Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization oxpoconazole CONF285 water EM64L-G16RevC.01 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927450/Gau-8213.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927450/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF285/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF285 water 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 35 16 16 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.735 1.4081 1.4073 1.2158 1.494 1.4873 1.3322 1.4306 1.3731 1.3566 1.3031 1.3697 1.5353 1.5185 1.5294 1.5252 1.5216 1.0894 1.0971 1.5235 1.0892 1.0947 1.0898 1.0901 1.0867 1.0878 1.0901 1.0906 1.0904 1.0915 1.0883 1.5323 1.0935 1.0915 1.5026 1.0928 1.0922 1.392 1.3936 1.3605 1.0764 1.0788 1.3881 1.0832 1.3863 1.0836 1.078 1.3847 1.0815 1.3864 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.3137 110.469 120.1345 129.0315 127.3366 124.8094 107.1291 105.4869 102.0045 110.842 107.3307 110.6987 112.3369 113.0272 98.5106 112.088 115.0074 109.7211 109.5874 111.1563 104.2797 109.1127 111.8025 112.2287 111.2586 108.159 113.789 108.515 109.487 109.5985 108.9949 106.1786 109.8112 110.9335 111.9223 107.751 107.5532 108.7218 112.1926 111.8002 109.3183 108.3555 107.0248 107.9513 112.0058 108.2373 113.178 107.4124 109.0465 106.6596 112.1909 110.6663 110.2179 108.7314 108.2094 106.6349 125.8724 117.9167 116.2104 112.8747 109.4164 108.4945 109.829 109.4357 106.5869 121.517 120.3984 118.0556 105.1237 122.7127 132.0982 111.66 122.1773 126.1543 121.445 119.7691 118.7858 121.4408 119.7912 118.7674 110.5842 122.0104 127.4027 119.0497 120.2111 120.7392 119.0574 120.2815 120.6609 119.5526 119.4959 120.9513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 33.2039 -84.6754 151.4579 -44.104 -164.1925 76.2124 -10.0575 107.9243 -124.679 176.2696 -65.7486 61.6482 -14.2204 101.1806 -130.5698 158.7318 -85.8672 42.3825 3.6241 -176.1158 -168.738 11.5222 -101.7408 78.0207 67.2258 -113.0127 171.5001 -5.8842 0.9641 -176.4202 -172.1889 8.8021 -1.351 179.64 1.127 -179.9119 -0.485 178.9589 -56.1653 -178.4555 66.0642 -168.6077 69.1022 -46.3781 64.3756 -57.9145 -173.3949 52.8408 -66.1563 172.2163 164.1729 45.1757 -76.4517 -69.6807 171.3222 49.6947 33.91 151.8798 -86.7707 -83.3191 34.6508 156.0002 154.3705 -87.6596 33.6898 70.4782 -51.4915 -170.9615 178.8473 56.8775 -62.5924 -59.7805 178.2498 58.7798 40.793 159.0222 -82.9807 -69.0422 49.187 167.184 169.5073 -72.2635 45.7336 179.9479 -58.4153 59.2926 -58.3612 63.2757 -179.0165 57.4473 179.0842 -63.208 64.4803 -58.1405 -174.0574 -58.2572 179.1219 63.2051 -173.71 63.6691 -52.2477 -100.4886 77.5129 21.9014 -160.0971 138.5833 -43.4152 177.9968 -2.0989 -0.0499 179.8543 -178.0899 2.1997 -0.0204 -179.7308 -0.3126 -179.719 176.7209 -2.6854 0.0352 179.9839 -179.87 0.0787 0.1035 -179.7125 179.8168 0.0008 179.8921 0.0507 -0.0563 -179.8977 -179.9602 -0.1187 -0.1449 179.6966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 727 A 702 A 1109 727 2394.5922146502 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.98D-07 NBFU= 701 Berny optimization. