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               <parameter dictRef="cc:degfreedom">
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                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 12 15 26 7 22 12 6 15 25 16 24 9 10 11 32 33 34 35 36 37 38 39 40 13 18 19 15 16 24 23 20 21 22 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 27 28 29 54 30 55 31 56 31 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4494 1.3293 1.3367 1.3774 1.3705 1.4026 1.2041 1.3375 1.3422 1.4394 1.3147 1.2706 1.5249 1.525 1.5243 1.0909 1.0875 1.0912 1.0873 1.0909 1.0917 1.0908 1.0898 1.0911 1.4857 1.3923 1.391 1.3816 1.4155 1.4413 1.4884 1.3923 1.3879 1.5054 1.3814 1.0817 1.3844 1.0805 1.0843 1.0808 1.0956 1.0935 1.091 1.0879 1.0912 1.0907 1.0866 1.0899 1.0863 1.3852 1.3856 1.3884 1.0827 1.3835 1.0815 1.3844 1.0822 1.3881 1.0815 1.0815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 15 7 6 6 15 5 3 1 1 1 9 9 10 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 4 12 12 18 15 15 16 2 2 5 6 6 14 20 20 21 13 13 20 13 13 21 17 17 18 17 17 19 3 3 3 17 17 45 16 16 16 47 47 48 7 7 14 5 5 5 51 51 52 2 2 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">12 26 22 15 25 25 16 24 9 10 11 10 11 11 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 13 13 18 19 19 16 24 24 5 14 14 14 23 23 21 22 22 20 41 41 21 42 42 18 43 43 19 44 44 17 45 46 45 46 46 47 48 49 48 49 49 14 50 50 51 52 53 52 53 53 27 28 28 29 54 54 30 55 55 31 56 56 31 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">123.0559 118.5318 109.9342 111.7923 120.1385 127.9268 105.9143 111.6332 110.8788 111.1845 102.8802 111.6509 110.0138 109.8921 109.2881 112.3937 110.9918 107.8541 107.5261 108.6213 112.5042 109.1896 111.0549 107.9197 108.6266 107.3683 111.2701 110.1703 111.3323 107.8803 108.1874 107.8656 125.0806 111.6229 123.2899 118.2051 122.8112 118.9722 103.4844 128.8749 127.6249 121.0766 131.4346 107.4778 111.3219 121.0673 127.6107 118.8165 118.808 122.3292 120.1929 119.559 120.2441 120.6403 120.293 119.0659 120.9099 119.7314 119.3586 120.4566 120.333 119.2056 114.6798 110.5542 104.9072 109.8192 109.235 107.2884 111.605 110.096 111.5722 108.0175 107.4004 107.9958 121.2052 121.3357 117.4558 110.0489 111.0734 108.6025 108.9091 109.2261 108.9515 122.444 116.5166 120.9845 118.9804 121.0609 119.9587 119.317 119.6527 121.0281 120.7399 119.1448 120.1153 120.5393 119.4078 120.0424 119.4334 120.2654 120.2854</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">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|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">12 12 12 8 8 26 26 15 15 22 7 7 7 15 25 6 6 25 25 6 6 6 15 15 15 5 5 3 3 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 1 1 4 4 12 12 19 19 12 12 18 18 16 16 24 24 15 15 24 24 15 15 16 16 6 6 6 14 14 14 21 21 22 22 20 20 22 22 20 20 20 21 21 21 13 13 41 41 13 13 42 42 2 2 28 28 2 2 27 27 26 26 54 54 26 26 55 55 27 27 56 56 28 28 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">8 8 8 12 12 15 15 26 26 7 22 22 22 6 6 15 15 15 15 25 25 25 25 25 25 16 16 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 24 24 24 24 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 10 11 4 13 5 14 27 28 24 17 45 46 16 16 2 14 2 14 51 52 53 51 52 53 14 23 14 50 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 19 18 19 20 41 20 41 21 42 21 42 2 5 2 5 6 23 6 23 7 50 7 50 47 48 49 47 48 49 18 43 18 43 19 44 19 44 3 45 46 3 45 46 17 43 17 43 17 44 17 44 29 54 29 54 30 55 30 55 31 56 31 56 31 57 31 57 30 58 30 58 29 58 29 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">61.8697 -62.9733 179.449 2.206 -178.6977 -110.2726 71.0991 26.9796 -155.6949 -178.0969 -74.8502 49.9564 165.3137 -1.0127 -177.0105 -178.0447 0.8771 -2.4334 176.4885 -158.098 81.2168 -38.5801 26.6147 -94.0704 146.1326 0.7523 -179.3708 179.5455 0.2272 170.663 -69.633 52.2379 -64.7581 54.9459 176.8168 57.5311 177.2352 -60.894 69.5754 -170.6342 -52.4266 -54.8325 64.9579 -176.8345 -177.1915 -57.4011 60.8065 -60.3831 -179.9868 60.3878 57.8057 -61.798 178.5766 -178.8702 61.5261 -58.0993 -171.6537 7.0956 7.4616 -173.7891 178.0019 -1.2787 -0.7966 179.9228 -178.913 0.7475 -0.1729 179.4876 178.3946 -0.3737 -0.2313 -178.9996 -0.2405 179.8925 178.4088 -1.4581 4.9554 -175.7007 -173.3574 5.9864 -118.6806 1.2627 121.1573 61.1747 -178.882 -58.9874 -0.4169 179.6473 177.1673 -2.7685 -0.5582 -179.7557 -178.053 2.7495 167.2672 42.0745 -75.3334 -15.2378 -140.4305 102.1616 1.1004 -178.9635 -179.624 0.3122 0.8556 -179.938 -178.8091 0.3974 176.6217 -3.3664 -0.5868 179.4251 -176.5436 3.9935 0.8238 -178.6392 -0.0897 179.9545 179.8986 -0.0573 -0.3862 -179.2124 179.0692 0.243 0.5155 179.0747 -179.5291 -0.9699 -0.2747 -178.8336 178.544 -0.0149</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">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|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">875</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">844</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1332</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">875</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3096.7905995131</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 844 RedAO= T EigKep= 1.34D-06 NBF= 844</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 839 1.00D-06 EigRej= 9.99D-07 NBFU= 839</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 30 out of a maximum of 303</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="168">0.00038 0.00148 0.00229 0.00333 0.00426 0.00445 0.00701 0.00920 0.01265 0.01504 0.01590 0.01648 0.01694 0.01757 0.01870 0.01920 0.02140 0.02212 0.02235 0.02240 0.02245 0.02260 0.02262 0.02266 0.02270 0.02271 0.02279 0.02286 0.02294 0.02298 0.02327 0.02343 0.02546 0.02602 0.02907 0.03067 0.03450 0.04210 0.04638 0.05461 0.05615 0.05674 0.05701 0.05719 0.05790 0.05846 0.06507 0.06943 0.07194 0.07298 0.07451 0.07516 0.07740 0.07863 0.08713 0.09574 0.12178 0.14830 0.15400 0.15737 0.15894 0.15945 0.15986 0.15992 0.15995 0.15995 0.15997 0.15998 0.15999 0.16000 0.16001 0.16001 0.16002 0.16014 0.16016 0.16021 0.16037 0.16045 0.16061 0.16075 0.16125 0.16165 0.16281 0.16869 0.20019 0.21988 0.22032 0.22043 0.22749 0.22996 0.23250 0.23678 0.24287 0.24489 0.24646 0.24892 0.24971 0.25010 0.25039 0.25114 0.25220 0.26045 0.26669 0.27591 0.28759 0.29755 0.30060 0.30419 0.32061 0.33607 0.33780 0.34149 0.34412 0.34551 0.34663 0.34680 0.34690 0.34693 0.34701 0.34716 0.34726 0.34769 0.34827 0.34883 0.34947 0.35062 0.35181 0.35223 0.35338 0.35500 0.35648 0.35707 0.35765 0.35789 0.35803 0.35833 0.35884 0.35921 0.36073 0.37910 0.39615 0.39968 0.40996 0.43004 0.43435 0.43658 0.43802 0.44680 0.45701 0.47112 0.47196 0.47536 0.47902 0.48103 0.48295 0.48456 0.50235 0.50438 0.51408 0.52802 0.54605 0.55781 0.58539 0.62165 0.63760 0.77131 1.02137 2.46979</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.25697107e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.346689e-09</scalar>
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                  </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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 12 15 26 7 22 12 6 15 25 16 24 9 10 11 32 33 34 35 36 37 38 39 40 13 18 19 15 16 24 23 20 21 22 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 27 28 29 54 30 55 31 56 31 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4765 1.348 1.3499 1.3969 1.4083 1.4244 1.2131 1.3595 1.3515 1.4507 1.3292 1.2801 1.5297 1.5304 1.528 1.0933 1.0886 1.0928 1.0884 1.0933 1.093 1.0922 1.0925 1.0925 1.4906 1.3986 1.3986 1.3925 1.4245 1.4444 1.4957 1.3983 1.3958 1.5129 1.3887 1.0831 1.3893 1.0813 1.0856 1.0824 1.0954 1.0943 1.0941 1.0905 1.0942 1.0918 1.0886 1.0913 1.0909 1.3904 1.3905 1.3954 1.083 1.3905 1.0826 1.3915 1.0843 1.3952 1.0834 1.0825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 15 7 6 6 15 5 3 1 1 1 9 9 10 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 4 12 12 18 15 15 16 2 2 5 6 6 14 20 20 21 13 13 20 13 13 21 17 17 18 17 17 19 3 3 3 17 17 45 16 16 16 47 47 48 7 7 14 5 5 5 51 51 52 2 2 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">12 26 22 15 25 25 16 24 9 10 11 10 11 11 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 13 13 18 19 19 16 24 24 5 14 14 14 23 23 21 22 22 20 41 41 21 42 42 18 43 43 19 44 44 17 45 46 45 46 46 47 48 49 48 49 49 14 50 50 51 52 53 52 53 53 27 28 28 29 54 54 30 55 55 31 56 56 31 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">122.0907 118.3655 109.2645 111.657 120.6142 127.7214 105.5851 110.5776 109.9092 110.0775 102.336 112.3369 110.9205 110.8143 109.2845 111.2453 110.1451 108.8504 108.2663 108.9879 111.2802 109.2046 110.3951 108.8539 108.9934 108.0416 110.4895 110.0585 110.4885 108.6641 108.484 108.6009 124.5307 111.7417 123.7175 118.0385 122.5914 119.3182 103.7119 129.11 127.1755 120.8108 131.5449 107.6242 111.4181 120.824 127.755 119.1322 119.5934 121.2557 120.142 118.8112 121.0344 120.3254 119.4672 120.1954 120.614 119.7465 119.6348 120.4623 119.299 120.2194 114.2952 109.741 103.9354 110.2876 110.0593 108.2051 111.2738 109.667 111.3177 108.4626 107.5518 108.4699 121.8363 120.1275 118.0355 108.4241 109.8246 109.5881 109.7438 109.9079 109.3382 122.5178 116.038 121.4018 118.809 120.3832 120.8059 119.0999 119.1025 121.7914 120.62 119.228 120.1511 120.4692 119.4915 120.0223 119.5979 120.2303 120.1393</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">12 12 12 8 8 26 26 15 15 22 7 7 7 15 25 6 6 25 25 6 6 6 15 15 15 5 5 3 3 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 1 1 4 4 12 12 19 19 12 12 18 18 16 16 24 24 15 15 24 24 15 15 16 16 6 6 6 14 14 14 21 21 22 22 20 20 22 22 20 20 20 21 21 21 13 13 41 41 13 13 42 42 2 2 28 28 2 2 27 27 26 26 54 54 26 26 55 55 27 27 56 56 28 28 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">8 8 8 12 12 15 15 26 26 7 22 22 22 6 6 15 15 15 15 25 25 25 25 25 25 16 16 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 24 24 24 24 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">9 10 11 4 13 5 14 27 28 24 17 45 46 16 16 2 14 2 14 51 52 53 51 52 53 14 23 14 50 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 19 18 19 20 41 20 41 21 42 21 42 2 5 2 5 6 23 6 23 7 50 7 50 47 48 49 47 48 49 18 43 18 43 19 44 19 44 3 45 46 3 45 46 17 43 17 43 17 44 17 44 29 54 29 54 30 55 30 55 31 56 31 56 31 57 31 57 30 58 30 58 29 58 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">61.9296 -62.3159 179.831 1.2784 -179.8468 -107.4782 74.3721 19.622 -162.7142 -176.1916 -70.9297 53.5539 169.0873 -0.6327 -179.7127 -178.0929 0.4543 0.9062 179.4534 -178.2977 61.7955 -58.3312 2.7832 -117.1235 122.7497 0.5652 179.991 -179.6104 0.6876 171.936 -67.8456 53.116 -65.1388 55.0796 176.0412 59.4963 179.7147 -59.3237 67.0925 -172.7149 -54.0686 -55.738 64.4547 -176.899 179.5684 -60.239 58.4073 -60.1197 179.8716 59.942 57.0599 -62.9488 177.1216 -177.4471 62.5442 -57.3854 -174.8154 2.5441 4.0703 -178.5703 176.6665 -2.0642 -0.782 -179.5128 -177.062 1.6815 0.265 179.0085 178.2392 -0.0935 -1.1903 -179.523 -0.3015 -179.6777 179.143 -0.2333 5.844 -174.448 -173.4604 6.2476 -118.6697 1.3339 121.3745 60.6541 -179.3423 -59.3017 0.0483 179.2588 178.4963 -2.2932 -0.5685 -178.9735 -178.9899 2.6052 159.9698 35.7776 -83.5349 -21.616 -145.8083 94.8792 0.6287 -178.5827 179.3308 0.1194 0.4124 178.8026 -178.322 0.0683 177.2219 -3.2789 -0.3187 179.1805 -177.1917 3.7061 0.5003 -178.6018 -0.121 179.5297 -179.618 0.0327 -0.2439 -178.7439 178.8332 0.3331 0.369 178.3002 -179.2785 -1.3474 -0.184 -178.1171 178.3081</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0688455228</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">C24H27N3O4</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="4.227611"
