 1.17967 1.18677 1.19063 1.19825 1.20750 1.21023 1.22169 1.22510 1.23371 1.23565 1.24396 1.26959 1.27193 1.28308 1.29905 1.30241 1.30532 1.31450 1.32416 1.33135 1.34758 1.35178 1.35752 1.36108 1.37602 1.38018 1.38741 1.39897 1.41304 1.41542 1.42593 1.42913 1.43664 1.44715 1.44966 1.45683 1.46627 1.47509 1.47827 1.48286 1.48792 1.48943 1.49944 1.50278 1.51077 1.51531 1.52360 1.53020 1.54591 1.54980 1.56182 1.56318 1.57116 1.57303 1.57396 1.58078 1.58125 1.58676 1.58786 1.59249 1.59727 1.59973 1.60540 1.61030 1.61615 1.61940 1.62409 1.63242 1.64520 1.65169 1.65979 1.66560 1.66971 1.67188 1.67631 1.68208 1.69069 1.69804 1.69916 1.71234 1.71970 1.72499 1.73225 1.73871 1.74278 1.74650 1.75570 1.76298 1.76642 1.77379 1.77737 1.78581 1.79618 1.79967 1.80422 1.81011 1.82067 1.82560 1.83189 1.83614 1.84032 1.86045 1.86304 1.87260 1.88126 1.88884 1.89941 1.90778 1.91602 1.92069 1.92823 1.93552 1.94115 1.94769 1.94865 1.95143 1.97084 1.97952 1.99257 1.99607 2.00003 2.00764 2.01402 2.01483 2.02287 2.03638 2.04323 2.05717 2.06193 2.06491 2.07328 2.08547 2.08801 2.10283 2.10603 2.11898 2.12757 2.13003 2.13607 2.14756 2.15621 2.15911 2.16235 2.16618 2.17607 2.19022 2.19392 2.20284 2.22231 2.23472 2.24438 2.26543 2.27382 2.30351 2.32133 2.32488 2.33018 2.34512 2.35685 2.36359 2.37560 2.38823 2.40674 2.40990 2.42781 2.43298 2.43959 2.44200 2.45223 2.46228 2.46654 2.47974 2.48483 2.48977 2.49987 2.50701 2.50770 2.51383 2.51831 2.52817 2.53211 2.53730 2.54155 2.55404 2.55915 2.56488 2.56964 2.58012 2.58366 2.59203 2.59990 2.60711 2.61442 2.61501 2.62253 2.62776 2.63196 2.64800 2.65229 2.66433 2.66844 2.68040 2.68104 2.68960 2.70029 2.71686 2.71973 2.73137 2.73550 2.74609 2.75106 2.76773 2.77219 2.77860 2.79038 2.80068 2.81296 2.81714 2.82410 2.83065 2.83237 2.84304 2.85133 2.86040 2.87316 2.88184 2.88794 2.89310 2.90182 2.91174 2.91206 2.92255 2.92665 2.93748 2.95302 2.96326 2.98255 2.99484 3.00628 3.01782 3.02028 3.02457 3.03119 3.03658 3.04713 3.04993 3.05743 3.06593 3.08587 3.09463 3.10487 3.12130 3.13352 3.13782 3.14157 3.15349 3.15972 3.17814 3.20259 3.21080 3.22638 3.23269 3.24631 3.28201 3.30279 3.32176 3.34888 3.37505 3.37650 3.39549 3.41242 3.43144 3.44176 3.44594 3.46296 3.49677 3.55266 3.56928 3.58489 3.60005 3.61060 3.64953 3.66512 3.69406 3.75876 3.78156 3.78618 3.79368 3.79522 3.80018 3.81042 3.81337 3.82373 3.82904 3.84312 3.85044 3.85964 3.87787 3.89692 3.92340 3.95042 3.98085 4.00060 4.02553 4.03121 4.04305 4.04685 4.08606 4.09455 4.11055 4.13416 4.13634 4.14567 4.17488 4.19107 4.25509 4.31329 4.35672 4.39405 4.39943 4.42594 4.47375 4.71544 4.73259 4.73676 4.80693 4.85640 4.87952 5.01020 5.03801 5.05976 5.11750 5.18179 5.20540 5.28891 5.47248 5.48342 5.51588 5.52414 5.72075 5.73329 5.75323 5.80153 5.85497 23.65322 23.86394 23.87363 23.87856 23.90853 23.92250 23.92917 23.93722 23.94685 23.95714 23.96999 23.98254 24.00032 24.01802 24.03502 24.07798 24.09756 24.18314 35.56408 35.56619 35.59365 35.61883 35.66123 49.91538 49.93268 49.95846 49.97820 50.05530</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2904 -2.9765 1.7392</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.7560 -134.5759 -149.9872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1879 -0.2306 -4.3076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.6496 18.5305 3.1191 -0.1879 -0.2306 -4.3076</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-174.2291 -16.9083 9.0345 20.2173 -93.1489 29.6198 -13.9066 10.5976 28.3205 -8.8328</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6850.4840 -3775.4677 -1732.5163 18.9115 -33.4836 -131.9869 6.3339 -48.4772 -21.6004 -1557.4003 -1345.8221 -932.5192 -78.5341 -37.8028 7.0314</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">C18H25N5O5</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="O"
                                 id="a1"
                                 x3="0.892782"
                                 y3="-0.808348"
                                 z3="-1.75049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.418801"
                                 y3="-0.108731"
                                 z3="2.00938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.248686"
                                 y3="-0.745082"
                                 z3="-0.485677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.540325"
                                 y3="-1.275651"
                                 z3="0.144473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.631549"
                                 y3="2.623483"
                                 z3="0.305462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.430976"
                                 y3="-0.926737"
                                 z3="1.556162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.269495"
                                 y3="-2.551935"
                                 z3="0.473651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.379837"
                                 y3="-0.368347"
                                 z3="-1.402223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.300762"
                                 y3="-1.796658"
                                 z3="-0.197166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.271563"
                                 y3="1.273961"
                                 z3="0.385517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.871122"
                                 y3="1.366321"
                                 z3="-1.096963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.130517"
                                 y3="1.040025"
                                 z3="0.246169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.69127"
                                 y3="0.316468"
                                 z3="-2.169832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.781865"
                                 y3="2.71322"
                                 z3="-1.456303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.291883"
                                 y3="2.060055"
                                 z3="1.189585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.218482"
                                 y3="-0.370806"
                                 z3="0.711283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.962328"
                                 y3="3.725689"
                                 z3="-0.516618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.218599"
                                 y3="3.397887"
                                 z3="0.812839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.335601"
                                 y3="-1.243815"
                                 z3="0.182736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.097978"
                                 y3="-1.306639"
                                 z3="-0.89247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.455757"
                                 y3="-0.877931"
                                 z3="-0.506757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.635949"
                                 y3="-2.721919"
                                 z3="-0.711593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.813969"
                                 y3="0.576286"
                                 z3="-0.535985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.293341"
                                 y3="-3.490559"
                                 z3="0.041251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.731395"
                                 y3="1.094991"
                                 z3="-1.602676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.526776"
                                 y3="-0.874403"
                                 z3="2.772429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.446965"
                                 y3="-2.341829"
                                 z3="0.465351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.883393"
                                 y3="3.365131"
                                 z3="1.279911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.246906"
                                 y3="0.760645"
                                 z3="-3.064168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.64791"
                                 y3="-0.135965"
                                 z3="-2.437568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.559462"
                                 y3="2.969929"
                                 z3="-2.486895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.479897"
                                 y3="1.798133"
                                 z3="2.224231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.889064"
                                 y3="4.764192"
                                 z3="-0.820204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.350549"
                                 y3="4.176723"
                                 z3="1.555588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.492314"
                                 y3="-2.87716"
                                 z3="1.031281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.337729"
                                 y3="-2.728904"
                                 z3="-0.218911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.510127"
                                 y3="-3.199406"
                                 z3="-1.688453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.347134"
                                 y3="-3.30081"