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00278 0.00343 0.00393 0.00432 0.00488 0.00521 0.00659 0.00678 0.01207 0.01419 0.01601 0.01621 0.02191 0.02218 0.02225 0.02247 0.02266 0.02269 0.02274 0.02280 0.02294 0.02373 0.02449 0.02520 0.03422 0.03591 0.03715 0.04164 0.04385 0.04435 0.04635 0.04803 0.04867 0.04972 0.05200 0.05423 0.05474 0.05555 0.05663 0.05778 0.05807 0.05954 0.05959 0.06288 0.07871 0.08201 0.08282 0.08485 0.08953 0.09373 0.10495 0.10995 0.12146 0.12198 0.12864 0.13778 0.14311 0.14869 0.15655 0.15936 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16024 0.16028 0.16057 0.16101 0.16249 0.17506 0.18902 0.21477 0.21971 0.21983 0.22024 0.22341 0.23202 0.23354 0.23505 0.24984 0.25001 0.25173 0.25703 0.26093 0.26702 0.28168 0.29362 0.29770 0.29856 0.30245 0.30470 0.31155 0.31493 0.31998 0.32760 0.34042 0.34314 0.34480 0.34556 0.34571 0.34648 0.34672 0.34744 0.34770 0.34811 0.34828 0.34873 0.34949 0.34995 0.35194 0.35347 0.35502 0.35570 0.35613 0.35814 0.35850 0.36165 0.36342 0.36487 0.40125 0.40961 0.41826 0.43086 0.43199 0.45155 0.46948 0.47466 0.47707 0.48129 0.48419 0.50784 0.54456 0.57613 0.64027 0.77324 0.96232 -4.17024492e-08 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 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 D1 D2 D3 D4 D5 D6 D7 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1.94195 1.93358 1.90335 1.89888 1.88802 1.89700 1.94332 1.87986 1.96130 1.89049 1.90949 1.87666 1.95780 1.92295 1.91660 1.89777 1.89691 1.86947 2.19442 2.05573 2.03275 1.96725 1.90703 1.89461 1.91195 1.90856 1.87197 2.11833 2.10098 2.06297 1.83752 2.12884 2.31652 1.94596 2.12606 2.21109 2.11888 2.08735 2.07695 2.11915 2.08682 2.07721 1.92881 2.12661 2.22774 2.07244 2.10621 2.10452 2.07221 2.10668 2.10430 2.08134 2.08113 2.12071 0.50128 -1.53279 2.56453 -0.74015 -2.83289 1.35049 -0.07955 1.96772 -2.07480 3.05002 -1.18590 1.05476 -0.32608 1.68428 -2.36711 2.82910 -1.44373 0.78807 0.01964 3.13503 -3.13666 -0.02128 -1.68205 1.48359 1.32154 -1.79601 3.03625 -0.08177 0.01352 -3.10450 -3.04381 0.11053 -0.01634 3.13801 0.01182 3.13990 -0.00287 3.13203 -1.13986 3.00109 0.98623 -3.09584 1.04511 -0.96975 0.96845 -1.17378 3.09454 0.91874 -1.15530 3.00974 2.86554 0.79150 -1.32664 -1.22423 2.98491 0.86677 0.62292 2.66919 -1.46655 -1.39108 0.65518 2.80263 2.73492 -1.50200 0.64544 1.16220 -0.95260 -3.03977 3.04131 0.92650 -1.16066 -1.10334 3.06504 0.97788 0.73127 2.80155 -1.41785 -1.19333 0.87694 2.94074 2.95032 -1.26259 0.80120 3.05817 -1.10823 0.94690 -1.09864 1.01814 3.07327 0.94606 3.06285 -1.16521 1.09052 -1.03951 -3.07569 -1.04068 3.11248 1.07630 -3.07008 1.08308 -0.95310 -1.78097 1.31399 0.34628 -2.84194 2.39319 -0.79503 3.09491 -0.04188 -0.00104 -3.13783 -3.09569 0.04419 0.00073 3.14061 -0.00676 -3.14118 3.10761 -0.02681 -0.00088 -3.14025 3.13595 -0.00343 0.00147 -3.13856 -3.13841 0.00474 -3.13994 0.00319 -0.00056 -3.14062 3.13965 -0.00348 -0.00350 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001234 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.904666e-08 Optimization completed. -- Stationary point found. 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4304 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3842 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.533 1.528 1.0887 1.0952 1.5305 1.0901 1.0942 1.0909 1.0911 1.0884 1.0892 1.0917 1.093 1.0912 1.0937 1.0894 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.3986 1.4004 1.3671 1.0765 1.0785 1.395 1.0846 1.3932 1.085 1.0785 1.3896 1.0828 1.3914 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7957 110.2219 119.8905 129.8832 127.7765 124.596 107.2579 105.4447 102.4033 110.5291 106.8954 109.4735 112.2978 114.5284 98.5088 110.3396 115.3598 110.0692 109.9721 111.7963 104.5452 108.3513 110.9527 112.267 111.051 109.5617 113.9968 108.3006 107.9803 109.9612 109.425 106.921 108.7992 109.7648 111.2569 108.7026 108.7665 109.5023 111.264 110.7841 109.0521 108.7992 108.1772 108.6921 111.3423 107.7074 112.3722 108.3194 109.4068 107.5259 112.1735 110.178 