                                 y3="-0.436495"
                                 z3="0.668191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.016084"
                                 y3="-0.687224"
                                 z3="-1.451153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.831765"
                                 y3="2.974366"
                                 z3="0.626574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.020039"
                                 y3="0.746209"
                                 z3="-1.072536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.876195"
                                 y3="-1.58786"
                                 z3="-0.3697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.696817"
                                 y3="-1.354396"
                                 z3="0.660386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.411345"
                                 y3="1.831706"
                                 z3="0.140025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.390944"
                                 y3="-1.280544"
                                 z3="0.855204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.612074"
                                 y3="-0.447678"
                                 z3="1.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.652455"
                                 y3="-2.139573"
                                 z3="-0.37744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.98358"
                                 y3="-2.165778"
                                 z3="2.027378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.159625"
                                 y3="0.508283"
                                 z3="-0.264514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.867165"
                                 y3="1.238949"
                                 z3="-0.210468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.100244"
                                 y3="0.235979"
                                 z3="0.576727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.915534"
                                 y3="-0.655118"
                                 z3="-0.462801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.240526"
                                 y3="-0.269454"
                                 z3="1.246066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.43399"
                                 y3="2.618004"
                                 z3="-0.231451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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2.23791 2.25255 2.25437 2.26936 2.28768 2.29952 2.30926 2.31908 2.33219 2.34770 2.36053 2.36559 2.37802 2.39917 2.41672 2.41873 2.42224 2.43645 2.43941 2.44829 2.45238 2.45532 2.46340 2.46541 2.48512 2.48661 2.49521 2.49980 2.50414 2.51254 2.51535 2.51906 2.52159 2.52510 2.53375 2.54047 2.54501 2.55347 2.55969 2.56662 2.57472 2.57733 2.58749 2.58863 2.59854 2.60166 2.60434 2.61717 2.64267 2.64472 2.65386 2.66036 2.66644 2.67724 2.67804 2.68763 2.69384 2.69940 2.71209 2.72226 2.72919 2.73537 2.74643 2.75331 2.75678 2.76531 2.77081 2.77292 2.77603 2.78334 2.78657 2.78944 2.79768 2.80557 2.80893 2.81545 2.82066 2.83025 2.83403 2.84502 2.84776 2.85576 2.86805 2.87344 2.87917 2.90602 2.91252 2.91598 2.92133 2.93435 2.95000 2.95317 2.96132 2.96738 2.97519 2.97705 2.98557 2.99544 2.99703 3.00015 3.00556 3.01348 3.01777 3.02280 3.03838 3.04809 3.06032 3.07333 3.07933 3.09005 3.09229 3.11260 3.11697 3.13600 3.14694 3.15062 3.16075 3.16658 3.17686 3.18447 3.22235 3.23489 3.23853 3.24754 3.26860 3.27489 3.28229 3.30384 3.31580 3.36162 3.37906 3.40023 3.40409 3.41619 3.42387 3.44529 3.46519 3.48227 3.49901 3.54925 3.55867 3.56507 3.58736 3.59169 3.61421 3.61907 3.65277 3.67417 3.70335 3.71506 3.72028 3.73144 3.74894 3.77783 3.77905 3.78911 3.79428 3.79755 3.82949 3.83333 3.83619 3.85520 3.85695 3.86182 3.88390 3.90097 3.93862 3.96141 4.00950 4.01578 4.04091 4.04707 4.06093 4.08590 4.13600 4.15747 4.17452 4.17968 4.20626 4.22109 4.23161 4.27614 4.28223 4.28838 4.30592 4.34439 4.39803 4.44999 4.45922 4.63151 4.80131 4.86741 4.87909 5.02976 5.11233 5.11557 5.13563 5.19802 5.29569 5.42169 5.45977 5.52738 5.54166 5.75062 5.85712 5.94596 5.95945 23.65919 23.67490 23.75154 23.78048 23.88638 23.92550 23.94885 23.95646 23.97898 23.98262 23.98485 23.99266 24.00136 24.00489 24.01104 24.01893 24.02249 24.09163 24.10978 24.13043 24.13604 24.13833 24.22047 24.23175 35.55786 35.60457 35.63053 49.95286 49.95542 50.00973 50.07096</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">-0.2231 -1.5851 1.0523</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-188.3693 -175.3758 -177.5717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2452 9.6577 -1.6435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.9304 5.0631 2.8673 -8.2452 9.6577 -1.6435</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.2038 8.4850 1.6777 -5.9191 -59.1776 39.5584 -19.2026 8.2871 -18.4607 -31.5595</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16395.2341 -3458.9075 -1682.2754 -484.7911 437.7925 50.7084 -52.8225 -9.4186 -14.5029 -3171.8744 -2870.3172 -868.2346 161.0770 77.8603 1.2770</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">C24H27N3O4</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="4.161925"
                                 y3="-0.343006"
                                 z3="0.714486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.858527"
                                 y3="-0.768201"
                                 z3="-1.442942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.90558"
                                 y3="3.071599"
                                 z3="0.613038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.838753"
                                 y3="0.595426"
                                 z3="-1.235907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.762565"
                                 y3="-1.682956"
                                 z3="-0.415523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.660108"
                                 y3="-1.425877"
                                 z3="0.572651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.422756"
                                 y3="1.872184"
                                 z3="0.08656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.323308"
                                 y3="-1.242615"
                                 z3="0.862558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.605709"
                                 y3="-0.419709"
                                 z3="0.998125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.382203"
                                 y3="-2.222124"
                                 z3="-0.311787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.004831"
                                 y3="-1.975148"
                                 z3="2.165146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.040354"
                                 y3="0.503996"
                                 z3="-0.327135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.785198"
                                 y3="1.303728"
                                 z3="-0.244885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.096516"
                                 y3="0.225502"
                                 z3="0.489536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.820815"
                                 y3="-0.717112"
                                 z3="-0.497581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.263562"
                                 y3="-0.284892"
                                 z3="1.127284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.386351"
                                 y3="2.75384"
                                 z3="-0.245702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.47111"
                                 y3="2.14633"
                                 z3="-1.316142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.895067"
                                 y3="1.200403"
                                 z3="0.828993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.278992"
                                 y3="2.858525"
                                 z3="-1.316853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.708631"
                                 y3="1.92318"
                                 z3="0.828696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.889915"
                                 y3="3.566279"
                                 z3="-0.254556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.022269"
                                 y3="0.317717"
                                 z3="2.266708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.392374"
                                 y3="1.446373"
                                 z3="0.805651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.894949"
                                 y3="-2.866193"
                                 z3="-1.244271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.556525"
                                 y3="-1.084869"
                                 z3="-1.048186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.274574"
                                 y3="-1.724161"
                                 z3="0.153901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.550038"
                                 y3="-0.768168"
                                 z3="-1.953833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.049177"
                                 y3="-2.056291"
                                 z3="0.444541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.76361"
                                 y3="-1.109113"
                                 z3="-1.651405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.068827"
                                 y3="-1.755631"
                                 z3="-0.453297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.436336"
                                 y3="-1.08444"
                                 z3="1.250096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.840361"
                                 y3="0.100627"
                                 z3="0.071156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.49882"
                                 y3="0.314304"
                                 z3="1.80067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.601236"
                                 y3="-1.707016"
                                 z3="-1.245205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.165166"
                                 y3="-2.961729"
                                 z3="-0.124264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.432201"
                                 y3="-2.753088"
                                 z3="-0.412937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.919516"
                                 y3="-1.266102"
                                 z3="2.991491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.798727"
                                 y3="-2.688898"