                                 z3="-0.126951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.01841"
                                 y3="-4.485511"
                                 z3="0.389451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.26978"
                                 y3="-3.224267"
                                 z3="0.455107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.372809"
                                 y3="-3.503664"
                                 z3="-1.04893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.602218"
                                 y3="1.579473"
                                 z3="-1.152491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.067888"
                                 y3="0.290662"
                                 z3="-2.255895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.207295"
                                 y3="1.847577"
                                 z3="-2.200087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.264531"
                                 y3="-0.15216"
                                 z3="3.119953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.011151"
                                 y3="-1.624028"
                                 z3="2.141566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.036261"
                                 y3="-1.353229"
                                 z3="3.62444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.076849"
                                 y3="-2.917215"
                                 z3="1.318375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.592875"
                                 y3="-2.996414"
                                 z3="-0.398294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.385549"
                                 y3="-1.851516"
                                 z3="0.724876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.810374"
                                 y3="3.27616"
                                 z3="1.089999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.199869"
                                 y3="4.402391"
                                 z3="1.161735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.11497"
                                 y3="3.017976"
                                 z3="2.291352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H25N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.22309999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/18C.5N.5O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;6;7;8;9;10;1;2;3;4;5;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/rA:53nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8928,-.8083,-1.7505;.4188,-.1087,2.0094;4.2487,-.7451,-.4857;-4.5403,-1.2757,.1445;-2.6315,2.6235,.3055;1.431,-.9267,1.5562;3.2695,-2.5519,.4737;-.3798,-.3683,-1.4022;-3.3008,-1.7967,-.1972;-2.2716,1.274,.3855;1.8711,1.3663,-1.097;2.1305,1.04,.2462;1.6913,.3165,-2.1698;1.7819,2.7132,-1.4563;2.2919,2.0601,1.1896;2.2185,-.3708,.7113;1.9623,3.7257,-.5166;2.2186,3.3979,.8128;3.3356,-1.2438,.1827;-1.098,-1.3066,-.8925;-2.4558,-.8779,-.5068;-.6359,-2.7219,-.7116;-2.814,.5763,-.536;4.2933,-3.4906,.0413;-3.7314,1.095,-1.6027;-.5268,-.8744,2.7724;-5.447,-2.3418,.4654;-1.8834,3.3651,1.2799;1.2469,.7606,-3.0642;2.6479,-.136,-2.4376;1.5595,2.9699,-2.4869;2.4799,1.7981,2.2242;1.8891,4.7642,-.8202;2.3505,4.1767,1.5556;2.4923,-2.8772,1.0313;.3377,-2.7289,-.2189;-.5101,-3.1994,-1.6885;-1.3471,-3.3008,-.127;4.0184,-4.4855,.3895;5.2698,-3.2243,.4551;4.3728,-3.5037,-1.0489;-4.6022,1.5795,-1.1525;-4.0679,.2907,-2.2559;-3.2073,1.8476,-2.2001;-1.2645,-.1522,3.12;-1.0112,-1.624,2.1416;-.0363,-1.3532,3.6244;-5.0768,-2.9172,1.3184;-5.5929,-2.9964,-.3983;-6.3855,-1.8515,.7249;-.8104,3.2762,1.09;-2.1999,4.4024,1.1617;-2.115,3.018,2.2914;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2408192 0.1450234 0.1137438</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 788 785 786 787 788 MxSgAt= 53 MxSgA2= 53.</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 766 RedAO= T EigKep= 1.97D-06 NBF= 766</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 763 1.00D-06 EigRej= 8.30D-07 NBFU= 763</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 785 785 785 785 785 MxSgAt= 53 MxSgA2= 53.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29455277e+00 -1.17104861e+00 6.84243734e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000564455 0.001962165 -0.001379354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506521 -0.002627328 0.002935408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003272256 0.001879161 0.001251839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390410 -0.002102028 0.001351864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135875 0.000283459 0.001837205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004932506 0.000950884 -0.003635348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124772 0.002159877 -0.002350103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680513 -0.003162157 0.003134122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005488209 0.002029149 -0.004184397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538930 -0.006125482 -0.005046950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152081 0.001217414 0.001189654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000403172 0.001149406 -0.001897203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334616 -0.000848546 -0.000854247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106517 0.000037846 0.000434461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387853 -0.000486660 -0.000530080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376314 0.001317980 0.001734540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464703 -0.000257301 0.000614206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061604 -0.001095977 0.000178197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184761 -0.002791343 0.002247446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002738011 0.000323480 -0.001200538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003001913 -0.000432716 0.002251539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470270 -0.000048204 -0.000082801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344989 0.004121453 0.001666276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435807 -0.001977593 0.001119754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216545 0.000050485 0.000145675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623693 0.000922334 0.000087343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558489 0.000683581 0.000775466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505868 0.003550798 0.000909861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351643 0.000153007 0.001348677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483185 0.000801434 -0.000867881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355382 0.000527696 0.000970695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528286 -0.000285542 -0.001013880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633089 -0.000596489 0.000756955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415317 -0.001066989 -0.000317455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494416 -0.000686611 -0.000321094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852976 0.000060311 -0.000890219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310223 0.000777975 0.000247513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078219 -0.000143731 -0.000202007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521717 0.000418029 -0.000513240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974555 0.000040824 -0.000565452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583529 0.000637309 0.000718610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323313 -0.000453489 0.000554030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020502 0.000847009 0.000364709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855579 -0.000354336 0.000131337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292845 -0.000455310 0.001012455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078468 0.000688772 -0.000186373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590624 -0.000191338 -0.001119063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718055 0.000294548 -0.001216558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002901 0.000913360 -0.000263077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000537372 -0.000774961 0.000348736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913140 -0.000226576 -0.001238163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355592 -0.000702856 0.000675456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282207 -0.000906184 -0.001118545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.006125482</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001636833</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/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">-1351.07397501799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397629859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001280595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397629473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</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">-1351.07397632</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.345662712477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.895167269957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329925127824e+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=  2831155200 LenX=  2829872798 LenY=  2829241568</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/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT325579.