109.8112 108.7344 108.6844 107.1139 125.7323 117.7838 116.4678 112.7147 109.2648 108.5531 109.5463 109.3523 107.2567 121.371 120.3769 118.2001 105.2825 121.9718 132.7278 111.4947 121.8133 126.6874 121.403 119.5959 119.0006 121.418 119.5656 119.0164 110.5124 121.8446 127.6417 118.7416 120.6785 120.5798 118.7281 120.7056 120.5662 119.252 119.239 121.5089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 28.7285 -87.8125 146.9455 -42.4139 -162.3154 77.3694 -4.564 112.7337 -118.8825 174.7488 -67.9534 60.4304 -18.6807 96.502 -135.6238 162.0956 -82.7217 45.1526 1.1156 179.6144 -179.7247 -1.2259 -96.3804 84.9969 75.7332 -102.8894 173.9804 -4.6627 0.7728 -177.8703 -174.4129 6.3169 -0.9337 179.7962 0.6755 179.9022 -0.1639 179.4525 -65.3094 171.9514 56.5071 -177.3759 59.8848 -55.5594 55.4873 -67.2519 177.3039 52.6174 -66.215 172.4242 164.1592 45.3268 -76.0339 -70.1657 171.0019 49.6412 35.6935 152.9333 -84.0236 -79.6998 37.54 160.5831 156.7011 -86.0591 36.9839 66.5886 -54.5806 -174.1666 174.2525 53.0832 -66.5028 -63.2176 175.6132 56.0271 41.8958 160.5153 -81.2384 -68.3758 50.2438 168.4901 169.0388 -72.3416 45.9047 175.2354 -63.4805 54.2701 -62.9372 58.347 176.0975 54.2196 175.5037 -66.7457 62.4844 -59.5562 -176.2216 -59.6256 178.3338 61.6684 -175.9029 62.0566 -54.6089 -102.0642 75.2648 19.8175 -162.8535 137.0974 -45.5736 177.324 -2.4004 -0.0614 -179.7858 -177.3685 2.5328 0.0439 179.9453 -0.3865 -179.975 178.0464 -1.5421 -0.0497 -179.9231 179.6764 -0.1971 0.0839 -179.8267 -179.818 0.2714 -179.904 0.1836 -0.0304 -179.9428 179.8871 -0.2004 -0.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0614438490 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.019450 0.000000 6.591623 4.135075 0.000000 8.305833 2.256068 2.269600 0.000000 8.649176 4.578499 2.270107 2.346238 0.000000 9.792042 6.604146 4.137801 4.437803 2.200788 0.000000 7.799968 1.408064 2.812383 1.494027 3.740645 5.869776 0.000000 9.656571 2.319811 3.664153 1.487325 2.913787 4.602123 2.449163 0.000000 9.703782 1.407348 4.462289 2.285718 4.293626 6.038142 2.267764 1.529408 0.000000 6.729658 2.424463 3.040978 2.492123 4.384656 6.330203 1.535282 3.431213 3.022897 0.000000 7.659258 2.358432 3.046233 2.502447 4.337694 6.536484 1.518465 3.585516 3.538777 2.546893 0.000000 10.786890 3.030491 4.487672 2.498913 3.409667 4.930864 3.375986 1.525239 2.497950 4.674170 4.035524 0.000000 10.055063 3.624501 4.233572 2.537893 2.967897 3.985231 3.661958 1.521623 2.492944 4.211120 4.937461 2.513351 0.000000 6.739368 2.942625 4.403662 3.858483 5.886366 7.853556 2.562280 4.621132 3.792180 1.523540 3.120870 5.750508 5.477740 0.000000 7.702939 3.524437 1.215791 1.332195 1.430594 3.565127 2.450567 2.546067 3.576582 3.057842 3.044732 3.356548 3.111645 4.529877 0.000000 6.023738 4.366710 5.196141 5.020198 6.784183 8.558731 3.921720 5.783789 4.981184 2.536255 4.519838 7.059587 6.368099 1.532301 5.488205 0.000000 4.521652 5.296013 4.956986 5.440088 6.835180 8.509541 4.490218 6.468285 5.960547 3.077312 4.845652 7.745863 7.005414 2.528994 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4.226922 4.406733 2.769660 1.088411 4.629939 5.478627 3.280117 2.975685 4.560432 4.670077 5.045515 5.420338 5.276763 4.722291 6.305778 5.863030 5.363660 5.886058 5.229106 4.883290 2.637713 3.782599 1.771619 1.779935 0.000000 10.686074 3.916429 4.294005 2.810920 3.015845 4.416976 3.914936 2.178877 3.470385 5.226276 4.312330 1.089237 2.823487 6.467194 3.220058 7.744951 8.197821 2.644051 4.081918 8.250514 8.862188 3.648634 8.944883 9.517171 9.540692 3.688992 4.313893 5.493700 