                                 z3="2.397427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.061716"
                                 y3="-2.519437"
                                 z3="2.077022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.162508"
                                 y3="2.214018"
                                 z3="-2.147121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.127805"
                                 y3="0.537476"
                                 z3="1.650898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.03283"
                                 y3="3.492334"
                                 z3="-2.163198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.012008"
                                 y3="1.827153"
                                 z3="1.651551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.281551"
                                 y3="3.647225"
                                 z3="-1.274328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.694335"
                                 y3="4.576525"
                                 z3="0.117746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.411727"
                                 y3="1.306235"
                                 z3="2.005653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.86231"
                                 y3="-0.326045"
                                 z3="2.529583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.38668"
                                 y3="0.436047"
                                 z3="3.149514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.712892"
                                 y3="2.011082"
                                 z3="1.683356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.061361"
                                 y3="-2.891203"
                                 z3="-1.943947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.836883"
                                 y3="-2.829397"
                                 z3="-1.794201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.878598"
                                 y3="-3.757122"
                                 z3="-0.615024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.069719"
                                 y3="-1.951222"
                                 z3="0.853203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.808633"
                                 y3="-0.249837"
                                 z3="-2.868378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.27773"
                                 y3="-2.548058"
                                 z3="1.383466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.555381"
                                 y3="-0.847177"
                                 z3="-2.343031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.096813"
                                 y3="-1.991343"
                                 z3="-0.209432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C24H27N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/24C.3N.4O.27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;5;6;7;1;2;3;4;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/rA:58nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1619,-.343,.7145;-2.8585,-.7682,-1.4429;-1.9056,3.0716,.613;4.8388,.5954,-1.2359;-4.7626,-1.683,-.4155;-5.6601,-1.4259,.5727;-2.4228,1.8722,.0866;5.3233,-1.2426,.8626;6.6057,-.4197,.9981;5.3822,-2.2221,-.3118;5.0048,-1.9751,2.1651;4.0404,.504,-.3271;2.7852,1.3037,-.2449;-4.0965,.2255,.4895;-3.8208,-.7171,-.4976;-5.2636,-.2849,1.1273;.3864,2.7538,-.2457;2.4711,2.1463,-1.3161;1.8951,1.2004,.829;1.279,2.8585,-1.3169;.7086,1.9232,.8287;-.8899,3.5663,-.2546;-6.0223,.3177,2.2667;-3.3924,1.4464,.8057;-4.8949,-2.8662,-1.2443;-1.5565,-1.0849,-1.0482;-1.2746,-1.7242,.1539;-.55,-.7682,-1.9538;.0492,-2.0563,.4445;.7636,-1.1091,-1.6514;1.0688,-1.7556,-.4533;7.4363,-1.0844,1.2501;6.8404,.1006,.0712;6.4988,.3143,1.8007;5.6012,-1.707,-1.2452;6.1652,-2.9617,-.1243;4.4322,-2.7531,-.4129;4.9195,-1.2661,2.9915;5.7987,-2.6889,2.3974;4.0617,-2.5194,2.077;3.1625,2.214,-2.1471;2.1278,.5375,1.6509;1.0328,3.4923,-2.1632;.012,1.8272,1.6516;-1.2816,3.6472,-1.2743;-.6943,4.5765,.1177;-6.4117,1.3062,2.0057;-6.8623,-.326,2.5296;-5.3867,.436,3.1495;-3.7129,2.0111,1.6834;-4.0614,-2.8912,-1.9439;-5.8369,-2.8294,-1.7942;-4.8786,-3.7571,-.615;-2.0697,-1.9512,.8532;-.8086,-.2498,-2.8684;.2777,-2.5481,1.3835;1.5554,-.8472,-2.343;2.0968,-1.9913,-.2094;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2742442 0.0796336 0.0705767</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= 864 862 863 864 864 MxSgAt= 58 MxSgA2= 58.</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= 844 RedAO= T EigKep= 1.06D-06 NBF= 844</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 840 1.00D-06 EigRej= 9.66D-07 NBFU= 840</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= 867 866 866 867 867 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.77558831e-02 -6.23636956e-01 4.14025835e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006746823 -0.000888506 0.010913638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712695 -0.003188052 -0.011158316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072485 0.017501009 0.006381281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012531460 -0.002443822 -0.010072401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003078176 -0.011228058 -0.005569415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015089958 -0.005364547 0.010524814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435076 -0.014507191 -0.006379424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007935033 -0.004563457 0.004516731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004185235 0.003424396 -0.000811551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526788 -0.004390849 -0.003346527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096192 -0.001004760 0.004870718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008957243 0.004950598 -0.003572694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001616273 -0.000380376 0.000771572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307567 0.006895099 -0.000161059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001734723 0.001636295 -0.000339088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112641 0.012609521 0.004773266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880790 0.000839425 -0.000726320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002281696 -0.000192049 -0.005160109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116750 -0.000328772 0.005901702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000867604 0.001289737 -0.004874722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590318 0.000838204 0.004568094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006535503 0.003502325 -0.009645085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993931 0.002297383 0.002541408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009117442 -0.002586742 0.008666597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275849 -0.007950319 -0.001939954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006672743 -0.000453635 0.000570921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003067016 -0.000595574 0.004956654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740724 0.000286738 -0.005178102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787542 -0.001080935 0.005083527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670168 -0.000422696 -0.003911615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420538 -0.001052800 0.000812586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920157 -0.001286669 0.000993558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720549 -0.000158747 -0.001907592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666620 0.000876562 0.000544629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000810159 0.002238073 -0.001204137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321103 -0.000365875 0.001234488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822567 0.000412911 0.000275933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562912 0.001714947 -0.000645291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812878 -0.000873705 0.000326232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337647 -0.000267672 -0.001398634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629322 -0.000887560 0.000226083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001722478 -0.001049893 0.000094297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574358 0.000297557 -0.001122305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049462 0.000549140 -0.000408129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514898 -0.000776626 0.000314057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424224 0.001127952 0.000734025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000496271 0.001667833 -0.001465353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288795 -0.001488119 0.000559776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001709683 0.000839006 0.001102478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001146893 0.001816539 -0.000491176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392485 0.000923550 -0.001044340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001732148 0.000503603 -0.001562461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711700 -0.000374409 0.001964358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001525410 0.000440678 -0.000740992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001581353 0.000305620 -0.000182846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498230 -0.000186441 0.001482503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950056 0.000392400 -0.000880160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001202228 0.000161759 0.000193874</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017501009</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004216986</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">-1396.34918281934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918450566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001686317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918450986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</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">-1396.34918452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.390570328620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.436345785349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558383635762e+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=  1415577600 LenX=  1414029664 LenY=  1413263164</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">PT590932.