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-05-18T03:50:49.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.223131 0.289425 -0.416248 0.056987 0.068539 -0.425905 -0.209694 -0.133067 -0.103362 -0.233770 0.765126 0.451376 -0.457777 -0.309624 -0.330516 0.014331 -0.338776 -0.332434 -0.515775 0.019883 0.088502 -0.673485 -0.485294 -0.254319 -0.546928 -0.323371 -0.255822 -0.290760 0.185869 0.229405 0.150830 0.155574 0.160240 0.160903 0.321448 0.193658 0.200902 0.186894 0.172833 0.178335 0.187923 0.202514 0.178710 0.219907 0.192819 0.170209 0.176709 0.167918 0.169155 0.183241 0.181957 0.172634 0.159044</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-19.18143 -19.17962 -19.17848 -19.16863 -19.10244 -14.38181 -14.37937 -14.36922 -14.36349 -14.34365 -10.28599 -10.23579 -10.23199 -10.23108 -10.22634 -10.22541 -10.21488 -10.21213 -10.20682 -10.19774 -10.19564 -10.19216 -10.18026 -10.17785 -10.17687 -10.17614 -10.16961 -10.16856 -1.11004 -1.10866 -1.10386 -1.09175 -1.05091 -0.93448 -0.92624 -0.89825 -0.88399 -0.87113 -0.86038 -0.77567 -0.76205 -0.73729 -0.73510 -0.72997 -0.70747 -0.69044 -0.68194 -0.67986 -0.64359 -0.62765 -0.60601 -0.59936 -0.58344 -0.57516 -0.55448 -0.53533 -0.52915 -0.52273 -0.51322 -0.49768 -0.48887 -0.48570 -0.47702 -0.47422 -0.47093 -0.46939 -0.46600 -0.46268 -0.45737 -0.45426 -0.45077 -0.43848 -0.43522 -0.42473 -0.42280 -0.42028 -0.41686 -0.40971 -0.40343 -0.39781 -0.39680 -0.39015 -0.38847 -0.38576 -0.37719 -0.37672 -0.37176 -0.36949 -0.36376 -0.35672 -0.35524 -0.34811 -0.30424 -0.30042 -0.29807 -0.29325 -0.28185 -0.27702 -0.27645 -0.26703 -0.25988 -0.25275 -0.25099 -0.24027</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="659">-0.06529 -0.05770 -0.02207 -0.02089 -0.01522 0.00212 0.01018 0.01239 0.01627 0.02571 0.02855 0.03130 0.03173 0.03412 0.03923 0.04116 0.04540 0.04889 0.05306 0.05418 0.05481 0.05766 0.06297 0.06453 0.06585 0.06993 0.07104 0.07286 0.07787 0.08249 0.08374 0.08868 0.09210 0.09541 0.09686 0.09711 0.10221 0.10345 0.10679 0.10765 0.11366 0.11871 0.11916 0.12263 0.12384 0.12615 0.12810 0.13100 0.13398 0.13604 0.14159 0.14283 0.14643 0.15113 0.15133 0.15352 0.15679 0.15774 0.16110 0.16580 0.16867 0.17356 0.17381 0.17448 0.17742 0.17872 0.18192 0.18333 0.18583 0.18888 0.19019 0.19458 0.19547 0.19725 0.20196 0.20229 0.20477 0.20686 0.20871 0.21207 0.21288 0.21769 0.21996 0.22139 0.22447 0.22604 0.22921 0.23212 0.23377 0.23504 0.23694 0.23963 0.24078 0.24720 0.25025 0.25326 0.25554 0.25802 0.25961 0.26313 0.26799 0.26960 0.27002 0.27172 0.27367 0.27766 0.27893 0.28332 0.28551 0.28999 0.29455 0.29651 0.30053 0.30361 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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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.263797 0.241077 -0.422729 0.057686 0.089960 -0.432372 -0.185069 -0.283990 -0.202133 -0.307476 0.835404 0.451737 -0.433826 -0.423870 -0.370049 0.023441 -0.293199 -0.310465 -0.509970 0.244756 0.214195 -0.743752 -0.422847 -0.251711 -0.629497 -0.311572 -0.247226 -0.281671 0.185685 0.225898 0.150779 0.155118 0.159664 0.161172 0.313855 0.194054 0.204285 0.182475 0.173074 0.178325 0.187597 0.200451 0.186082 0.199502 0.188305 0.169885 0.177978 0.166897 0.169930 0.181515 0.195832 0.171431 0.161585</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">-1.58874469e+00 -1.18099918e+00 7.25854759e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0382 -3.0018 1.8449</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3592</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.6790 -134.0031 -152.1803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1369 3.5082 -3.8457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.3915 18.2844 0.1072 1.1369 3.5082 -3.8457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-233.3507 -15.8772 11.5195 33.9796 -97.6058 31.7106 -12.0173 9.8581 24.7065 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7456.9096 -3738.2573 -1571.4997 89.7615 78.2618 -146.9401 22.0518 -50.0596 -21.6866 -1682.4628 -1494.8411 -923.1714 -46.7628 -14.7056 10.6032</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="659">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;6;7;8;9;10;1;2;3;4;5;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/rA:53nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8928,-.8083,-1.7505;.4188,-.1087,2.0094;4.2487,-.7451,-.4857;-4.5403,-1.2757,.1445;-2.6315,2.6235,.3055;1.431,-.9267,1.5562;3.2695,-2.5519,.4737;-.3798,-.3683,-1.4022;-3.3008,-1.7967,-.1972;-2.2716,1.274,.3855;1.8711,1.3663,-1.097;2.1305,1.04,.2462;1.6913,.3165,-2.1698;1.7819,2.7132,-1.4563;2.2919,2.0601,1.1896;2.2185,-.3708,.7113;1.9623,3.7257,-.5166;2.2186,3.3979,.8128;3.3356,-1.2438,.1827;-1.098,-1.3066,-.8925;-2.4558,-.8779,-.5068;-.6359,-2.7219,-.7116;-2.814,.5763,-.536;4.2933,-3.4906,.0413;-3.7314,1.095,-1.6027;-.5268,-.8744,2.7724;-5.447,-2.3418,.4654;-1.8834,3.3651,1.2799;1.2469,.7606,-3.0642;2.6479,-.136,-2.4376;1.5595,2.9699,-2.4869;2.4799,1.7981,2.2242;1.8891,4.7642,-.8202;2.3505,4.1767,1.5556;2.4923,-2.8772,1.0313;.3377,-2.7289,-.2189;-.5101,-3.1994,-1.6885;-1.3471,-3.3008,-.127;4.0184,-4.4855,.3895;5.2698,-3.2243,.4551;4.3728,-3.5037,-1.0489;-4.6022,1.5795,-1.1525;-4.0679,.2907,-2.2559;-3.2073,1.8476,-2.2001;-1.2645,-.1522,3.12;-1.0112,-1.624,2.1416;-.0363,-1.3532,3.6244;-5.0768,-2.9172,1.3184;-5.5929,-2.9964,-.3983;-6.3855,-1.8515,.7249;-.8104,3.2762,1.09;-2.1999,4.4024,1.1617;-2.115,3.018,2.2914;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization orysastrobin CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/apulgar/almacen/pesticidas/gaussian_results/C3/orysastrobin/octanol/CONF20/opt-b3lyp-pople.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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 13 6 26 19 9 27 10 28 16 19 24 35 20 21 23 12 13 14 15 16 29 30 17 31 18 32 19 18 33 34 21 22 23 36 37 38 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3908 1.4417 1.3781 1.4362 1.2366 1.3873 1.4359 1.399 1.435 1.2818 1.3417 1.4547 1.0103 1.2868 1.2861 1.2768 1.4063 1.5118 1.3969 1.3988 1.4881 1.093 1.0916 1.3931 1.0851 1.3918 1.0837 1.5131 1.393 1.0844 1.0843 1.4752 1.4997 1.498 1.0913 1.0946 1.0875 1.4995 1.0894 1.0934 1.0932 1.0935 1.0894 1.0945 1.0894 1.093 1.0935 1.0935 1.0935 1.0903 1.0933 1.0909 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">8 6 9 10 2 19 19 24 1 4 5 12 12 13 11 11 15 1 1 1 11 11 29 11 11 17 12 12 18 6 6 12 14 14 18 15 15 17 3 3 7 8 8 21 9 9 20 20 20 20 36 36 37 10 10 21 7 7 7 39 39 40 23 23 23 42 42 43 2 2 2 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 5 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">13 26 27 28 16 24 35 35 20 21 23 13 14 14 15 16 16 11 29 30 29 30 30 17 31 31 18 32 32 12 19 19 18 33 33 17 34 34 7 16 16 21 22 22 20 23 23 36 37 38 37 38 38 21 25 25 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">109.4372 109.9904 109.898 108.9975 114.2413 122.0017 118.1266 119.8516 112.281 112.214 112.1169 122.5875 118.7634 118.6485 119.7514 121.9634 118.2772 113.6567 109.2619 103.4942 110.294 110.9546 108.908 121.2644 119.047 119.6867 120.8182 119.1889 119.9925 125.5121 115.696 118.7811 119.7724 119.8948 120.3273 119.6176 119.908 120.4713 123.1466 120.0831 116.77 113.9118 124.3281 121.754 117.3935 122.7575 119.8102 109.5952 109.8431 111.4506 107.3119 109.7167 108.8289 114.5072 125.7546 119.7353 108.4613 111.0301 110.8135 109.0755 109.0358 108.3888 110.3423 111.1067 109.4608 109.1467 107.5418 109.1644 105.1841 110.5347 110.6141 109.7998 110.2145 110.3771 110.5687 110.6256 105.2387 110.2617 110.0188 110.0201 110.5889 105.4621 110.6949 110.0769 110.0276 109.9029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">13 8 8 8 26 6 6 6 27 9 9 9 28 10 10 10 2 2 24 24 35 35 19 19 19 35 35 35 1 1 4 4 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 11 11 16 16 11 11 15 15 11 11 31 31 12 12 32 32 6 6 12 12 14 14 33 33 8 8 22 22 8 8 8 21 21 21 9 9 20 20 10 10 10 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">8 13 13 13 6 26 26 26 9 27 27 27 10 28 28 28 16 16 19 19 19 19 24 24 24 24 24 24 20 20 21 21 23 23 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">20 11 29 30 16 45 46 47 21 48 49 50 23 51 52 53 12 19 3 16 3 16 39 40 41 39 40 41 21 22 20 23 21 25 15 16 15 16 1 29 30 1 29 30 17 31 17 31 18 32 18 32 6 19 6 19 18 33 18 33 17 34 17 34 3 7 3 7 15 34 15 34 9 23 9 23 36 37 38 36 37 38 10 25 10 25 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-173.4935 60.7494 -62.9057 -178.8099 170.6723 177.9505 -63.5949 58.9633 179.3453 60.948 -61.495 179.711 -174.1723 60.5217 179.4938 -61.6856 1.7228 -179.4952 1.2238 -179.0047 179.5897 -0.6388 -179.6471 60.5192 -59.9928 2.0145 -117.8192 121.6688 179.8688 -1.017 -179.8769 -2.1513 179.5559 0.1741 179.7573 -1.2907 0.0527 179.0047 42.0857 165.1774 -74.0537 -138.2094 -15.1177 105.6512 0.8768 -178.6192 -178.8395 1.6645 -0.9542 179.2872 -179.9446 0.2968 -116.6095 64.6427 62.3573 -116.3905 -0.9099 179.9413 178.583 -0.5659 0.9286 -179.7128 -179.3148 0.0438 -169.8284 10.3927 9.0405 -170.7385 -0.0006 -179.3555 179.1445 -0.2104 168.8808 -8.9149 -10.259 171.9454 49.6658 -67.9972 171.3095 -131.2865 111.0505 -9.6428 110.7662 -69.8115 -71.5612 107.8611 -57.9265 -179.1295 60.2331 122.7212 1.5183 -119.1191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">local minimum</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=""