5.303582 5.155517 3.656829 4.854020 0.000000 10.656461 2.706201 4.516361 2.709798 4.079931 5.886058 3.102505 2.174716 2.709061 4.587698 3.299869 1.091682 3.482921 5.516852 3.615853 6.938398 7.622208 4.089236 5.256537 7.959000 8.228773 5.263104 8.826421 9.072140 9.332829 2.764554 3.774784 5.112033 4.823285 3.874388 2.589023 4.134804 1.773298 0.000000 11.581191 3.571174 5.469709 3.434892 4.342466 5.618076 4.185444 2.153698 2.792063 5.444548 4.833394 1.092984 2.734842 6.502511 4.334571 7.762676 8.503128 4.251268 5.207541 8.641041 9.317172 5.076710 9.546301 10.167738 10.256588 2.497511 3.668659 6.012041 5.325965 5.417604 4.284574 5.645280 1.767437 1.775156 0.000000 9.059991 3.908524 4.204444 2.727149 3.043799 3.804968 3.780332 2.176966 2.833943 3.992397 5.146356 3.481567 1.091232 5.371202 3.170050 6.020379 6.407684 3.955716 2.972806 6.004826 7.508143 4.311663 6.790982 8.162844 7.824512 3.516524 2.520498 4.233812 3.311687 5.899422 5.312652 5.542719 3.764187 4.322796 3.778368 0.000000 10.722260 3.996424 5.403566 3.449666 4.022750 4.730634 4.404119 2.132457 2.632567 5.014938 5.656689 2.848823 1.093657 6.235963 4.223274 7.081682 7.730076 4.468564 4.227005 7.518935 8.818197 4.852913 8.421884 9.610348 9.412822 2.739643 2.665018 5.508317 4.406802 6.306072 5.569342 6.301996 3.307388 3.795153 2.618500 1.771185 0.000000 10.107623 4.506490 4.450304 3.025407 2.565314 3.061257 4.406516 2.188346 3.467988 5.105495 5.457109 2.711948 1.089448 6.540786 3.260096 7.429647 7.775305 2.835379 2.732184 7.440906 8.722462 3.093385 8.101699 9.303613 9.002357 3.896293 3.674533 5.278539 4.700518 6.334698 5.270112 5.867125 2.570666 3.755347 2.924032 1.779810 1.760848 0.000000 6.620002 3.489346 4.357803 4.239104 6.156750 8.175969 2.855267 5.273805 4.657365 2.166688 2.781629 6.131012 6.372316 1.094093 4.724326 2.158660 2.773508 7.196350 6.906091 3.907717 2.976223 8.326236 4.895505 4.180632 4.985790 5.435090 4.664650 2.489666 3.064876 2.354505 3.845106 2.792059 6.722884 5.696920 6.920203 6.130788 6.975886 7.120937 0.000000 7.840979 2.699066 5.090219 4.162397 6.366347 8.300998 2.779112 4.731592 3.678276 2.161870 3.325943 5.680877 5.745060 1.093875 5.044631 2.157854 3.468349 7.415412 7.048986 4.413997 4.185137 8.494008 5.676889 5.497575 6.110943 4.284073 3.526924 3.062833 2.533019 2.866659 4.232569 3.824537 6.488643 5.333739 6.245219 5.525180 6.105278 6.668771 1.760106 0.000000 6.536630 4.484874 5.569471 5.114812 6.799106 8.318549 4.193944 5.756703 4.900488 2.783380 5.097977 7.083729 6.236939 2.165543 5.660131 1.094162 2.141640 8.088754 7.026420 2.638025 3.403973 8.897127 4.025867 4.568528 4.793367 5.669848 4.222370 3.169546 2.524332 4.972187 6.098936 5.236036 7.772191 7.057763 7.639993 5.590587 6.640882 7.148059 3.060033 2.493395 0.000000 6.534097 5.029234 6.175200 5.950561 7.786528 9.525308 4.718364 6.751220 5.840104 3.480015 5.138897 7.882707 7.516063 2.156418 6.477309 1.094232 2.139227 9.003072 8.211535 3.326645 2.728526 9.959422 4.511056 4.083905 4.790764 6.539478 5.405087 3.813015 3.726002 4.705522 6.192752 5.189867 8.584395 7.621902 8.507854 7.010355 7.956204 8.406615 2.481058 2.434453 1.762067 0.000000 9.819047 5.283064 3.538772 3.405518 2.157036 3.320909 4.659290 3.648426 5.100660 5.744018 4.753059 3.200236 4.012355 7.094367 2.852140 8.254818 8.305311 1.076535 3.237878 8.193407 8.767523 2.241686 8.549860 9.106971 8.990959 5.632310 5.758954 5.575451 5.988308 5.788774 4.168650 4.798326 2.245712 3.585528 4.003108 4.592040 4.846405 3.397054 7.172519 7.438037 8.421894 9.176132 0.000000 7.394628 5.592105 3.216146 3.536312 