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T03:14:47.000</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.142664 -0.059412 0.215893 -0.211159 0.132976 -0.070835 -0.446612 -0.165567 -0.428577 -0.343900 -0.451254 -0.112633 0.550592 1.529953 -0.241923 -0.389731 0.516927 -0.161941 -0.505995 -0.376691 -0.589721 -0.055744 -0.637993 -0.922786 -0.237137 0.417721 -0.296362 -0.233937 -0.667666 0.056445 0.024482 0.142813 0.183986 0.149945 0.184740 0.142188 0.141136 0.156430 0.149695 0.150086 0.141165 0.141371 0.113062 0.112708 0.152930 0.181849 0.157879 0.162666 0.152422 0.124307 0.172045 0.174023 0.178899 0.148685 0.122976 0.120047 0.118740 0.143133</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="112">-19.18399 -19.16803 -19.16181 -19.10628 -14.40180 -14.36038 -14.33359 -10.30225 -10.27685 -10.24994 -10.24633 -10.23045 -10.22114 -10.21775 -10.21097 -10.19229 -10.18750 -10.18508 -10.18326 -10.18197 -10.18193 -10.18186 -10.18071 -10.18026 -10.17837 -10.17608 -10.17606 -10.17422 -10.16983 -10.16490 -10.16349 -1.11361 -1.10211 -1.09175 -1.05540 -1.01907 -0.89276 -0.87060 -0.86689 -0.85877 -0.82308 -0.80296 -0.77906 -0.75849 -0.75511 -0.75443 -0.75106 -0.71034 -0.70336 -0.70132 -0.68817 -0.65238 -0.64580 -0.62525 -0.62043 -0.61911 -0.59148 -0.58687 -0.57099 -0.54789 -0.54192 -0.52303 -0.52070 -0.51340 -0.49926 -0.49461 -0.49200 -0.48212 -0.47780 -0.47546 -0.47497 -0.45684 -0.45433 -0.45059 -0.44479 -0.44205 -0.44057 -0.43600 -0.43346 -0.42967 -0.42633 -0.42191 -0.42110 -0.41131 -0.40980 -0.40143 -0.39746 -0.39652 -0.39333 -0.39135 -0.38456 -0.37746 -0.37276 -0.36711 -0.36607 -0.35972 -0.35651 -0.35327 -0.34962 -0.34693 -0.33922 -0.30603 -0.30185 -0.29834 -0.28567 -0.27594 -0.26557 -0.26232 -0.25705 -0.25540 -0.23875 -0.22602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="728">-0.05349 -0.04030 -0.02339 -0.01882 -0.00735 -0.00589 0.00130 0.00534 0.00993 0.01072 0.01498 0.02021 0.02425 0.02706 0.03051 0.03386 0.03654 0.03855 0.04190 0.04587 0.04823 0.04997 0.05286 0.05493 0.05580 0.05821 0.06103 0.06325 0.06559 0.06880 0.07261 0.07343 0.07821 0.07887 0.08159 0.08746 0.08831 0.09250 0.09359 0.09522 0.10055 0.10166 0.10345 0.10763 0.10872 0.11085 0.11630 0.11805 0.12086 0.12104 0.12350 0.12512 0.12739 0.13323 0.13443 0.13760 0.13967 0.14393 0.14499 0.14817 0.15019 0.15120 0.15524 0.15795 0.15871 0.16304 0.16539 0.16584 0.16992 0.17068 0.17156 0.17226 0.17682 0.17700 0.18051 0.18140 0.18507 0.18904 0.18950 0.19150 0.19326 0.19722 0.20152 0.20249 0.20329 0.20550 0.20862 0.21005 0.21176 0.21350 0.21522 0.21909 0.22041 0.22140 0.22291 0.22616 0.22701 0.23020 0.23398 0.23590 0.23791 0.23864 0.24016 0.24120 0.24371 0.24750 0.24871 0.25004 0.25194 0.25333 0.25498 0.25585 0.25780 0.25974 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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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.142977 -0.076038 0.203899 -0.196921 0.175304 -0.122801 -0.471864 -0.139789 -0.426657 -0.339298 -0.462232 -0.364384 0.712533 1.241590 -0.227206 -0.024728 0.533523 -0.130547 -0.475181 -0.452370 -0.527985 -0.077724 -0.633271 -0.958027 -0.261106 0.354335 -0.401645 -0.207697 -0.626829 0.136734 0.031925 0.142620 0.185706 0.150596 0.187675 0.142588 0.139737 0.158075 0.150593 0.150217 0.143386 0.140753 0.115441 0.118542 0.151522 0.181057 0.160306 0.163970 0.154219 0.128459 0.182267 0.179358 0.181844 0.155379 0.123086 0.121204 0.124408 0.138473</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">-5.79781466e-02 -6.08787676e-01 4.78864295e-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">-0.1474 -1.5474 1.2172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9742</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.2172 -175.7930 -177.6276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0046 4.4196 2.5850 -7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.4495 9.6992 -1.6228 -5.3652 -46.5014 47.1565 -20.8356 5.1543 -20.0889 -32.4333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15885.7283 -3668.3419 -1613.9261 -491.7136 371.7439 53.0560 -46.9603 -3.4187 -7.4602 -3145.9837 -2812.4216 -885.4861 153.9062 85.2211 6.3154</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <atom elementType="H"
                        id="a47"
                        x3="-6.411727"
                        y3="1.306235"
                        z3="2.005653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.86231"
                        y3="-0.326045"
                        z3="2.529583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.38668"
                        y3="0.436047"
                        z3="3.149514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.712892"
                        y3="2.011082"
                        z3="1.683356">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.061361"
                        y3="-2.891203"
                        z3="-1.943947">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.836883"
                        y3="-2.829397"
                        z3="-1.794201">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.878598"
                        y3="-3.757122"
                        z3="-0.615024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.069719"
                        y3="-1.951222"
                        z3="0.853203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.808633"
                        y3="-0.249837"
                        z3="-2.868378">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="0.27773"
                        y3="-2.548058"
                        z3="1.383466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="1.555381"
                        y3="-0.847177"
                        z3="-2.343031">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="2.096813"
                        y3="-1.991343"
                        z3="-0.209432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H27N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2744999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3N.4O.27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;5;6;7;1;2;3;4;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/rA:58nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1619,-.343,.7145;-2.8585,-.7682,-1.4429;-1.9056,3.0716,.613;4.8388,.5954,-1.2359;-4.7626,-1.683,-.4155;-5.6601,-1.4259,.5727;-2.4228,1.8722,.0866;5.3233,-1.2426,.8626;6.6057,-.4197,.9981;5.3822,-2.2221,-.3118;5.0048,-1.9751,2.1651;4.0404,.504,-.3271;2.7852,1.3037,-.2449;-4.0965,.2255,.4895;-3.8208,-.7171,-.4976;-5.2636,-.2849,1.1273;.3864,2.7538,-.2457;2.4711,2.1463,-1.3161;1.8951,1.2004,.829;1.279,2.8585,-1.3169;.7086,1.9232,.8287;-.8899,3.5663,-.2546;-6.0223,.3177,2.2667;-3.3924,1.4464,.8057;-4.8949,-2.8662,-1.2443;-1.5565,-1.0849,-1.0482;-1.2746,-1.7242,.1539;-.55,-.7682,-1.9538;.0492,-2.0563,.4445;.7636,-1.1091,-1.6514;1.0688,-1.7556,-.4533;7.4363,-1.0844,1.2501;6.8404,.1006,.0712;6.4988,.3143,1.8007;5.6012,-1.707,-1.2452;6.1652,-2.9617,-.1243;4.4322,-2.7531,-.4129;4.9195,-1.2661,2.9915;5.7987,-2.6889,2.3974;4.0617,-2.5194,2.077;3.1625,2.214,-2.1471;2.1278,.5375,1.6509;1.0328,3.4923,-2.1632;.012,1.8272,1.6516;-1.2816,3.6472,-1.2743;-.6943,4.5765,.1177;-6.4117,1.3062,2.0057;-6.8623,-.326,2.5296;-5.3867,.436,3.1495;-3.7129,2.0111,1.6834;-4.0614,-2.8912,-1.9439;-5.8369,-2.8294,-1.7942;-4.8786,-3.7571,-.615;-2.0697,-1.9512,.8532;-.8086,-.2498,-2.8684;.2777,-2.5481,1.3835;1.5554,-.8472,-2.343;2.0968,-1.9913,-.2094;</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 Fenpyroximate_Z CONF60 gas</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="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 14 14 14 12 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 2 2 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">5.6000000 5.6000000 5.6000000 5.6000000 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 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 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:  "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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 12 15 26 7 22 12 6 15 25 16 24 9 10 11 32 33 34 35 36 37 38 39 40 13 18 19 15 16 24 23 20 21 22 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 27 28 29 54 30 55 31 56 31 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4765 1.348 1.3499 1.3969 1.4083 1.4244 1.2131 1.3595 1.3515 1.4507 1.3292 1.2801 1.5297 1.5304 1.528 1.0933 1.0886 1.0928 1.0884 1.0933 1.093 1.0922 1.0925 1.0925 1.4906 1.3986 1.3986 1.3925 1.4245 1.4444 1.4957 1.3983 1.3958 1.5129 1.3887 1.0831 1.3893 1.0813 1.0856 1.0824 1.0954 1.0943 1.0941 1.0905 1.0942 1.0918 1.0886 1.0913 1.0909 1.3904 1.3905 1.3954 1.083 1.3905 1.0826 1.3915 1.0843 1.3952 1.0834 1.0825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 15 7 6 6 15 5 3 1 1 1 9 9 10 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 4 12 12 18 15 15 16 2 2 5 6 6 14 20 20 21 13 13 20 13 13 21 17 17 18 17 17 19 3 3 3 17 17 45 16 16 16 47 47 48 7 7 14 5 5 5 51 51 52 2 2 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">12 26 22 15 25 25 16 24 9 10 11 10 11 11 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 13 13 18 19 19 16 24 24 5 14 14 14 23 23 21 22 22 20 41 41 21 42 42 18 43 43 19 44 44 17 45 46 45 46 46 47 48 49 48 49 49 14 50 50 51 52 53 52 53 53 27 28 28 29 54 54 30 55 55 31 56 56 31 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">122.0907 118.3655 109.2645 111.657 120.6142 127.7214 105.5851 110.5776 109.9092 110.0775 102.336 112.3369 110.9205 110.8143 109.2845 111.2453 110.1451 108.8504 108.2663 108.9879 111.2802 109.2046 110.3951 108.8539 108.9934 108.0416 110.4895 110.0585 110.4885 108.6641 108.484 108.6009 124.5307 111.7417 123.7175 118.0385 122.5914 119.3182 103.7119 129.11 127.1755 120.8108 131.5449 107.6242 111.4181 120.824 127.755 119.1322 119.5934 121.2557 120.142 118.8112 121.0344 120.3254 119.4672 120.1954 120.614 119.7465 119.6348 120.4623 119.299 120.2194 114.2952 109.741 103.9354 110.2876 110.0593 108.2051 111.2738 109.667 111.3177 108.4626 107.5518 108.4699 121.8363 120.1275 118.0355 108.4241 109.8246 109.5881 109.7438 109.9079 109.3382 122.5178 116.038 121.4018 118.809 120.3832 120.8059 119.0999 119.1025 121.7914 120.62 119.228 120.1511 120.4692 119.4915 120.0223 119.5979 120.2303 120.1393</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">12 12 12 8 8 26 26 15 15 22 7 7 7 15 25 6 6 25 25 6 6 6 15 15 15 5 5 3 3 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 1 1 4 4 12 12 19 19 12 12 18 18 16 16 24 24 15 15 24 24 15 15 16 16 6 6 6 14 14 14 21 21 22 22 20 20 22 22 20 20 20 21 21 21 13 13 41 41 13 13 42 42 2 2 28 28 2 2 27 27 26 26 54 54 26 26 55 55 27 27 56 56 28 28 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">8 8 8 12 12 15 15 26 26 7 22 22 22 6 6 15 15 15 15 25 25 25 25 25 25 16 16 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 24 24 24 24 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 10 11 4 13 5 14 27 28 24 17 45 46 16 16 2 14 2 14 51 52 53 51 52 53 14 23 14 50 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 19 18 19 20 41 20 41 21 42 21 42 2 5 2 5 6 23 6 23 7 50 7 50 47 48 49 47 48 49 18 43 18 43 19 44 19 44 3 45 46 3 45 46 17 43 17 43 17 44 17 44 29 54 29 54 30 55 30 55 31 56 31 56 31 57 31 57 30 58 30 58 29 58 29 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">61.9296 -62.3159 179.831 1.2784 -179.8468 -107.4782 74.3721 19.622 -162.7142 -176.1916 -70.9297 53.5539 169.0873 -0.6327 -179.7127 -178.0929 0.4543 0.9062 179.4534 -178.2977 61.7955 -58.3312 2.7832 -117.1235 122.7497 0.5652 179.991 -179.6104 0.6876 171.936 -67.8456 53.116 -65.1388 55.0796 176.0412 59.4963 179.7147 -59.3237 67.0925 -172.7149 -54.0686 -55.738 64.4547 -176.899 179.5684 -60.239 58.4073 -60.1197 179.8716 59.942 57.0599 -62.9488 177.1216 -177.4471 62.5442 -57.3854 -174.8154 2.5441 4.0703 -178.5703 176.6665 -2.0642 -0.782 -179.5128 -177.062 1.6815 0.265 179.0085 178.2392 -0.0935 -1.1903 -179.523 -0.3015 -179.6777 179.143 -0.2333 5.844 -174.448 -173.4604 6.2476 -118.6697 1.3339 121.3745 60.6541 -179.3423 -59.3017 0.0483 179.2588 178.4963 -2.2932 -0.5685 -178.9735 -178.9899 2.6052 159.9698 35.7776 -83.5349 -21.616 -145.8083 94.8792 0.6287 -178.5827 179.3308 0.1194 0.4124 178.8026 -178.322 0.0683 177.2219 -3.2789 -0.3187 179.1805 -177.1917 3.7061 0.5003 -178.6018 -0.121 179.5297 -179.618 0.0327 -0.2439 -178.7439 178.8332 0.3331 0.369 178.3002 -179.2785 -1.3474 -0.184 -178.1171 178.3081 0.375</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="168">0.00032 0.00077 0.00129 0.00167 0.00259 0.00316 0.00357 0.00447 0.00521 0.00667 0.00882 0.01005 0.01223 0.01546 0.01622 0.01667 0.01698 0.01754 0.01764 0.01796 0.01987 0.02049 0.02163 0.02172 0.02223 0.02348 0.02476 0.02526 0.02588 0.02733 0.02818 0.02876 0.02966 0.03084 0.03595 0.03852 0.04052 0.04372 0.04456 0.04523 0.04550 0.04646 0.04655 0.04688 0.04823 0.05351 0.05699 0.05741 0.05833 0.06025 0.06055 0.06594 0.06945 0.07249 0.07801 0.09895 0.10331 0.10792 0.11146 0.11441 0.11476 0.11670 0.11962 0.12187 0.12206 0.12241 0.12263 0.12378 0.12441 0.12485 0.12694 0.12811 0.13033 0.13183 0.13921 0.14228 0.14559 0.14754 0.14864 0.15209 0.15507 0.15954 0.16699 0.17646 0.17711 0.17887 0.18119 0.18251 0.18555 0.18798 0.19216 0.19394 0.19428 0.19497 0.19566 0.19784 0.20097 0.20422 0.21069 0.21610 0.22936 0.24551 0.24596 0.25399 0.26165 0.26920 0.27761 0.27966 0.28475 0.30142 0.30732 0.31109 0.31373 0.31579 0.31718 0.32612 0.32886 0.32972 0.33261 0.33370 0.33490 0.33506 0.33539 0.33620 0.33721 0.33763 0.33802 0.33895 0.34109 0.34211 0.34517 0.34607 0.34782 0.34861 0.34883 0.35135 0.35427 0.35563 0.35754 0.35986 0.36025 0.36160 0.36238 0.36283 0.36610 0.36736 0.39032 0.40137 0.40390 0.40786 0.41533 0.43940 0.44398 0.44980 0.46286 0.46498 0.46629 0.46765 0.47036 0.47585 0.50246 0.51113 0.53711 0.54652 0.55510 0.69982 0.82321 2.30388</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.99 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041880 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="293">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="293">2.79017 2.54739 2.55100 2.63975 2.66126 2.69178 2.29247 2.56903 2.55392 2.74134 2.51178 2.41897 2.89079 2.89196 2.88749 2.06603 2.05718 2.06515 2.05675 2.06596 2.06548 2.06393 2.06462 2.06446 2.81674 2.64306 2.64307 2.63136 2.69193 2.72951 2.82643 2.64233 2.63764 2.85904 2.62418 2.04679 2.62532 2.04332 2.05156 2.04544 2.06998 2.06790 2.06750 2.06076 2.06778 2.06317 2.05715 2.06233 2.06142 2.62747 2.62768 2.63689 2.04653 2.62759 2.04574 2.62950 2.04898 2.63656 2.04742 2.04561 2.13089 2.06587 1.90702 1.94878 2.10511 2.22916 1.84281 1.92994 1.91828 1.92122 1.78610 1.96065 1.93593 1.93407 1.90737 1.94160 1.92239 1.89980 1.88960 1.90220 1.94221 1.90598 1.92676 1.89986 1.90229 1.88568 1.92840 1.92088 1.92839 1.89655 1.89340 1.89544 2.17347 1.95026 2.15928 2.06016 2.13962 2.08250 1.81011 2.25339 2.21963 2.10855 2.29589 1.87840 1.94461 2.10878 2.22975 2.07925 2.08730 2.11631 2.09687 2.07365 2.11245 2.10007 2.08510 2.09781 2.10511 2.08997 2.08802 2.10246 2.08216 2.09822 1.99483 1.91534 1.81402 1.92488 1.92090 1.88853 1.94209 1.91405 1.94286 1.89303 1.87713 1.89316 2.12645 2.09662 2.06011 1.89236 1.91680 1.91267 1.91539 1.91825 1.90831 2.13834 2.02525 2.11886 2.07361 2.10108 2.10846 2.07868 2.07873 2.12566 2.10522 2.08092 2.09703 2.10258 2.08552 2.09478 2.08738 2.09842 2.09683 1.08088 -1.08762 3.13864 0.02231 -3.13892 -1.87585 1.29804 0.34247 -2.83990 -3.07512 -1.23796 0.93469 2.95113 -0.01104 -3.13658 -3.10831 0.00793 0.01582 3.13205 -3.11188 1.07854 -1.01807 0.04858 -2.04419 2.14239 0.00987 3.14143 -3.13479 0.01200 3.00085 -1.18413 0.92705 -1.13689 0.96132 3.07250 1.03841 3.13661 -1.03539 1.17098 -3.01444 -0.94368 -0.97281 1.12495 -3.08747 3.13406 -1.05137 1.01940 -1.04929 3.13935 1.04619 0.99588 -1.09866 3.09136 -3.09704 1.09160 -1.00156 -3.05110 0.04440 0.07104 -3.11664 3.08341 -0.03603 -0.01365 -3.13309 -3.09032 0.02935 0.00462 3.12429 3.11086 -0.00163 -0.02077 -3.13327 -0.00526 -3.13597 3.12663 -0.00407 0.10200 -3.04469 -3.02746 0.10904 -2.07118 0.02328 2.11838 1.05861 -3.13011 -1.03501 0.00084 3.12866 3.11535 -0.04002 -0.00992 -3.12368 -3.12396 0.04547 2.79200 0.62444 -1.45796 -0.37727 -2.54483 1.65595 0.01097 -3.11686 3.12991 0.00208 0.00720 3.12069 -3.11231 0.00119 3.09311 -0.05723 -0.00556 3.12729 -3.09258 0.06468 0.00873 -3.11719 -0.00211 3.13338 -3.13493 0.00057 -0.00426 -3.11967 3.12123 0.00581 0.00644 3.11192 -3.12900 -0.02352 -0.00321 -3.10873 3.11206 0.00654</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="293">2.79014 2.54739 2.55101 2.63975 2.66125 2.69178 2.29248 2.56903 2.55392 2.74134 2.51178 2.41898 2.89080 2.89196 2.88750 2.06603 2.05718 2.06515 2.05675 2.06595 2.06548 2.06393 2.06462 2.06446 2.81674 2.64306 2.64307 2.63135 2.69193 2.72951 2.82643 2.64233 2.63764 2.85905 2.62418 2.04679 2.62531 2.04332 2.05156 2.04544 2.06998 2.06790 2.06749 2.06076 2.06779 2.06317 2.05715 2.06233 2.06142 2.62747 2.62768 2.63689 2.04653 2.62759 2.04574 2.62950 2.04898 2.63656 2.04742 2.04561 2.13088 2.06586 1.90704 1.94878 2.10512 2.22915 1.84281 1.92994 1.91828 1.92121 1.78611 1.96065 1.93593 1.93407 1.90737 1.94158 1.92240 1.89979 1.88961 1.90221 1.94221 1.90599 1.92673 1.89988 1.90228 1.88569 1.92840 1.92088 1.92839 1.89655 1.89340 1.89545 2.17347 1.95026 2.15928 2.06016 2.13962 2.08250 1.81011 2.25341 2.21962 2.10854 2.29589 1.87840 1.94461 2.10878 2.22975 2.07925 2.08728 2.11632 2.09687 2.07365 2.11245 2.10007 2.08509 2.09781 2.10511 2.08997 2.08802 2.10246 2.08216 2.09823 1.99484 1.91534 1.81402 1.92488 1.92089 1.88854 1.94210 1.91405 1.94285 1.89304 1.87713 1.89315 2.12645 2.09661 2.06011 1.89236 1.91680 1.91266 1.91539 1.91826 1.90831 2.13832 2.02526 2.11886 2.07361 2.10108 2.10847 2.07868 2.07872 2.12567 2.10521 2.08093 2.09703 2.10258 2.08553 2.09478 2.08738 2.09841 2.09683 1.08098 -1.08750 3.13876 0.02223 -3.13901 -1.87601 1.29791 0.34283 -2.83956 -3.07522 -1.23803 0.93462 2.95106 -0.01106 -3.13656 -3.10827 0.00794 0.01582 3.13203 -3.11175 1.07867 -1.01794 0.04874 -2.04402 2.14256 0.00988 3.14150 -3.13483 0.01197 3.00105 -1.18395 0.92723 -1.13670 0.96149 3.07267 1.03859 3.13678 -1.03522 1.17117 -3.01422 -0.94346 -0.97262 1.12517 -3.08725 3.13425 -1.05114 1.01962 -1.04917 3.13947 1.04630 0.99600 -1.09854 3.09147 -3.09692 1.09172 -1.00145 -3.05104 0.04447 0.07110 -3.11658 3.08341 -0.03603 -0.01365 -3.13309 -3.09032 0.02934 0.00462 3.12428 3.11083 -0.00163 -0.02075 -3.13320 -0.00528 -3.13604 3.12656 -0.00420 0.10192 -3.04477 -3.02745 0.10904 -2.07205 0.02243 2.11751 1.05780 -3.13091 -1.03582 0.00084 3.12865 3.11535 -0.04003 -0.00993 -3.12368 -3.12397 0.04546 2.79223 0.62467 -1.45773 -0.37704 -2.54460 1.65619 0.01098 -3.11685 3.12992 0.00209 0.00720 3.12070 -3.11229 0.00121 3.09307 -0.05726 -0.00558 3.12728 -3.09255 0.06472 0.00874 -3.11718 -0.00211 3.13339 -3.13493 0.00057 -0.00425 -3.11966 3.12123 0.00582 0.00645 3.11197 -3.12900 -0.02348 -0.00322 -3.10878 3.11204 0.00649</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">0.000006 0.000001 0.001978 0.000419</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">-3.580534e-09</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">875</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">844</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">844</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1332</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">875</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3091.1114868770</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">-0.0688504341</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">C24H27N3O4</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">0.2742442 0.0796336 0.0705767</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= 844 RedAO= T EigKep= 1.06D-06 NBF= 844</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 840 1.00D-06 EigRej= 9.66D-07 NBFU= 840</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= 867 866 866 867 867 MxSgAt= 58 MxSgA2= 58.</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">-1396.34918452341</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1396.34918452</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">1.390570329089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.436345784561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558383634505e+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=  1415577600 LenX=  1414029664 LenY=  1413263164</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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">18041 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= 1415577600 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= 710000000 NMat= 174 IRICut= 435 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 69.26% of shell-pairs survive, threshold= 0.20 IRatSp=69.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 3.92D+02 7.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.05D+02 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 9.40D-01 7.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 3.72D-03 4.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 7.99D-06 1.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">155 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 1.14D-08 7.87D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 1.53D-11 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 2.29D-14 1.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1082 with 177 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 320.64 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">404.228 -3.405 294.349 -25.610 -10.345 263.356</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">541.496 -2.985 446.603 -51.050 -37.913 467.897</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">PT253084.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T16:16:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.18399 -19.16803 -19.16181 -19.10628 -14.40180 -14.36038 -14.33359 -10.30225 -10.27685 -10.24994 -10.24633 -10.23045 -10.22114 -10.21775 -10.21097 -10.19229 -10.18750 -10.18508 -10.18326 -10.18197 -10.18193 -10.18186 -10.18071 -10.18026 -10.17837 -10.17608 -10.17606 -10.17422 -10.16983 -10.16490 -10.16349 -1.11361 -1.10211 -1.09175 -1.05541 -1.01907 -0.89276 -0.87060 -0.86689 -0.85877 -0.82308 -0.80296 -0.77906 -0.75849 -0.75511 -0.75443 -0.75106 -0.71034 -0.70336 -0.70132 -0.68817 -0.65238 -0.64580 -0.62525 -0.62043 -0.61911 -0.59148 -0.58687 -0.57099 -0.54789 -0.54192 -0.52303 -0.52070 -0.51340 -0.49926 -0.49461 -0.49200 -0.48212 -0.47780 -0.47546 -0.47497 -0.45684 -0.45433 -0.45059 -0.44479 -0.44205 -0.44057 -0.43600 -0.43346 -0.42967 -0.42633 -0.42191 -0.42110 -0.41131 -0.40980 -0.40143 -0.39746 -0.39652 -0.39333 -0.39135 -0.38456 -0.37746 -0.37276 -0.36711 -0.36607 -0.35972 -0.35651 -0.35327 -0.34962 -0.34693 -0.33922 -0.30603 -0.30185 -0.29834 -0.28567 -0.27594 -0.26557 -0.26232 -0.25705 -0.25540 -0.23875 -0.22602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="728">-0.05349 -0.04030 -0.02339 -0.01882 -0.00735 -0.00589 0.00130 0.00534 0.00993 0.01072 0.01498 0.02021 0.02425 0.02706 0.03051 0.03386 0.03654 0.03855 0.04190 0.04587 0.04823 0.04997 0.05286 0.05493 0.05580 0.05821 0.06103 0.06325 0.06559 0.06880 0.07261 0.07343 0.07821 0.07887 0.08159 0.08746 0.08831 0.09250 0.09359 0.09522 0.10055 0.10166 0.10345 0.10763 0.10872 0.11085 0.11630 0.11805 0.12086 0.12104 0.12350 0.12512 0.12739 0.13323 0.13443 0.13760 0.13967 0.14393 0.14499 0.14817 0.15019 0.15120 0.15524 0.15795 0.15871 0.16304 0.16539 0.16584 0.16992 0.17068 0.17156 0.17226 0.17682 