                            size="153">0.00028 0.00037 0.00126 0.00227 0.00292 0.00349 0.00385 0.00398 0.00422 0.00627 0.00935 0.01191 0.01418 0.01616 0.01731 0.01767 0.01818 0.01943 0.01995 0.02065 0.02130 0.02160 0.02337 0.02472 0.02583 0.02749 0.02855 0.03289 0.04002 0.04643 0.04752 0.05332 0.05412 0.05535 0.05573 0.05635 0.05750 0.05900 0.05941 0.06010 0.06340 0.08192 0.08324 0.08333 0.08339 0.08342 0.08366 0.08440 0.08586 0.10260 0.10890 0.11711 0.11812 0.12151 0.12184 0.12197 0.12545 0.12804 0.12834 0.12909 0.12976 0.13202 0.14049 0.14234 0.14960 0.14996 0.16047 0.16132 0.17410 0.17705 0.17725 0.17747 0.17753 0.17901 0.18201 0.18551 0.18581 0.18696 0.18793 0.18956 0.19121 0.19226 0.19252 0.19637 0.19802 0.20995 0.21918 0.22241 0.22621 0.22923 0.23736 0.24509 0.25576 0.26531 0.27354 0.27922 0.28408 0.28460 0.29364 0.30113 0.31111 0.31934 0.32707 0.32942 0.33021 0.33081 0.33192 0.33224 0.33228 0.33293 0.33360 0.33489 0.33751 0.33875 0.34000 0.34149 0.34183 0.34225 0.34382 0.34440 0.34586 0.34635 0.34714 0.34914 0.35472 0.35571 0.35693 0.35854 0.35991 0.36302 0.36337 0.37027 0.37250 0.39034 0.40521 0.41537 0.45441 0.45812 0.46196 0.46324 0.46401 0.46557 0.46968 0.48111 0.50063 0.51544 0.61471 0.69876 0.71636 0.72545 0.72826 0.74664 0.83009</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 84.92 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00086213 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.62832 2.72451 2.60415 2.71399 2.33688 2.62167 2.71338 2.64373 2.71183 2.42228 2.53546 2.74905 1.90922 2.43178 2.43029 2.41273 2.65758 2.85692 2.63969 2.64328 2.81215 2.06542 2.06278 2.63254 2.05058 2.63012 2.04793 2.85934 2.63248 2.04930 2.04900 2.78767 2.83409 2.83075 2.06217 2.06843 2.05512 2.83368 2.05864 2.06631 2.06576 2.06640 2.05873 2.06834 2.05858 2.06538 2.06647 2.06638 2.06634 2.06032 2.06608 2.06148 2.06764 1.91004 1.91969 1.91808 1.90237 1.99389 2.12933 2.06170 2.09181 1.95967 1.95850 1.95681 2.13956 2.07281 2.07081 2.09006 2.12866 2.06433 1.98368 1.90698 1.80631 1.92499 1.93652 1.90080 2.11646 2.07776 2.08893 2.10868 2.08024 2.09426 2.19060 2.01928 2.07312 2.09042 2.09256 2.10011 2.08772 2.09279 2.10262 2.14931 2.09584 2.03802 1.98814 2.16994 2.12501 2.04890 2.14252 2.09108 1.91280 1.91712 1.94518 1.87295 1.91492 1.89942 1.99853 2.19483 2.08978 1.89301 1.93784 1.93406 1.90373 1.90303 1.89174 1.92584 1.93918 1.91045 1.90497 1.87696 1.90528 1.83581 1.92919 1.93058 1.91637 1.92361 1.92644 1.92979 1.93078 1.83676 1.92443 1.92019 1.92021 1.93014 1.84066 1.93199 1.92120 1.92034 1.91817 -3.02803 1.06028 -1.09791 -3.12082 2.97879 3.10582 -1.10994 1.02910 3.13017 1.06374 -1.07329 3.13655 -3.03988 1.05630 3.13276 -1.07662 0.03007 -3.13278 0.02136 -3.12422 3.13443 -0.01115 -3.13543 1.05626 -1.04707 0.03516 -2.05633 2.12352 3.13930 -0.01775 -3.13944 -0.03755 3.13384 0.00304 3.13736 -0.02253 0.00092 3.12422 0.73453 2.88289 -1.29248 -2.41221 -0.26385 1.84396 0.01530 -3.11749 -3.12134 0.02905 -0.01665 3.12915 -3.14063 0.00518 -2.03522 1.12823 1.08834 -2.03140 -0.01588 3.14057 3.11686 -0.00988 0.01621 -3.13658 -3.12963 0.00076 -2.96406 0.18139 0.15779 -2.97995 -0.00001 -3.13034 3.12666 -0.00367 2.94753 -0.15559 -0.17905 3.00101 0.86683 -1.18678 2.98991 -2.29138 1.93820 -0.16830 1.93323 -1.21844 -1.24898 1.88253 -1.01101 -3.12640 1.05127 2.14189 0.02650 -2.07902</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">2.62829 2.72456 2.60416 2.71396 2.33688 2.62165 2.71338 2.64379 2.71179 2.42228 2.53545 2.74906 1.90921 2.43176 2.43031 2.41272 2.65761 2.85691 2.63968 2.64324 2.81215 2.06541 2.06278 2.63255 2.05058 2.63013 2.04793 2.85932 2.63246 2.04930 2.04900 2.78768 2.83410 2.83073 2.06216 2.06843 2.05512 2.83370 2.05863 2.06627 2.06580 2.06640 2.05872 2.06833 2.05858 2.06539 2.06647 2.06638 2.06634 2.06032 2.06608 2.06148 2.06764 1.91000 1.91968 1.91809 1.90231 1.99388 2.12933 2.06173 2.09180 1.95971 1.95850 1.95682 2.13960 2.07281 2.07077 2.09006 2.12864 2.06434 1.98374 1.90694 1.80631 1.92500 1.93652 1.90079 2.11646 2.07778 2.08891 2.10868 2.08025 2.09425 2.19059 2.01928 2.07313 2.09043 2.09255 2.10011 2.08772 2.09278 2.10263 2.14930 2.09584 2.03804 1.98815 2.16994 2.12500 2.04889 2.14249 2.09112 1.91281 1.91710 1.94518 1.87295 1.91492 1.89942 1.99857 2.19483 2.08973 1.89299 1.93772 1.93418 1.90375 1.90303 1.89173 1.92584 1.93920 1.91042 1.90495 1.87696 1.90531 1.83581 1.92922 1.93059 1.91636 1.92359 1.92643 1.92979 1.93078 1.83676 1.92443 1.92019 1.92021 1.93015 1.84067 1.93202 1.92119 1.92033 1.91815 -3.02806 1.06033 -1.09787 -3.12074 2.97874 3.10618 -1.10958 1.02947 3.13026 1.06374 -1.07330 3.13655 -3.03959 1.05614 3.13259 -1.07678 0.03011 -3.13269 0.02100 -3.12452 3.13489 -0.01064 -3.13856 1.05319 -1.05013 0.03121 -2.06023 2.11963 3.13935 -0.01780 -3.13953 -0.03762 3.13388 0.00298 3.13732 -0.02253 0.00094 3.12427 0.73439 2.88273 -1.29266 -2.41241 -0.26407 1.84373 0.01530 -3.11749 -3.12129 0.02910 -0.01667 3.12914 -3.14067 0.00514 -2.03520 1.12820 1.08839 -2.03140 -0.01589 3.14057 3.11685 -0.00988 0.01620 -3.13659 -3.12963 0.00076 -2.96450 0.18089 0.15739 -2.98040 0.00000 -3.13032 3.12667 -0.00366 2.94758 -0.15555 -0.17891 3.00114 0.86646 -1.18714 2.98956 -2.29185 1.93773 -0.16875 1.93328 -1.21830 -1.24891 1.88269 -1.01141 -3.12678 1.05085 2.14139 0.02601 -2.07954</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000004 0.007088 0.000862</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.154914e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</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">794</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">766</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">766</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1208</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2868.5591192572</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0621441089</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C18H25N5O5</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">0.2408192 0.1450234 0.1137438</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 766 RedAO= T EigKep= 1.97D-06 NBF= 766</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 763 1.00D-06 EigRej= 8.30D-07 NBFU= 763</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 785 785 785 785 785 MxSgAt= 53 MxSgA2= 53.</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">-1351.07397631652</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1351.07397632</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">1.345662714774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.895167276629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329925132199e+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=  2831155200 LenX=  2829872798 LenY=  2829241568</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435)</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">16446 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= 2831155200 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= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 760000000 NMat= 159 IRICut= 397 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 6.85D-14 1.00D-09 XBig12= 2.89D+02 6.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 6.85D-14 1.00D-09 XBig12= 7.82D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 6.85D-14 1.00D-09 XBig12= 6.87D-01 5.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 6.85D-14 1.00D-09 XBig12= 3.97D-03 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 4 Test12= 6.85D-14 1.00D-09 XBig12= 1.05D-05 1.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 5 Test12= 6.85D-14 1.00D-09 XBig12= 1.72D-08 7.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 6 Test12= 6.85D-14 1.00D-09 XBig12= 1.99D-11 3.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.85D-14 1.00D-09 XBig12= 2.57D-14 1.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 991 with 162 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 385.45 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">391.155 36.890 422.067 -36.315 -8.897 343.118</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">415.722 43.523 451.453 -46.133 -14.488 395.401</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT132061.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-05-18T06:08:32.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-19.18143 -19.17962 -19.17848 -19.16863 -19.10244 -14.38181 -14.37937 -14.36922 -14.36349 -14.34365 -10.28599 -10.23579 -10.23199 -10.23108 -10.22634 -10.22541 -10.21488 -10.21213 -10.20682 -10.19774 -10.19564 -10.19216 -10.18026 -10.17785 -10.17687 -10.17614 -10.16961 -10.16856 -1.11004 -1.10866 -1.10386 -1.09175 -1.05091 -0.93448 -0.92624 -0.89825 -0.88399 -0.87113 -0.86038 -0.77567 -0.76205 -0.73729 -0.73510 -0.72997 -0.70747 -0.69043 -0.68194 -0.67986 -0.64359 -0.62765 -0.60601 -0.59936 -0.58344 -0.57516 -0.55448 -0.53533 -0.52915 -0.52273 -0.51322 -0.49768 -0.48887 -0.48570 -0.47702 -0.47422 -0.47093 -0.46939 -0.46600 -0.46268 -0.45737 -0.45426 -0.45077 -0.43848 -0.43522 -0.42473 -0.42280 -0.42028 -0.41686 -0.40971 -0.40343 -0.39781 -0.39680 -0.39015 -0.38847 -0.38576 -0.37719 -0.37672 -0.37176 -0.36949 -0.36376 -0.35672 -0.35524 -0.34811 -0.30424 -0.30042 -0.29807 -0.29325 -0.28185 -0.27702 -0.27645 -0.26703 -0.25988 -0.25275 -0.25099 -0.24027</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="659">-0.06529 -0.05770 -0.02207 -0.02089 -0.01522 0.00212 0.01018 0.01239 0.01627 0.02571 0.02855 0.03130 0.03173 0.03412 0.03923 0.04116 0.04540 0.04889 0.05306 0.05418 0.05481 0.05766 0.06297 0.06453 0.06585 0.06993 0.07104 0.07286 0.07787 0.08249 0.08374 0.08868 0.09210 0.09541 0.09686 0.09711 0.10221 0.10345 0.10679 0.10765 0.11366 0.11871 0.11916 0.12263 0.12384 0.12615 0.12810 0.13100 0.13398 0.13604 0.14159 0.14283 0.14643 0.15113 0.15133 