2.140701 2.143204 4.718818 4.039839 5.068169 4.641604 5.684333 5.081358 3.424990 6.116446 2.773183 6.546432 6.264846 3.241946 1.078525 5.509894 7.098688 3.204054 5.709396 7.268972 6.614759 5.974965 4.868563 4.168155 4.317407 6.642494 5.925256 5.534118 4.833576 5.790794 5.749729 2.827901 4.390444 3.211053 6.615040 6.725603 6.354206 7.638071 4.216022 0.000000 4.876172 5.654294 4.974189 5.250879 6.120395 7.200764 4.886116 6.110337 5.807524 3.415646 5.836400 7.556105 6.214457 3.650888 5.260314 2.743265 2.151917 7.501027 5.961132 1.084628 3.388187 8.043855 2.142361 3.872451 3.376277 6.772877 5.084574 3.059025 3.062661 6.099095 6.793437 5.630190 7.969192 7.758631 8.229021 5.324457 6.841125 6.885205 4.319851 4.424082 2.407038 3.626249 8.070751 5.074642 0.000000 4.876311 6.109091 5.750094 6.419408 7.844514 9.618483 5.281889 7.628021 7.136100 4.201913 5.128549 8.606968 8.510739 3.218374 6.501816 2.724170 2.153544 8.982886 8.338620 3.388030 1.084991 9.970976 3.872518 2.141141 3.376897 7.988222 6.932969 3.935811 4.888470 4.799896 6.178554 4.670655 9.068192 8.247278 9.456439 8.040343 9.204725 9.188407 2.685186 4.006713 3.748431 2.582622 9.086643 7.845751 4.289670 0.000000 10.734313 7.429056 5.285836 5.360689 3.241512 2.157897 6.828500 5.323874 6.850058 7.597178 7.253063 5.148211 4.840995 9.090156 4.626940 9.995710 9.876939 2.198398 3.175699 9.401057 10.474182 1.078456 9.555387 10.623457 10.170576 7.348652 7.231614 7.297203 7.548337 8.320167 6.823027 7.215298 4.188386 5.896929 5.592639 5.215178 5.540513 3.819356 9.341769 9.504867 9.965900 11.022861 2.757014 4.193926 9.108482 11.004751 0.000000 2.872221 7.560130 5.471861 6.605877 6.752784 7.456370 6.482977 7.700647 7.769359 5.177104 7.131415 9.047263 7.711562 5.523890 6.116567 4.694802 3.417231 8.055711 6.375859 2.158681 3.870318 8.403907 1.082768 3.406489 2.152720 8.814268 7.181015 4.373154 5.099874 7.536076 8.034618 6.577132 9.208334 9.277807 9.850493 6.808243 8.514704 8.111529 5.833974 6.492607 4.713257 5.437802 8.708223 5.466917 2.473401 4.955273 9.399732 0.000000 2.873522 7.906998 6.188287 7.570602 8.351396 9.816751 6.787377 8.955658 8.809052 5.727770 6.564223 9.944207 9.662395 5.247353 7.215278 4.683066 3.417858 9.454913 8.645111 3.870690 2.157326 10.268407 3.406171 1.082841 2.154316 9.781183 8.592293 5.027497 6.368465 6.527604 7.521635 5.776295 10.177153 9.691675 10.899426 9.095769 10.512519 10.144406 4.749837 6.214835 5.521005 4.802894 9.660435 8.110505 4.955276 2.472436 11.251832 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970169 0.1152450 0.0922100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2379.7314389192 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609970580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.2228111172 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614160302 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.8231871864 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614672000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.0123590107 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0612448377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0263742995 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0613481220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.4901750728 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614307485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.4176803785 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614161267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.8121312653 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614105184 