0.17700 0.18051 0.18140 0.18507 0.18904 0.18950 0.19150 0.19326 0.19722 0.20152 0.20249 0.20329 0.20550 0.20862 0.21005 0.21176 0.21350 0.21522 0.21909 0.22041 0.22140 0.22291 0.22616 0.22701 0.23020 0.23398 0.23590 0.23791 0.23864 0.24016 0.24120 0.24371 0.24750 0.24871 0.25004 0.25194 0.25333 0.25498 0.25585 0.25780 0.25974 0.26061 0.26300 0.26556 0.26655 0.26807 0.27132 0.27334 0.27664 0.27827 0.28214 0.28400 0.28536 0.28860 0.29140 0.29289 0.29631 0.29789 0.30022 0.30473 0.30615 0.30715 0.31035 0.31362 0.31775 0.32093 0.32463 0.32793 0.32940 0.33008 0.33366 0.33449 0.33757 0.34113 0.34413 0.34975 0.35127 0.35427 0.35962 0.36146 0.36324 0.36635 0.36795 0.37145 0.37497 0.37771 0.37966 0.38050 0.38263 0.38484 0.38871 0.39288 0.39830 0.40306 0.40689 0.41415 0.41997 0.42501 0.42722 0.43451 0.43540 0.43967 0.44137 0.44869 0.45125 0.45473 0.46126 0.47111 0.48135 0.48282 0.48668 0.49147 0.49984 0.50347 0.51138 0.51550 0.51939 0.52162 0.52451 0.52593 0.53236 0.53422 0.53809 0.54098 0.54599 0.55092 0.55690 0.55945 0.56267 0.56990 0.57016 0.58010 0.58207 0.58536 0.58981 0.59593 0.59930 0.60221 0.60995 0.61534 0.61757 0.62206 0.62514 0.63278 0.63433 0.63740 0.63851 0.64402 0.64626 0.64714 0.65302 0.65559 0.65976 0.66229 0.66638 0.66842 0.67257 0.67422 0.67848 0.68028 0.68429 0.68793 0.69047 0.69786 0.69917 0.70276 0.70593 0.70993 0.71396 0.71852 0.72214 0.72664 0.72918 0.73139 0.73939 0.74081 0.74684 0.74783 0.75075 0.75752 0.76249 0.76385 0.76842 0.77200 0.77644 0.77957 0.78134 0.78594 0.79372 0.79849 0.80175 0.80535 0.80974 0.81301 0.81593 0.82869 0.83031 0.83975 0.84093 0.85062 0.85476 0.86153 0.86862 0.87345 0.87691 0.88384 0.88593 0.89194 0.89609 0.90100 0.91193 0.91560 0.92143 0.92390 0.93276 0.93489 0.93985 0.94214 0.94608 0.95944 0.96518 0.97016 0.97201 0.98240 0.98377 0.98742 0.99335 0.99952 1.00626 1.00703 1.01247 1.02096 1.02904 1.03553 1.03996 1.04483 1.05158 1.05754 1.06090 1.06963 1.07399 1.07876 1.08083 1.08989 1.09619 1.10123 1.10410 1.10674 1.11593 1.12463 1.12827 1.13942 1.14021 1.14897 1.14915 1.15740 1.16474 1.16725 1.17832 1.18182 1.20869 1.21395 1.21958 1.22748 1.23329 1.23770 1.24835 1.26369 1.27092 1.27850 1.28460 1.30048 1.30378 1.31569 1.32389 1.33034 1.33695 1.34369 1.35265 1.35832 1.37253 1.37483 1.38863 1.39043 1.40299 1.41483 1.43202 1.44605 1.44744 1.44990 1.45520 1.45743 1.46142 1.46759 1.46916 1.47307 1.48194 1.49316 1.49573 1.49908 1.50969 1.51781 1.52438 1.52640 1.53041 1.53144 1.54200 1.54615 1.55214 1.55470 1.55846 1.56309 1.56426 1.56814 1.57281 1.57710 1.57859 1.58335 1.58627 1.58818 1.59481 1.60029 1.60541 1.60917 1.62392 1.62724 1.63411 1.64017 1.64498 1.64993 1.66261 1.66530 1.66739 1.66975 1.67222 1.67752 1.68159 1.68958 1.69093 1.69821 1.70483 1.71029 1.72125 1.73132 1.73749 1.73995 1.74374 1.74946 1.75425 1.76214 1.76703 1.77066 1.78342 1.79166 1.79733 1.79879 1.80388 1.81776 1.82718 1.82906 1.84078 1.84279 1.84966 1.85098 1.85749 1.86180 1.87847 1.88353 1.89836 1.90594 1.91207 1.91996 1.92860 1.92972 1.93395 1.93685 1.94655 1.94855 1.95571 1.95765 1.96249 1.97224 1.97669 1.98760 1.99118 1.99333 1.99993 2.00651 2.00959 2.01041 2.01659 2.02650 2.03678 2.04042 2.04668 2.05533 2.06242 2.06559 2.07317 2.07929 2.08617 2.09086 2.09609 2.09726 2.10730 2.11451 2.11976 2.12544 2.13070 2.14133 2.15057 2.17293 2.18077 2.18916 2.20358 2.20457 2.21991 2.23172 2.23897 2.25040 2.26332 2.28840 2.29669 2.29809 2.30678 2.32546 2.34778 2.34983 2.35601 2.37131 2.38363 2.40454 2.41411 2.41868 2.42744 2.43540 2.44002 2.45423 2.45646 2.45925 2.46917 2.47557 2.48069 2.48835 2.49201 2.50353 2.50552 2.50804 2.51538 2.52215 2.52705 2.53043 2.53557 2.54405 2.54704 2.55627 2.56262 2.56722 2.57737 2.59037 2.59353 2.59898 2.60359 2.60680 2.60690 2.62781 2.63574 2.64331 2.64829 2.65310 2.65821 2.67014 2.68347 2.69198 2.69516 2.70438 2.71632 2.72544 2.72890 2.73394 2.74437 2.74674 2.75476 2.76153 2.76379 2.76803 2.77315 2.77866 2.78388 2.78508 2.79287 2.80077 2.80631 2.81129 2.82138 2.82936 2.83649 2.84522 2.85199 2.85974 2.86779 2.87531 2.89640 2.90218 2.91085 2.91313 2.92310 2.93898 2.94448 2.95228 2.95797 2.96117 2.96664 2.97052 2.97758 2.98668 2.99009 2.99537 2.99982 3.00999 3.01097 3.02968 3.03354 3.04558 3.05489 3.06144 3.06813 3.08298 3.10291 3.11098 3.12481 3.12820 3.13263 3.14289 3.14994 3.16130 3.18010 3.20408 3.21729 3.22188 3.23456 3.24601 3.25586 3.26079 3.28398 3.29234 3.34268 3.35971 3.37365 3.38704 3.39373 3.40845 3.42713 3.44435 3.46333 3.48664 3.53175 3.54233 3.54847 3.56250 3.57450 3.59269 3.60173 3.63198 3.65509 3.68355 3.69707 3.70231 3.71744 3.74055 3.76442 3.77121 3.78365 3.78935 3.79333 3.81363 3.82346 3.83709 3.85323 3.85507 3.85796 3.88633 3.89190 3.92218 3.95397 4.00368 4.00857 4.01977 4.04307 4.05357 4.07092 4.12829 4.14335 4.15689 4.17020 4.19889 4.20929 4.22188 4.25566 4.26904 4.27308 4.29482 4.33015 4.37234 4.43152 4.43510 4.62095 4.78508 4.85489 4.86489 5.00147 5.10832 5.11781 5.14237 5.18274 5.29520 5.41160 5.42964 5.48342 5.50237 5.71874 5.76240 5.91717 5.93206 23.65952 23.66657 23.73043 23.76636 23.86800 23.90010 23.92913 23.93559 23.96222 23.96836 23.97696 23.97884 23.98333 23.98514 23.99882 24.00186 24.01281 24.06474 24.08676 24.09279 24.10697 24.11604 24.19473 24.20463 35.53632 35.58364 35.60516 49.95103 49.95540 50.00111 50.06319</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.142977 -0.076038 0.203899 -0.196921 0.175304 -0.122801 -0.471864 -0.139789 -0.426657 -0.339298 -0.462232 -0.364384 0.712533 1.241590 -0.227207 -0.024728 0.533523 -0.130547 -0.475182 -0.452370 -0.527985 -0.077724 -0.633271 -0.958027 -0.261106 0.354336 -0.401646 -0.207697 -0.626829 0.136734 0.031925 0.142620 0.185706 0.150596 0.187675 0.142588 0.139737 0.158075 0.150593 0.150217 0.143386 0.140753 0.115441 0.118542 0.151522 0.181057 0.160306 0.163970 0.154219 0.128459 0.182267 0.179358 0.181844 0.155379 0.123086 0.121204 0.124408 0.138473</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N C C C C C C 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="31">0.142977 -0.076038 0.203899 -0.196921 0.175304 -0.122801 -0.471864 -0.139789 0.052265 0.130702 -0.003346 -0.364384 0.712533 1.241590 -0.227207 -0.024728 0.533523 0.012839 -0.334429 -0.336929 -0.409443 0.254856 -0.154777 -0.829567 0.282363 0.354336 -0.246267 -0.084611 -0.505625 0.261143 0.170397</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">-5.79776851e-02 -6.08787625e-01 4.78863818e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04228075e+02 -3.40515827e+00 2.94348890e+02 -2.56098783e+01 -1.03446819e+01 2.63355621e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                  <atom elementType="H"
                        id="a46"
                        x3="-0.694335"
                        y3="4.576525"
                        z3="0.117746">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.411727"
                        y3="1.306235"
                        z3="2.005653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.86231"
                        y3="-0.326045"
                        z3="2.529583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.38668"
                        y3="0.436047"
                        z3="3.149514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.712892"
                        y3="2.011082"
                        z3="1.683356">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.061361"
                        y3="-2.891203"
                        z3="-1.943947">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.836883"
                        y3="-2.829397"
                        z3="-1.794201">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.878598"
                        y3="-3.757122"
                        z3="-0.615024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.069719"
                        y3="-1.951222"
                        z3="0.853203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.808633"
                        y3="-0.249837"
                        z3="-2.868378">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="0.27773"
                        y3="-2.548058"
                        z3="1.383466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="1.555381"
                        y3="-0.847177"
                        z3="-2.343031">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="2.096813"
                        y3="-1.991343"
                        z3="-0.209432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H27N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2744999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3N.4O.27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;5;6;7;1;2;3;4;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/rA:58nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1619,-.343,.7145;-2.8585,-.7682,-1.4429;-1.9056,3.0716,.613;4.8388,.5954,-1.2359;-4.7626,-1.683,-.4155;-5.6601,-1.4259,.5727;-2.4228,1.8722,.0866;5.3233,-1.2426,.8626;6.6057,-.4197,.9981;5.3822,-2.2221,-.3118;5.0048,-1.9751,2.1651;4.0404,.504,-.3271;2.7852,1.3037,-.2449;-4.0965,.2255,.4895;-3.8208,-.7171,-.4976;-5.2636,-.2849,1.1273;.3864,2.7538,-.2457;2.4711,2.1463,-1.3161;1.8951,1.2004,.829;1.279,2.8585,-1.3169;.7086,1.9232,.8287;-.8899,3.5663,-.2546;-6.0223,.3177,2.2667;-3.3924,1.4464,.8057;-4.8949,-2.8662,-1.2443;-1.5565,-1.0849,-1.0482;-1.2746,-1.7242,.1539;-.55,-.7682,-1.9538;.0492,-2.0563,.4445;.7636,-1.1091,-1.6514;1.0688,-1.7556,-.4533;7.4363,-1.0844,1.2501;6.8404,.1006,.0712;6.4988,.3143,1.8007;5.6012,-1.707,-1.2452;6.1652,-2.9617,-.1243;4.4322,-2.7531,-.4129;4.9195,-1.2661,2.9915;5.7987,-2.6889,2.3974;4.0617,-2.5194,2.077;3.1625,2.214,-2.1471;2.1278,.5375,1.6509;1.0328,3.4923,-2.1632;.012,1.8272,1.6516;-1.2816,3.6472,-1.2743;-.6943,4.5765,.1177;-6.4117,1.3062,2.0057;-6.8623,-.326,2.5296;-5.3867,.436,3.1495;-3.7129,2.0111,1.6834;-4.0614,-2.8912,-1.9439;-5.8369,-2.8294,-1.7942;-4.8786,-3.7571,-.615;-2.0697,-1.9512,.8532;-.8086,-.2498,-2.8684;.2777,-2.5481,1.3835;1.5554,-.8472,-2.343;2.0968,-1.9913,-.2094;</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=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</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=1,74=-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=6/2</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 Fenpyroximate_Z CONF60 gas</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="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 14 14 14 12 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 2 2 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">5.6000000 5.6000000 5.6000000 5.6000000 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 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 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">875</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">844</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">844</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1332</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">875</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3091.1114868770</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">-0.0688504341</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">C24H27N3O4</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">0.2742442 0.0796336 0.0705767</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= 844 RedAO= T EigKep= 1.06D-06 NBF= 844</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 840 1.00D-06 EigRej= 9.66D-07 NBFU= 840</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= 867 866 866 867 867 MxSgAt= 58 MxSgA2= 58.