0.15352 0.15679 0.15774 0.16110 0.16580 0.16867 0.17356 0.17381 0.17448 0.17742 0.17872 0.18192 0.18333 0.18583 0.18888 0.19019 0.19458 0.19547 0.19725 0.20196 0.20229 0.20477 0.20686 0.20871 0.21207 0.21288 0.21769 0.21996 0.22139 0.22447 0.22604 0.22921 0.23212 0.23377 0.23504 0.23694 0.23963 0.24078 0.24720 0.25025 0.25326 0.25554 0.25802 0.25961 0.26313 0.26799 0.26960 0.27002 0.27172 0.27367 0.27766 0.27893 0.28332 0.28551 0.28999 0.29455 0.29651 0.30053 0.30361 0.30735 0.31073 0.31234 0.31502 0.31652 0.32074 0.32111 0.32265 0.32919 0.33273 0.33370 0.33763 0.33986 0.34117 0.34379 0.34890 0.35042 0.35692 0.35843 0.36062 0.36379 0.36651 0.36975 0.37214 0.37421 0.37857 0.38230 0.38564 0.39270 0.39558 0.39986 0.40254 0.40486 0.40874 0.41267 0.41798 0.42305 0.42772 0.43317 0.43632 0.44202 0.44551 0.44729 0.45560 0.46291 0.46516 0.46591 0.47189 0.48203 0.48852 0.49511 0.50146 0.50236 0.50829 0.51443 0.52280 0.52365 0.52749 0.53190 0.53831 0.54114 0.54877 0.55636 0.55897 0.55968 0.56772 0.57258 0.57630 0.58339 0.58648 0.59143 0.59592 0.59720 0.60041 0.60506 0.61083 0.61703 0.62470 0.63059 0.63477 0.63751 0.64639 0.65169 0.65427 0.65762 0.65963 0.66282 0.66744 0.67480 0.67938 0.68315 0.68667 0.69263 0.69609 0.69707 0.70233 0.70580 0.71021 0.71383 0.71852 0.72848 0.73187 0.73527 0.74116 0.74293 0.74556 0.75307 0.75467 0.75902 0.76168 0.76745 0.77136 0.77431 0.78099 0.78430 0.79179 0.79811 0.80212 0.80535 0.80927 0.81680 0.81924 0.82667 0.83392 0.83643 0.84104 0.84556 0.85660 0.86137 0.86417 0.87387 0.87765 0.88064 0.89282 0.90502 0.91419 0.92042 0.93203 0.93681 0.93989 0.94515 0.95766 0.96262 0.96683 0.96948 0.97462 0.98784 0.99427 1.00145 1.00579 1.01137 1.01776 1.02916 1.03505 1.04116 1.04739 1.05854 1.06310 1.06578 1.06682 1.07732 1.08308 1.09395 1.09703 1.10255 1.10824 1.11486 1.12110 1.12503 1.13111 1.14406 1.14829 1.15782 1.16740 1.17805 1.18224 1.19154 1.19437 1.20575 1.21187 1.22108 1.22542 1.23378 1.23487 1.24820 1.26943 1.27662 1.28581 1.29517 1.30519 1.32349 1.33413 1.33559 1.33715 1.34556 1.35587 1.36617 1.37260 1.37673 1.38332 1.39624 1.40746 1.41145 1.42374 1.43402 1.44366 1.44557 1.44957 1.45806 1.46252 1.46504 1.47336 1.47586 1.48125 1.48856 1.49957 1.50474 1.50650 1.51533 1.52297 1.52600 1.53564 1.54250 1.55226 1.55635 1.56294 1.56547 1.57244 1.57473 1.58184 1.58431 1.58911 1.59431 1.59918 1.60120 1.60590 1.61048 1.61606 1.62342 1.63043 1.63429 1.64273 1.65099 1.65701 1.66110 1.66791 1.66865 1.67492 1.67810 1.69349 1.70187 1.70276 1.70609 1.71511 1.71948 1.73091 1.73305 1.73986 1.74362 1.75165 1.76251 1.76635 1.77078 1.77770 1.77906 1.78655 1.79406 1.79966 1.80339 1.82073 1.82330 1.83286 1.83497 1.84245 1.84896 1.86811 1.86902 1.87729 1.88624 1.89959 1.90223 1.91029 1.91727 1.92129 1.93523 1.93657 1.94292 1.94657 1.95709 1.96859 1.98108 1.98829 1.99134 1.99408 2.00489 2.00740 2.01034 2.01936 2.02920 2.03809 2.05117 2.05903 2.06685 2.07547 2.08211 2.09010 2.10015 2.10240 2.11527 2.12511 2.12866 2.13458 2.14313 2.14827 2.15272 2.16447 2.16807 2.17693 2.18990 2.19158 2.19965 2.20970 2.22383 2.25153 2.26895 2.27366 2.30262 2.31356 2.32404 2.33999 2.34531 2.35244 2.36274 2.37262 2.39072 2.40666 2.41789 2.42963 2.43481 2.44151 2.44258 2.45158 2.45953 2.46930 2.47190 2.48337 2.48644 2.49701 2.50282 2.50637 2.51278 2.51499 2.52204 2.53155 2.53699 2.54507 2.54838 2.55700 2.56101 2.57110 2.57602 2.58397 2.59305 2.59361 2.59896 2.60998 2.61577 2.62618 2.63099 2.63911 2.64507 2.65947 2.66176 2.66851 2.68587 2.68927 2.69457 2.70485 2.71123 2.71944 2.73058 2.73637 2.73857 2.74835 2.76338 2.77204 2.77979 2.79631 2.80468 2.80778 2.81059 2.81524 2.83252 2.84353 2.84804 2.85154 2.86259 2.86601 2.87819 2.88397 2.88880 2.89764 2.90620 2.91927 2.92523 2.93010 2.93983 2.94913 2.95970 2.98316 2.98882 3.00623 3.01657 3.01953 3.02646 3.02985 3.03066 3.04324 3.04485 3.05490 3.06193 3.07469 3.07755 3.10103 3.11082 3.12990 3.13623 3.13923 3.14425 3.15712 3.17062 3.17419 3.21064 3.22910 3.23375 3.23996 3.27265 3.29348 3.32554 3.34831 3.37543 3.38640 3.39670 3.40604 3.43107 3.43439 3.43813 3.45630 3.50104 3.54327 3.57048 3.58776 3.59811 3.60860 3.62669 3.66226 3.69323 3.76079 3.78761 3.78891 3.79074 3.80247 3.80475 3.81173 3.82148 3.82296 3.82840 3.83987 3.84558 3.86032 3.87684 3.89608 3.92369 3.95094 3.97509 3.99979 4.01734 4.02298 4.03159 4.04660 4.07409 4.09078 4.10775 4.12573 4.12953 4.13913 4.17267 4.19254 4.25409 4.31037 4.35276 4.37658 4.39857 4.42692 4.46899 4.71063 4.71847 4.72849 4.80080 4.85814 4.87562 5.00843 5.02713 5.04890 5.10837 5.16567 5.21821 5.27990 5.45794 5.48415 5.50511 5.51567 5.72450 5.74105 5.75310 5.80870 5.84920 23.65487 23.86773 23.87814 23.88267 23.91045 23.92879 23.92924 23.93854 23.94941 23.95467 23.96003 23.98294 23.99399 24.01530 24.03917 24.08670 24.10392 24.19137 35.55615 35.56624 35.59281 35.61773 35.66124 49.91133 49.92836 49.94995 49.98259 50.05663</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.263797 0.241077 -0.422729 0.057686 0.089959 -0.432372 -0.185069 -0.283990 -0.202133 -0.307477 0.835405 0.451737 -0.433826 -0.423870 -0.370049 0.023442 -0.293199 -0.310465 -0.509970 0.244756 0.214195 -0.743752 -0.422847 -0.251711 -0.629497 -0.311572 -0.247226 -0.281672 0.185685 0.225898 0.150779 0.155118 0.159664 0.161172 0.313855 0.194054 0.204285 0.182475 0.173074 0.178325 0.187597 0.200451 0.186082 0.199502 0.188305 0.169885 0.177978 0.166897 0.169930 0.181515 0.195832 0.171431 0.161585</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.263797 0.241077 -0.422729 0.057686 0.089959 -0.432372 0.128785 -0.283990 -0.202133 -0.307477 0.835405 0.451737 -0.022243 -0.273091 -0.214931 0.023442 -0.133535 -0.149293 -0.509970 0.244756 0.214195 -0.162938 -0.422847 0.287284 -0.043461 0.224596 0.271116 0.247176</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">-1.58874326e+00 -1.18099987e+00 7.25852975e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.91155054e+02 3.68900790e+01 4.22066563e+02 -3.63152080e+01 -8.89698030e+00 3.43117769e+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">-15.0120 -1.0963 -0.0009 -0.0006 0.0006 9.9011 17.4001 23.4410 34.7953</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">17.1859 23.0692 34.6975 41.3342 48.0980 48.5365 62.3873 69.4507 70.2913 74.6947 80.7960 94.7562 96.7184 103.4427 109.9020 119.0895 126.7176 132.2722 141.2140 146.4015 160.5818 171.7036 182.3059 184.2408 207.6919 223.8078 247.1991 267.2524 279.0793 298.2200 306.5890 313.2075 331.3647 340.9052 353.4495 372.1659 378.7610 384.4811 408.5252 421.0701 432.9284 450.0749 484.0917 496.0776 521.7252 528.3941 540.5635 602.0375 620.7771 634.4256 647.6183 700.9192 714.5812 726.8386 757.4698 767.1506 796.1635 801.4738 812.7367 853.9610 883.1956 888.8889 910.1241 937.1255 949.1026 970.1787 992.5287 999.1375 1008.0751 1015.8343 1028.9455 1033.9711 1044.7828 1049.1098 1050.3143 1053.6410 1060.3810 1072.0225 1096.8550 1115.0993 1140.3313 1148.4178 1170.3289 1174.5060 1175.1080 1186.4893 1187.8917 1207.3060 1213.6721 1214.7273 1218.4808 1241.9676 1263.0255 1279.9109 1303.9442 1321.7948 1327.7880 1384.6905 1394.4890 1397.6606 1405.4694 1449.6554 1462.0009 1462.5105 1462.7429 1463.8895 1467.7042 1469.4697 1469.5670 1469.8904 1470.8893 1473.1465 1474.1774 1475.2383 1480.8314 1485.7997 1486.5076 1492.6495 1493.4116 1516.3115 1552.0130 1609.3209 1639.4912 1642.6337 1649.8734 1652.1717 1673.2420 1692.4891 3021.8316 3025.4924 3028.3488 3033.0397 3033.1095 3044.6978 3052.9616 3087.7339 3089.9369 3096.6203 3099.9023 3102.5443 3109.8854 3110.8476 3130.9962 3134.6849 3137.8655 3139.1285 3147.0366 3156.5168 3162.1768 3171.8927 3182.8063 3192.6875 3606.9961</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">4.6444 4.3935 3.5361 3.0490 3.6568 4.7359 2.7214 1.4676 3.1079 2.1971 2.5817 1.9885 2.3806 2.5454 2.8776 2.9452 2.4691 2.0466 1.9727 1.4905 2.5601 1.8958 1.8423 2.1497 3.0488 3.4650 3.9980 3.9622 4.7937 4.5539 5.3417 3.4625 4.0453 5.1390 4.8883 4.8564 7.0351 4.5767 3.9962 6.2207 3.8938 4.0443 4.6448 1.3208 3.3923 3.8728 3.6904 4.9763 6.2702 5.2246 5.0591 6.0686 5.0374 3.5178 1.4904 4.7615 5.8581 3.4111 3.5895 4.5867 4.1457 1.5165 6.1603 4.3086 4.3035 1.5187 3.5408 4.3184 1.3382 4.2478 2.0763 2.1149 1.7516 3.0155 2.8851 4.1910 3.8535 2.8594 2.6571 3.7547 2.0170 1.2925 1.2658 1.2659 1.2679 1.1152 1.7021 1.5865 1.6122 1.7949 2.0095 2.2896 3.3566 1.4900 1.8005 4.0826 1.9719 3.8507 1.2106 1.2494 1.3405 1.2131 1.0656 1.1116 1.1199 1.1269 1.0815 1.0521 1.0534 1.0812 1.0385 1.5419 1.3672 1.1538 1.1035 1.0507 1.0526 1.0507 1.0702 2.3949 2.1780 6.1573 5.7984 12.0544 9.7217 10.4592 10.5593 10.7439 1.0304 1.0304 1.0312 1.0351 1.0372 1.0444 1.0616 1.1050 1.1002 1.1076 1.1086 1.1076 1.1040 1.0908 1.1049 1.1022 1.1024 1.1043 1.1037 1.1024 1.0876 1.0893 1.0934 1.0978 1.0786</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0008 0.0014 0.0025 0.0031 0.0050 0.0066 0.0062 0.0042 0.0090 0.0072 0.0099 0.0105 0.0131 0.0160 0.0205 0.0246 0.0234 0.0211 0.0232 0.0188 0.0389 0.0329 0.0361 0.0430 0.0775 0.1023 0.1439 0.1667 0.2200 0.2386 0.2958 0.2001 0.2617 0.3519 0.3598 0.3963 0.5946 0.3986 0.3930 0.6498 0.4300 0.4827 0.6413 0.1915 0.5440 0.6371 0.6354 1.0627 1.4236 1.2390 1.2501 1.7566 1.5155 1.0949 0.5038 1.6510 2.1878 1.2910 1.3970 1.9707 1.9053 0.7060 3.0065 2.2294 2.2840 0.8422 2.0551 2.5399 0.8012 2.5826 1.2952 1.3321 1.1265 1.9555 1.8752 2.7413 2.5529 1.9361 1.8835 2.7508 1.5453 1.0044 1.0215 1.0288 1.0316 0.9250 1.4151 1.3624 1.3992 1.5605 1.7578 2.0808 3.1548 1.4381 1.8037 4.2026 2.0483 4.3501 1.3870 1.4380 1.5601 1.5020 1.3420 1.4008 1.4118 1.4229 1.3726 1.3385 1.3404 1.3763 1.3238 1.9715 1.7506 1.4795 1.4257 1.3666 1.3704 1.3793 1.4062 3.2442 3.0910 9.3956 9.1828 19.1635 15.5917 16.8213 17.4183 18.1328 5.5436 5.5569 5.5719 5.6104 5.6221 5.7042 5.8301 6.2072 6.1889 6.2576 6.2768 6.2818 6.2907 6.2194 6.3820 6.3810 6.3951 6.4115 6.4401 6.4715 6.4077 6.4573 6.5261 6.5931 8.2680</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.3376 2.8221 0.3831 9.2173 0.9704 0.1822 3.3442 2.2606 12.2915 0.5781 7.8344 2.5767 7.8694 0.5906 1.8023 0.7522 2.5113 0.9465 0.6162 0.6946 2.1928 4.5457 3.0483 2.6279 3.4580 20.3025 17.3908 3.9215 3.1585 3.2027 2.4655 4.9327 6.9948 6.5687 5.9548 47.9816 31.8957 4.3351 8.9534 15.7678 14.3126 5.4947 24.2674 138.7257 13.9092 0.6573 1.6502 24.7454 4.9679 25.8692 5.2265 16.6456 12.2592 3.1343 123.1503 28.2392 25.4314 13.1974 4.8058 30.0016 162.7570 37.2189 266.9718 12.8738 1.3402 4.5212 83.2965 114.5186 9.0684 582.8392 37.2489 24.2145 57.1747 92.0599 378.0977 293.7582 53.2693 25.6567 91.7296 70.6903 10.4150 0.2949 1.4391 1.3659 1.3854 0.8123 5.3671 6.4039 13.0383 5.4839 6.4979 62.1916 2.9482 3.6096 38.8647 26.6738 17.2267 4.9679 19.2467 20.3661 29.3807 58.9436 14.8907 3.7977 3.7744 1.7800 6.2164 32.8714 6.9994 9.0651 17.3821 4.6602 15.5908 14.8232 17.3166 38.1465 39.3860 28.3790 9.7687 9.5698 411.6069 0.9059 11.5176 8.3352 357.8058 23.3870 255.3126 20.2421 80.6401 98.2465 78.0094 50.5349 5.1365 9.0458 64.5649 30.3185 9.5645 34.0844 43.4700 42.8674 8.5095 2.6248 21.3662 12.8142 16.7812 15.6662 12.8569 4.6547 3.8482 7.2242 20.8239 15.8702 108.8969</array>
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                  </atom>
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                        id="a50"
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                  </atom>
                  <atom elementType="H"
                        id="a51"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.11497"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C18H25N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.22309999999976</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/18C.5N.5O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;6;7;8;9;10;1;2;3;4;5;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/rA:53nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8928,-.8083,-1.7505;.4188,-.1087,2.0094;4.2487,-.7451,-.4857;-4.5403,-1.2757,.1445;-2.6315,2.6235,.3055;1.431,-.9267,1.5562;3.2695,-2.5519,.4737;-.3798,-.3683,-1.4022;-3.3008,-1.7967,-.1972;-2.2716,1.274,.3855;1.8711,1.3663,-1.097;2.1305,1.04,.2462;1.6913,.3165,-2.1698;1.7819,2.7132,-1.4563;2.2919,2.0601,1.1896;2.2185,-.3708,.7113;1.9623,3.7257,-.5166;2.2186,3.3979,.8128;3.3356,-1.2438,.1827;-1.098,-1.3066,-.8925;-2.4558,-.8779,-.5068;-.6359,-2.7219,-.7116;-2.814,.5763,-.536;4.2933,-3.4906,.0413;-3.7314,1.095,-1.6027;-.5268,-.8744,2.7724;-5.447,-2.3418,.4654;-1.8834,3.3651,1.2799;1.2469,.7606,-3.0642;2.6479,-.136,-2.4376;1.5595,2.9699,-2.4869;2.4799,1.7981,2.2242;1.8891,4.7642,-.8202;2.3505,4.1767,1.5556;2.4923,-2.8772,1.0313;.3377,-2.7289,-.2189;-.5101,-3.1994,-1.6885;-1.3471,-3.3008,-.127;4.0184,-4.4855,.3895;5.2698,-3.2243,.4551;4.3728,-3.5037,-1.0489;-4.6022,1.5795,-1.1525;-4.0679,.2907,-2.2559;-3.2073,1.8476,-2.2001;-1.2645,-.1522,3.12;-1.0112,-1.624,2.1416;-.0363,-1.3532,3.6244;-5.0768,-2.9172,1.3184;-5.5929,-2.9964,-.3983;-6.3855,-1.8515,.7249;-.8104,3.2762,1.09;-2.1999,4.4024,1.1617;-2.115,3.018,2.2914;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/orysastrobin/octano</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction orysastrobin CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</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">794</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">766</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">766</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1208</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2868.5591192572</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0621441089</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C18H25N5O5</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">0.2408192 0.1450234 0.1137438</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 766 RedAO= T EigKep= 1.97D-06 NBF= 766</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 763 1.00D-06 EigRej= 8.30D-07 NBFU= 763</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 785 785 785 785 785 MxSgAt= 53 MxSgA2= 53.</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">-1351.07397631664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000235</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">-1351.07397632</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.345662713180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.895167278103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329925135266e+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=  2831155200 LenX=  2829872798 LenY=  2829241568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1493S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-05-18T06:10:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-19.18143 -19.17962 -19.17848 -19.16863 -19.10244 -14.38181 -14.37937 -14.36922 -14.36349 -14.34365 -10.28599 -10.23579 -10.23199 -10.23108 -10.22634 -10.22541 -10.21488 -10.21213 -10.20682 -10.19774 -10.19564 -10.19216 -10.18026 -10.17785 -10.17687 -10.17614 -10.16961 -10.16856 -1.11004 -1.10866 -1.10386 -1.09175 -1.05091 -0.93448 -0.92624 -0.89825 -0.88399 -0.87113 -0.86038 -0.77567 -0.76205 -0.73729 -0.73510 -0.72997 -0.70747 -0.69044 -0.68194 -0.67986 -0.64359 -0.62765 -0.60601 -0.59936 -0.58344 -0.57516 -0.55448 -0.53533 -0.52915 -0.52273 -0.51322 -0.49768 -0.48887 -0.48570 -0.47702 -0.47422 -0.47093 -0.46939 -0.46600 -0.46268 -0.45737 -0.45426 -0.45077 -0.43848 -0.43522 -0.42473 -0.42280 -0.42028 -0.41686 -0.40971 -0.40343 -0.39781 -0.39680 -0.39015 -0.38847 -0.38576 -0.37719 -0.37672 -0.37176 -0.36949 -0.36376 -0.35672 -0.35524 -0.34811 -0.30424 -0.30042 -0.29807 -0.29325 -0.28185 -0.27702 -0.27645 -0.26703 -0.25988 -0.25275 -0.25099 -0.24027</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="659">-0.06529 -0.05770 -0.02207 -0.02089 -0.01522 0.00212 0.01018 0.01239 0.01627 0.02571 0.02855 0.03130 0.03173 0.03412 0.03923 0.04116 0.04540 0.04889 0.05306 0.05418 0.05481 0.05766 0.06297 0.06453 0.06585 0.06993 0.07104 0.07286 0.07787 0.08249 0.08374 0.08868 0.09210 0.09541 0.09686 0.09711 0.10221 0.10345 0.10679 0.10765 0.11366 0.11871 0.11916 0.12263 0.12384 0.12615 0.12810 0.13100 0.13398 0.13604 0.14159 0.14283 0.14643 0.15113 0.15133 0.15352 0.15679 0.15774 0.16110 0.16580 0.16867 0.17356 0.17381 0.17448 0.17742 0.17872 0.18192 0.18333 0.18583 0.18888 0.19019 0.19458 0.19547 0.19725 0.20196 0.20229 0.20477 0.20686 0.20871 0.21207 0.21288 0.21769 0.21996 0.22139 0.22447 0.22604 0.22921 0.23212 0.23377 0.23504 0.23694 0.23963 0.24078 0.24720 0.25025 0.25326 0.25554 0.25802 0.25961 0.26313 0.26799 0.26960 0.27002 0.27172 0.27367 0.27766 0.27893 0.28332 0.28551 0.28999 0.29455 0.29651 0.30053 0.30361 0.30735 0.31073 0.31234 0.31502 0.31652 0.32074 0.32111 0.32265 0.32919 0.33273 0.33370 0.33763 0.33986 0.34117 0.34379 0.34890 0.35042 0.35692 0.35843 0.36062 0.36379 0.36651 0.36975 0.37214 0.37421 0.37857 0.38230 0.38564 0.39270 0.39558 0.39986 0.40254 0.40486 0.40874 0.41267 0.41798 0.42305 0.42772 0.43317 0.43632 0.44202 0.44551 0.44729 0.45560 0.46291 0.46516 0.46591 0.47189 0.48203 0.48852 0.49511 0.50146 0.50236 0.50829 0.51443 0.52280 0.52365 0.52749 0.53190 0.53831 0.54114 0.54877 0.55636 0.55897 0.55968 0.56772 0.57258 0.57630 0.58339 0.58648 0.59143 0.59592 0.59720 0.60041 0.60506 0.61083 0.61703 0.62470 0.63059 0.63477 0.63751 0.64639 0.65169 0.65427 0.65762 0.65963 0.66282 0.66744 0.67480 0.67938 0.68315 0.68667 0.69263 0.69609 0.69707 0.70233 0.70580 0.71021 0.71383 0.71852 0.72848 0.73187 0.73527 0.74116 0.74293 0.74556 0.75307 0.75467 0.75902 0.76168 0.76745 0.77136 0.77431 0.78099 0.78430 0.79179 0.79811 0.80212 0.80535 0.80927 0.81680 0.81924 0.82667 0.83392 0.83643 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1.70187 1.70276 1.70609 1.71511 1.71948 1.73091 1.73305 1.73986 1.74362 1.75165 1.76251 1.76635 1.77078 1.77770 1.77906 1.78655 1.79406 1.79966 1.80339 1.82073 1.82330 1.83286 1.83497 1.84245 1.84896 1.86811 1.86902 1.87729 1.88624 1.89959 1.90223 1.91029 1.91727 1.92129 1.93523 1.93657 1.94292 1.94657 1.95709 1.96859 1.98108 1.98829 1.99134 1.99408 2.00489 2.00740 2.01034 2.01936 2.02920 2.03809 2.05117 2.05903 2.06685 2.07547 2.08211 2.09010 2.10015 2.10240 2.11527 2.12511 2.12866 2.13458 2.14313 2.14827 2.15272 2.16447 2.16807 2.17693 2.18990 2.19158 2.19965 2.20970 2.22383 2.25153 2.26895 2.27366 2.30262 2.31356 2.32404 2.33999 2.34531 2.35244 2.36274 2.37262 2.39072 2.40666 2.41789 2.42963 2.43481 2.44151 2.44258 2.45158 2.45953 2.46930 2.47190 2.48337 2.48644 2.49701 2.50282 2.50637 2.51278 2.51499 2.52204 2.53155 2.53699 2.54507 2.54838 2.55700 2.56101 2.57110 2.57602 2.58397 2.59305 2.59361 2.59896 2.60998 2.61577 2.62618 2.63099 2.63911 2.64507 2.65947 2.66176 2.66851 2.68587 2.68927 2.69457 2.70485 2.71123 2.71944 2.73058 2.73637 2.73857 2.74835 2.76338 2.77204 2.77979 2.79631 2.80468 2.80778 2.81059 2.81524 2.83252 2.84353 2.84804 2.85154 2.86259 2.86601 2.87819 2.88397 2.88880 2.89764 2.90620 2.91927 2.92523 2.93010 2.93983 2.94913 2.95970 2.98316 2.98882 3.00623 3.01657 3.01953 3.02646 3.02985 3.03066 3.04324 3.04485 3.05490 3.06193 3.07469 3.07755 3.10103 3.11082 3.12990 3.13623 3.13923 3.14425 3.15712 3.17062 3.17419 3.21064 3.22910 3.23375 3.23996 3.27265 3.29348 3.32554 3.34831 3.37543 3.38640 3.39670 3.40604 3.43107 3.43439 3.43813 3.45630 3.50104 3.54327 3.57048 3.58776 3.59811 3.60860 3.62669 3.66226 3.69323 3.76079 3.78761 3.78891 3.79074 3.80247 3.80475 3.81173 3.82148 3.82296 3.82840 3.83987 3.84558 3.86032 3.87684 3.89608 3.92369 3.95094 3.97509 3.99979 4.01734 4.02298 4.03159 4.04660 4.07409 4.09078 4.10775 4.12573 4.12953 4.13913 4.17267 4.19254 4.25409 4.31037 4.35276 4.37658 4.39857 4.42692 4.46899 4.71063 4.71847 4.72849 4.80080 4.85814 4.87562 5.00843 5.02713 5.04890 5.10837 5.16567 5.21821 5.27990 5.45794 5.48415 5.50511 5.51567 5.72450 5.74105 5.75310 5.80870 5.84920 23.65487 23.86773 23.87814 23.88267 23.91045 23.92879 23.92924 23.93854 23.94941 23.95467 23.96003 23.98294 23.99399 24.01530 24.03917 24.08670 24.10392 24.19137 35.55615 35.56624 35.59281 35.61773 35.66124 49.91133 49.92836 49.94995 49.98259 50.05663</array>