</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">-1396.34918452342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000138</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">-1396.34918452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.390570328891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.436345784944e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558383635087e+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=  1415577600 LenX=  1414029664 LenY=  1413263164</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">PT2852S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T16:22:56.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.18399 -19.16803 -19.16181 -19.10628 -14.40180 -14.36038 -14.33359 -10.30225 -10.27685 -10.24994 -10.24633 -10.23045 -10.22114 -10.21775 -10.21097 -10.19229 -10.18750 -10.18508 -10.18326 -10.18197 -10.18193 -10.18186 -10.18071 -10.18026 -10.17837 -10.17608 -10.17606 -10.17422 -10.16983 -10.16490 -10.16349 -1.11361 -1.10211 -1.09175 -1.05541 -1.01907 -0.89276 -0.87060 -0.86689 -0.85877 -0.82308 -0.80296 -0.77906 -0.75849 -0.75511 -0.75443 -0.75106 -0.71034 -0.70336 -0.70132 -0.68817 -0.65238 -0.64580 -0.62525 -0.62043 -0.61911 -0.59148 -0.58687 -0.57099 -0.54789 -0.54192 -0.52303 -0.52070 -0.51340 -0.49926 -0.49461 -0.49200 -0.48212 -0.47780 -0.47546 -0.47497 -0.45684 -0.45433 -0.45059 -0.44479 -0.44205 -0.44057 -0.43600 -0.43346 -0.42967 -0.42633 -0.42191 -0.42110 -0.41131 -0.40980 -0.40143 -0.39746 -0.39652 -0.39333 -0.39135 -0.38456 -0.37746 -0.37276 -0.36711 -0.36607 -0.35972 -0.35651 -0.35327 -0.34962 -0.34693 -0.33922 -0.30603 -0.30185 -0.29834 -0.28567 -0.27594 -0.26557 -0.26232 -0.25705 -0.25540 -0.23875 -0.22602</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.142977 -0.076038 0.203899 -0.196921 0.175304 -0.122801 -0.471864 -0.139789 -0.426657 -0.339298 -0.462232 -0.364384 0.712533 1.241590 -0.227206 -0.024728 0.533523 -0.130547 -0.475181 -0.452370 -0.527985 -0.077724 -0.633271 -0.958027 -0.261106 0.354336 -0.401645 -0.207697 -0.626829 0.136734 0.031925 0.142620 0.185706 0.150596 0.187675 0.142588 0.139737 0.158075 0.150593 0.150217 0.143386 0.140753 0.115441 0.118542 0.151522 0.181057 0.160306 0.163970 0.154219 0.128459 0.182267 0.179358 0.181844 0.155379 0.123086 0.121204 0.124408 0.138473</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">-0.1474 -1.5474 1.2172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9742</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.2172 -175.7930 -177.6276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0046 4.4196 2.5850 -7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.4495 9.6992 -1.6228 -5.3652 -46.5014 47.1565 -20.8356 5.1543 -20.0889 -32.4333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15885.7282 -3668.3419 -1613.9260 -491.7136 371.7439 53.0560 -46.9603 -3.4187 -7.4602 -3145.9837 -2812.4216 -885.4861 153.9062 85.2211 6.3154</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="112">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34</scalar>
                           <formula concise="C 24.0 H 27.0 N 3.0 O 4.0" formalCharge="0">
                              <atomArray count="24.0 27.0 3.0 4.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-22T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Fenpyroximate_Z CONF60 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1396.3491845</scalar>
                           <scalar dataType="xsd:string">RMSD=4.471e-10</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.0177062,-0.3708251,0.6822537</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-4.2768441,2.3100366,1.9668074,-2.6957205,8.8291346,-0.7976289</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C24H27N3O4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2627724726</scalar>
                           <scalar dataType="xsd:string">0.0667581801</scalar>
                           <scalar dataType="xsd:string">0.6167166948</scalar>
                        </list>
                        <list type="molecule">
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                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
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                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">875</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3091.1114868770</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">-0.0688504341</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">C24H27N3O4</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">0.2742442 0.0796336 0.0705767</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= 844 RedAO= T EigKep= 1.06D-06 NBF= 844</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 840 1.00D-06 EigRej= 9.66D-07 NBFU= 840</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= 867 866 866 867 867 MxSgAt= 58 MxSgA2= 58.</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">-1396.34918452343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.34918452355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</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">-1396.34918452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.390570328891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.436345784945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558383635087e+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=  1415577600 LenX=  1414029664 LenY=  1413263164</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">4.1618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">297.91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0073</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">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70361</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1396.19624188</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">4.4360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">279.49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0205</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67340</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16233</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">4.5589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">271.96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1090</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">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11432</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11104</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16000</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31072</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57753</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">4.7216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">262.59</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1494</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60306</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.30711</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">4.7703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">259.91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0011</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">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67944</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">4.8338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">256.50</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0251</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">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21551</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37068</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33137</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19796</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11035</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13437</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11313</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10693</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17127</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14700</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">4.8824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0161</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">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66480</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">5.0103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.46</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0128</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">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10892</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11519</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20347</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11728</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.61472</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">5.0722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.44</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0482</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">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.53123</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10122</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.34545</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10173</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16221</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">5.0861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">243.77</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0650</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">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19555</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.38030</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26433</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.36282</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25772</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12558</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11535</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT81775.