                     <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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.263797 0.241077 -0.422729 0.057686 0.089960 -0.432372 -0.185069 -0.283990 -0.202133 -0.307476 0.835405 0.451737 -0.433826 -0.423870 -0.370049 0.023441 -0.293199 -0.310465 -0.509970 0.244756 0.214195 -0.743752 -0.422847 -0.251711 -0.629497 -0.311572 -0.247226 -0.281671 0.185685 0.225898 0.150779 0.155118 0.159664 0.161172 0.313855 0.194054 0.204285 0.182475 0.173074 0.178325 0.187597 0.200451 0.186082 0.199502 0.188305 0.169885 0.177978 0.166897 0.169930 0.181515 0.195832 0.171431 0.161585</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0382 -3.0018 1.8449</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3592</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.6790 -134.0031 -152.1803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1369 3.5082 -3.8457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.3915 18.2844 0.1072 1.1369 3.5082 -3.8457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-233.3507 -15.8772 11.5195 33.9796 -97.6058 31.7106 -12.0173 9.8581 24.7065 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7456.9097 -3738.2574 -1571.4997 89.7615 78.2618 -146.9401 22.0518 -50.0596 -21.6866 -1682.4629 -1494.8411 -923.1714 -46.7628 -14.7056 10.6032</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="659">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-CIBELES2-069</scalar>
                           <formula concise="C 18.0 H 25.0 N 5.0 O 5.0" formalCharge="0">
                              <atomArray count="18.0 25.0 5.0 5.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2022-05-18T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction orysastrobin CONF20 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
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               <bondArray/>
               <formula concise="C18H25N5O5"/>
               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi" inline="InChI=1/18C.5N.5O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;6;7;8;9;10;1;2;3;4;5;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/rA:53nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8928,-.8083,-1.7505;.4188,-.1087,2.0094;4.2487,-.7451,-.4857;-4.5403,-1.2757,.1445;-2.6315,2.6235,.3055;1.431,-.9267,1.5562;3.2695,-2.5519,.4737;-.3798,-.3683,-1.4022;-3.3008,-1.7967,-.1972;-2.2716,1.274,.3855;1.8711,1.3663,-1.097;2.1305,1.04,.2462;1.6913,.3165,-2.1698;1.7819,2.7132,-1.4563;2.2919,2.0601,1.1896;2.2185,-.3708,.7113;1.9623,3.7257,-.5166;2.2186,3.3979,.8128;3.3356,-1.2438,.1827;-1.098,-1.3066,-.8925;-2.4558,-.8779,-.5068;-.6359,-2.7219,-.7116;-2.814,.5763,-.536;4.2933,-3.4906,.0413;-3.7314,1.095,-1.6027;-.5268,-.8744,2.7724;-5.447,-2.3418,.4654;-1.8834,3.3651,1.2799;1.2469,.7606,-3.0642;2.6479,-.136,-2.4376;1.5595,2.9699,-2.4869;2.4799,1.7981,2.2242;1.8891,4.7642,-.8202;2.3505,4.1767,1.5556;2.4923,-2.8772,1.0313;.3377,-2.7289,-.2189;-.5101,-3.1994,-1.6885;-1.3471,-3.3008,-.127;4.0184,-4.4855,.3895;5.2698,-3.2243,.4551;4.3728,-3.5037,-1.0489;-4.6022,1.5795,-1.1525;-4.0679,.2907,-2.2559;-3.2073,1.8476,-2.2001;-1.2645,-.1522,3.12;-1.0112,-1.624,2.1416;-.0363,-1.3532,3.6244;-5.0768,-2.9172,1.3184;-5.5929,-2.9964,-.3983;-6.3855,-1.8515,.7249;-.8104,3.2762,1.09;-2.1999,4.4024,1.1617;-2.115,3.018,2.2914;</scalar>
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                  <module cmlx:templateRef="l1.end">
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum orysastrobin CONF20 octanol</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
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                            dictRef="x:x"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
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                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2868.5591192572</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0621441089</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
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                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C18H25N5O5</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">0.2408192 0.1450234 0.1137438</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 766 RedAO= T EigKep= 1.97D-06 NBF= 766</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 763 1.00D-06 EigRej= 8.30D-07 NBFU= 763</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 785 785 785 785 785 MxSgAt= 53 MxSgA2= 53.</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">-1351.07397631664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.07397631643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000205</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">-1351.07397632</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.345662713180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.895167278103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329925135266e+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=  2831155200 LenX=  2829872798 LenY=  2829241568</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="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.1762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">296.88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63243</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28706</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1350.92050360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.3187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">287.09</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14444</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13496</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.59637</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15359</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10833</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.3708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">283.66</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11226</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18727</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63688</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.4616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">277.89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17581</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15805</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10019</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.36001</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23656</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27062</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10628</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14920</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12469</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">272.13</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.2390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18828</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11773</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22898</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15765</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14318</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10188</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.37726</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12635</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.38444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">268.43</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37220</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.27860</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14500</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11127</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16373</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21139</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17130</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29411</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">266.77</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11898</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14416</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10315</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11707</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40144</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17997</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.36999</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16303</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">261.72</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16135</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47360</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33155</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25991</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">258.10</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57168</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24335</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16729</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10029</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">254.49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35714</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19043</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14218</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19008</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26711</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19646</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14009</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27063</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16425</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT48178.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-05-18T07:00:31.000</scalar>
               </property>
               <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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.263797 0.241077 -0.422729 0.057686 0.089960 -0.432372 -0.185069 -0.283990 -0.202133 -0.307476 0.835405 0.451737 -0.433826 -0.423870 -0.370049 0.023441 -0.293199 -0.310465 -0.509970 0.244756 0.214195 -0.743752 -0.422847 -0.251711 -0.629497 -0.311572 -0.247226 -0.281671 0.185685 0.225898 0.150779 0.155118 0.159664 0.161172 0.313855 0.194054 0.204285 0.182475 0.173074 0.178325 0.187597 0.200451 0.186082 0.199502 0.188305 0.169885 0.177978 0.166897 0.169930 0.181515 0.195832 0.171431 0.161585</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
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                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H25N5O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=n-Octanol)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                        id="a15"
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                        id="a21"
                        x3="-2.455757"
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                  </atom>
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                        id="a22"
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                        id="a23"
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                  </atom>
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                        id="a24"
                        x3="4.293341"
                        y3="-3.490559"
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                  </atom>
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                        id="a25"
                        x3="-3.731395"
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                        id="a26"
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                  </atom>
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                        id="a32"
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                        id="a36"
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               <formula concise="C18H25N5O5"/>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/18C.5N.5O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;6;7;8;9;10;1;2;3;4;5;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/rA:53nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8928,-.8083,-1.7505;.4188,-.1087,2.0094;4.2487,-.7451,-.4857;-4.5403,-1.2757,.1445;-2.6315,2.6235,.3055;1.431,-.9267,1.5562;3.2695,-2.5519,.4737;-.3798,-.3683,-1.4022;-3.3008,-1.7967,-.1972;-2.2716,1.274,.3855;1.8711,1.3663,-1.097;2.1305,1.04,.2462;1.6913,.3165,-2.1698;1.7819,2.7132,-1.4563;2.2919,2.0601,1.1896;2.2185,-.3708,.7113;1.9623,3.7257,-.5166;2.2186,3.3979,.8128;3.3356,-1.2438,.1827;-1.098,-1.3066,-.8925;-2.4558,-.8779,-.5068;-.6359,-2.7219,-.7116;-2.814,.5763,-.536;4.2933,-3.4906,.0413;-3.7314,1.095,-1.6027;-.5268,-.8744,2.7724;-5.447,-2.3418,.4654;-1.8834,3.3651,1.2799;1.2469,.7606,-3.0642;2.6479,-.136,-2.4376;1.5595,2.9699,-2.4869;2.4799,1.7981,2.2242;1.8891,4.7642,-.8202;2.3505,4.1767,1.5556;2.4923,-2.8772,1.0313;.3377,-2.7289,-.2189;-.5101,-3.1994,-1.6885;-1.3471,-3.3008,-.127;4.0184,-4.4855,.3895;5.2698,-3.2243,.4551;4.3728,-3.5037,-1.0489;-4.6022,1.5795,-1.1525;-4.0679,.2907,-2.2559;-3.2073,1.8476,-2.2001;-1.2645,-.1522,3.12;-1.0112,-1.624,2.1416;-.0363,-1.3532,3.6244;-5.0768,-2.9172,1.3184;-5.5929,-2.9964,-.3983;-6.3855,-1.8515,.7249;-.8104,3.2762,1.09;-2.1999,4.4024,1.1617;-2.115,3.018,2.2914;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/orysastrobin/octano</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point orysastrobin CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1485</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">1317</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1317</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1899</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1485</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2868.5591192572</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0621441089</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C18H25N5O5</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">0.2408192 0.1450234 0.1137438</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1317 RedAO= T EigKep= 1.11D-06 NBF= 1317</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1314 1.00D-06 EigRej= 4.32D-07 NBFU= 1314</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1443 1443 1443 1443 1443 MxSgAt= 53 MxSgA2= 53.</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">-1351.08095557079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16372572457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082770153779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16385619548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130470913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16408998580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233790319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413163302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041647223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413807984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006446819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413838022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413849559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413849853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413849890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413849904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.16413849963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000585</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">-1351.16413850</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.345240668998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.895161838913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.330251578076e+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=  2831155200 LenX=  2826707358 LenY=  2824500648</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42592.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-05-18T07:44:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-19.18107 -19.17922 -19.17769 -19.16840 -19.10114 -14.38026 -14.37776 -14.36772 -14.36225 -14.34212 -10.28282 -10.23298 -10.22934 -10.22846 -10.22408 -10.22315 -10.21269 -10.20995 -10.20482 -10.19600 -10.19390 -10.19042 -10.17864 -10.17623 -10.17529 -10.17460 -10.16826 -10.16682 -1.10619 -1.10465 -1.09981 -1.08810 -1.04715 -0.93199 -0.92297 -0.89529 -0.88075 -0.86785 -0.85802 -0.77370 -0.76018 -0.73588 -0.73331 -0.72803 -0.70554 -0.68857 -0.67999 -0.67798 -0.64191 -0.62609 -0.60449 -0.59763 -0.58159 -0.57331 -0.55246 -0.53342 -0.52755 -0.52102 -0.51158 -0.49630 -0.48754 -0.48437 -0.47589 -0.47312 -0.46956 -0.46828 -0.46473 -0.46169 -0.45619 -0.45319 -0.44953 -0.43704 -0.43387 -0.42362 -0.42156 -0.41963 -0.41525 -0.40891 -0.40248 -0.39677 -0.39588 -0.38921 -0.38749 -0.38468 -0.37628 -0.37588 -0.37083 -0.36877 -0.36286 -0.35561 -0.35442 -0.34683 -0.30314 -0.29926 -0.29719 -0.29225 -0.28098 -0.27609 -0.27578 -0.26662 -0.25934 -0.25212 -0.25033 -0.23916</array>
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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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.255648 -0.152266 -0.889270 -0.276467 -0.355504 -0.727533 -0.775843 -0.499946 -0.732880 -0.644486 0.733765 0.956840 0.116808 -0.716959 -0.525643 0.560644 -0.392436 -0.320386 0.575225 0.498047 0.056630 -0.428436 0.721835 -0.097506 -0.290997 -0.245656 -0.135477 -0.196588 0.148508 0.184304 0.147161 0.158969 0.153674 0.154485 0.289607 0.233933 0.179917 0.173088 0.150906 0.152086 0.167208 0.178972 0.166976 0.186787 0.173353 0.194147 0.165242 0.162704 0.163288 0.155692 0.287378 0.150813 0.160935</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0564 -2.8940 1.7754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.0702 -134.4778 -152.2735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5634 3.6488 -3.7414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.7964 17.7960 0.0003 0.5634 3.6488 -3.7414</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-232.1786 -16.3197 11.0804 33.4562 -92.9488 31.1291 -11.6828 9.2017 23.6192 -0.1679</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7448.3396 -3752.0986 -1575.0260 78.7562 79.9628 -151.3304 20.0879 -47.7431 -20.1584 -1690.6426 -1494.0178 -925.5713 -46.4274 -12.3435 9.3242</array>
                  </list>
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