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T19:19:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.18399 -19.16803 -19.16181 -19.10628 -14.40180 -14.36038 -14.33359 -10.30225 -10.27685 -10.24994 -10.24633 -10.23045 -10.22114 -10.21775 -10.21097 -10.19229 -10.18750 -10.18508 -10.18326 -10.18197 -10.18193 -10.18186 -10.18071 -10.18026 -10.17837 -10.17608 -10.17606 -10.17422 -10.16983 -10.16490 -10.16349 -1.11361 -1.10211 -1.09175 -1.05541 -1.01907 -0.89276 -0.87060 -0.86689 -0.85877 -0.82308 -0.80296 -0.77906 -0.75849 -0.75511 -0.75443 -0.75106 -0.71034 -0.70336 -0.70132 -0.68817 -0.65238 -0.64580 -0.62525 -0.62043 -0.61911 -0.59148 -0.58687 -0.57099 -0.54789 -0.54192 -0.52303 -0.52070 -0.51340 -0.49926 -0.49461 -0.49200 -0.48212 -0.47780 -0.47546 -0.47497 -0.45684 -0.45433 -0.45059 -0.44479 -0.44205 -0.44057 -0.43600 -0.43346 -0.42967 -0.42633 -0.42191 -0.42110 -0.41131 -0.40980 -0.40143 -0.39746 -0.39652 -0.39333 -0.39135 -0.38456 -0.37746 -0.37276 -0.36711 -0.36607 -0.35972 -0.35651 -0.35327 -0.34962 -0.34693 -0.33922 -0.30603 -0.30185 -0.29834 -0.28567 -0.27594 -0.26557 -0.26232 -0.25705 -0.25540 -0.23875 -0.22602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="728">-0.05349 -0.04030 -0.02339 -0.01882 -0.00735 -0.00589 0.00130 0.00534 0.00993 0.01072 0.01498 0.02021 0.02425 0.02706 0.03051 0.03386 0.03654 0.03855 0.04190 0.04587 0.04823 0.04997 0.05286 0.05493 0.05580 0.05821 0.06103 0.06325 0.06559 0.06880 0.07261 0.07343 0.07821 0.07887 0.08159 0.08746 0.08831 0.09250 0.09359 0.09522 0.10055 0.10166 0.10345 0.10763 0.10872 0.11085 0.11630 0.11805 0.12086 0.12104 0.12350 0.12512 0.12739 0.13323 0.13443 0.13760 0.13967 0.14393 0.14499 0.14817 0.15019 0.15120 0.15524 0.15795 0.15871 0.16304 0.16539 0.16584 0.16992 0.17068 0.17156 0.17226 0.17682 0.17700 0.18051 0.18140 0.18507 0.18904 0.18950 0.19150 0.19326 0.19722 0.20152 0.20249 0.20329 0.20550 0.20862 0.21005 0.21176 0.21350 0.21522 0.21909 0.22041 0.22140 0.22291 0.22616 0.22701 0.23020 0.23398 0.23590 0.23791 0.23864 0.24016 0.24120 0.24371 0.24750 0.24871 0.25004 0.25194 0.25333 0.25498 0.25585 0.25780 0.25974 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2.21991 2.23172 2.23897 2.25040 2.26332 2.28840 2.29669 2.29809 2.30678 2.32546 2.34778 2.34983 2.35601 2.37131 2.38363 2.40454 2.41411 2.41868 2.42744 2.43540 2.44002 2.45423 2.45646 2.45925 2.46917 2.47557 2.48069 2.48835 2.49201 2.50353 2.50552 2.50804 2.51538 2.52215 2.52705 2.53043 2.53557 2.54405 2.54704 2.55627 2.56262 2.56722 2.57737 2.59037 2.59353 2.59898 2.60359 2.60680 2.60690 2.62781 2.63574 2.64331 2.64829 2.65310 2.65821 2.67014 2.68347 2.69198 2.69516 2.70438 2.71632 2.72544 2.72890 2.73394 2.74437 2.74674 2.75476 2.76153 2.76379 2.76803 2.77315 2.77866 2.78388 2.78508 2.79287 2.80077 2.80631 2.81129 2.82138 2.82936 2.83649 2.84522 2.85199 2.85974 2.86779 2.87531 2.89640 2.90218 2.91085 2.91313 2.92310 2.93898 2.94448 2.95228 2.95797 2.96117 2.96664 2.97052 2.97758 2.98668 2.99009 2.99537 2.99982 3.00999 3.01097 3.02968 3.03354 3.04558 3.05489 3.06144 3.06813 3.08298 3.10291 3.11098 3.12481 3.12820 3.13263 3.14289 3.14994 3.16130 3.18010 3.20408 3.21729 3.22188 3.23456 3.24601 3.25586 3.26079 3.28398 3.29234 3.34268 3.35971 3.37365 3.38704 3.39373 3.40845 3.42713 3.44435 3.46333 3.48664 3.53175 3.54233 3.54847 3.56250 3.57450 3.59269 3.60173 3.63198 3.65509 3.68355 3.69707 3.70231 3.71744 3.74055 3.76442 3.77121 3.78365 3.78935 3.79333 3.81363 3.82346 3.83709 3.85323 3.85507 3.85796 3.88633 3.89190 3.92218 3.95397 4.00368 4.00857 4.01977 4.04307 4.05357 4.07092 4.12829 4.14335 4.15689 4.17020 4.19889 4.20929 4.22188 4.25566 4.26904 4.27308 4.29482 4.33015 4.37234 4.43152 4.43510 4.62095 4.78508 4.85489 4.86489 5.00147 5.10832 5.11781 5.14237 5.18274 5.29520 5.41160 5.42964 5.48342 5.50237 5.71874 5.76240 5.91717 5.93206 23.65952 23.66657 23.73043 23.76636 23.86800 23.90010 23.92913 23.93559 23.96222 23.96836 23.97696 23.97884 23.98333 23.98514 23.99882 24.00186 24.01281 24.06474 24.08676 24.09279 24.10697 24.11604 24.19473 24.20463 35.53632 35.58364 35.60516 49.95103 49.95540 50.00111 50.06319</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.142977 -0.076038 0.203899 -0.196921 0.175304 -0.122801 -0.471864 -0.139789 -0.426657 -0.339298 -0.462232 -0.364384 0.712533 1.241590 -0.227206 -0.024728 0.533523 -0.130547 -0.475181 -0.452370 -0.527985 -0.077724 -0.633271 -0.958027 -0.261106 0.354336 -0.401645 -0.207697 -0.626829 0.136734 0.031925 0.142620 0.185706 0.150596 0.187675 0.142588 0.139737 0.158075 0.150593 0.150217 0.143386 0.140753 0.115441 0.118542 0.151522 0.181057 0.160306 0.163970 0.154219 0.128459 0.182267 0.179358 0.181844 0.155379 0.123086 0.121204 0.124408 0.138473</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">-0.1474 -1.5474 1.2172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9742</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.2172 -175.7930 -177.6276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0046 4.4196 2.5850 -7.5857 9.1416 -1.2023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.4495 9.6992 -1.6228 -5.3652 -46.5014 47.1565 -20.8356 5.1543 -20.0889 -32.4333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15885.7282 -3668.3419 -1613.9260 -491.7136 371.7439 53.0560 -46.9603 -3.4187 -7.4602 -3145.9837 -2812.4216 -885.4861 153.9062 85.2211 6.3154</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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            </parameterList>
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                  <scalar units="unit:dalton">394.2744999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3N.4O.27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;5;6;7;1;2;3;4;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/rA:58nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1619,-.343,.7145;-2.8585,-.7682,-1.4429;-1.9056,3.0716,.613;4.8388,.5954,-1.2359;-4.7626,-1.683,-.4155;-5.6601,-1.4259,.5727;-2.4228,1.8722,.0866;5.3233,-1.2426,.8626;6.6057,-.4197,.9981;5.3822,-2.2221,-.3118;5.0048,-1.9751,2.1651;4.0404,.504,-.3271;2.7852,1.3037,-.2449;-4.0965,.2255,.4895;-3.8208,-.7171,-.4976;-5.2636,-.2849,1.1273;.3864,2.7538,-.2457;2.4711,2.1463,-1.3161;1.8951,1.2004,.829;1.279,2.8585,-1.3169;.7086,1.9232,.8287;-.8899,3.5663,-.2546;-6.0223,.3177,2.2667;-3.3924,1.4464,.8057;-4.8949,-2.8662,-1.2443;-1.5565,-1.0849,-1.0482;-1.2746,-1.7242,.1539;-.55,-.7682,-1.9538;.0492,-2.0563,.4445;.7636,-1.1091,-1.6514;1.0688,-1.7556,-.4533;7.4363,-1.0844,1.2501;6.8404,.1006,.0712;6.4988,.3143,1.8007;5.6012,-1.707,-1.2452;6.1652,-2.9617,-.1243;4.4322,-2.7531,-.4129;4.9195,-1.2661,2.9915;5.7987,-2.6889,2.3974;4.0617,-2.5194,2.077;3.1625,2.214,-2.1471;2.1278,.5375,1.6509;1.0328,3.4923,-2.1632;.012,1.8272,1.6516;-1.2816,3.6472,-1.2743;-.6943,4.5765,.1177;-6.4117,1.3062,2.0057;-6.8623,-.326,2.5296;-5.3867,.436,3.1495;-3.7129,2.0111,1.6834;-4.0614,-2.8912,-1.9439;-5.8369,-2.8294,-1.7942;-4.8786,-3.7571,-.615;-2.0697,-1.9512,.8532;-.8086,-.2498,-2.8684;.2777,-2.5481,1.3835;1.5554,-.8472,-2.343;2.0968,-1.9913,-.2094;</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=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</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=1,74=-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=6/2</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 Fenpyroximate_Z CONF60 gas</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="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 14 14 14 12 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 2 2 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">5.6000000 5.6000000 5.6000000 5.6000000 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 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 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">1638</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">1452</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1452</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2095</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1638</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3091.1114868770</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">-0.0688504341</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">C24H27N3O4</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">0.2742442 0.0796336 0.0705767</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= 1452 RedAO= T EigKep= 1.16D-06 NBF= 1452</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1444 1.00D-06 EigRej= 9.72D-07 NBFU= 1444</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= 1591 1585 1588 1588 1591 MxSgAt= 58 MxSgA2= 58.</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">-1396.35657537135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44665918807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090083816724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44667019608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011008005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44703348157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363285486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44709353736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060055791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710291875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009381393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710363345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000714698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710371278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710372276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710372326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710372318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.44710372314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1396.44710372</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">1.390129181253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.436417977032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558799055613e+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=  1415577600 LenX=  1410183416 LenY=  1407498734</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">PT73717.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T21:56:28.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.18359 -19.16784 -19.16114 -19.10437 -14.40038 -14.35944 -14.33240 -10.29873 -10.27446 -10.24796 -10.24474 -10.22838 -10.21919 -10.21555 -10.20944 -10.19091 -10.18589 -10.18319 -10.18191 -10.18058 -10.18047 -10.18039 -10.17946 -10.17877 -10.17705 -10.17470 -10.17455 -10.17279 -10.16817 -10.16284 -10.16157 -1.11031 -1.09818 -1.08805 -1.05175 -1.01521 -0.88989 -0.86856 -0.86496 -0.85648 -0.82116 -0.80030 -0.77726 -0.75705 -0.75361 -0.75283 -0.74928 -0.70832 -0.70223 -0.70002 -0.68638 -0.65029 -0.64358 -0.62338 -0.61889 -0.61769 -0.58952 -0.58508 -0.56946 -0.54615 -0.54035 -0.52155 -0.51946 -0.51208 -0.49834 -0.49316 -0.49055 -0.48072 -0.47659 -0.47426 -0.47369 -0.45556 -0.45290 -0.44940 -0.44355 -0.44105 -0.43948 -0.43521 -0.43242 -0.42843 -0.42521 -0.42075 -0.42000 -0.41049 -0.40876 -0.40057 -0.39658 -0.39549 -0.39250 -0.39046 -0.38396 -0.37672 -0.37163 -0.36647 -0.36520 -0.35860 -0.35575 -0.35216 -0.34844 -0.34669 -0.33815 -0.30530 -0.30141 -0.29785 -0.28526 -0.27478 -0.26565 -0.26221 -0.25671 -0.25502 -0.23858 -0.22533</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N C C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.319641 -0.764090 -0.384519 -0.691020 -0.592899 -0.533484 -0.580509 -0.093512 -0.383781 -0.428069 -0.335518 0.647115 0.305292 0.724598 0.556180 0.309268 0.577224 -0.425102 -0.166995 -0.429720 -0.387850 0.206189 -0.498771 0.005438 -0.107716 0.621529 -0.394185 -0.468426 -0.508575 0.513520 -0.212868 0.157295 0.182334 0.156076 0.183837 0.155375 0.176482 0.153938 0.152178 0.159729 0.166725 0.153003 0.128882 0.136052 0.139747 0.155155 0.168476 0.151934 0.166058 0.158942 0.183527 0.146449 0.156246 0.160197 0.149513 0.133889 0.114011 0.194848</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">-0.2758 -1.4868 1.2099</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.0617 -175.5965 -177.3547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3696 9.2380 -0.9808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0574 4.4078 2.6496 -7.3696 9.2380 -0.9808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.1752 10.5525 -1.7040 -5.7159 -44.4976 45.9157 -20.9817 5.0692 -18.8562 -31.6210</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15869.3915 -3666.1570 -1614.4205 -477.1194 367.8150 51.6495 -42.6839 -2.3088 -6.3564 -3144.2517 -2809.2236 -885.4563 149.9250 81.6855 5.6613</array>
                  </list>
               </property>
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