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.8941404250 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614252291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3609393493 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614399585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.6020201855 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614475016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.5688419818 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614484424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.4283420831 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614455885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3469635885 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614427103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.31D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04364159480 -1513.31656276331 -0.272921168513 -1513.69574923216 -0.379186468851 -1513.39139753742 0.304351694746 -1513.74117195522 -0.349774417802 -1513.76776568108 -0.026593725865 -1513.76808909394 -0.000323412853 -1513.76809640068 -0.000007306746 -1513.76809839769 -0.000001997011 -1513.76809851342 -0.000000115724 -1513.76809852412 -0.000000010700 -1513.76809852524 -0.000000001120 -1513.76809852562 -0.000000000382 -1513.76809852558 0.000000000038 -1513.76809852551 0.000000000069 -1513.76809852561 -0.000000000093 -1513.76809853 16 1.508741660520e+03 -8.334098345548e+03 2.917046245689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.41689256e+00 -3.51634641e+00 -5.26281923e-01 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 17 8 8 7 7 7 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 -0.013524765 -0.007003226 0.002084917 0.005618627 0.011667283 0.009396956 -0.019919929 0.001273365 0.006661281 -0.002718228 -0.003886454 0.000182729 0.000194625 0.001517109 0.000930760 -0.000236634 -0.010968394 -0.011191592 -0.011158493 0.000693896 0.004698266 0.006286584 -0.000562176 -0.004344830 0.009373738 0.002724596 -0.011018352 -0.003139990 -0.000849056 -0.003550930 -0.001039962 -0.000821278 0.006008353 0.004273038 -0.003176670 0.003814363 0.000848402 -0.001953551 -0.006087078 0.002077250 0.002224427 0.002722218 0.010779370 0.002429488 -0.002371776 0.000378323 0.003433765 -0.002436685 0.001179506 0.002041212 -0.001086881 0.005410778 -0.002847762 0.009009035 -0.010042425 0.009858092 -0.009244481 0.002282988 -0.001095350 -0.004224862 0.001226471 0.003084125 0.003591727 0.007802887 -0.009989385 0.005550835 -0.000906747 -0.003105629 -0.004081665 -0.002078818 0.001467627 0.004508947 0.006987300 0.003393765 -0.000967439 -0.000106102 -0.000235182 0.001207492 -0.001370127 -0.000423331 0.001114689 0.000508616 -0.001194406 0.000501998 0.001271415 -0.000515292 0.000506303 0.000609008 0.001699522 -0.001323416 0.001756324 -0.000847219 -0.001241685 -0.001336055 -0.001267883 -0.001509894 -0.001388708 -0.000650470 -0.000363035 -0.001359926 0.001387566 0.001022165 0.001089386 0.001146445 -0.001436778 -0.001714814 0.000268257 0.000689645 0.001683781 0.001247107 0.000263537 -0.000721250 -0.001373798 0.001227051 -0.000439746 -0.000473142 0.000636283 0.001920689 -0.000171177 -0.000068745 0.000261905 -0.000789835 -0.001224592 -0.000501966 0.001357654 0.000809516 -0.000160133 0.001107155 -0.000236873 -0.000062094 0.000942694 0.000587355 0.000961847 -0.000037318 -0.000666576 0.000860019 0.000675891 0.000545286 0.000320029 -0.000458802 0.000039647 -0.000966750 -0.000793727 -0.000377173 -0.001069243 -0.000150526 0.000743985 0.019919929 0.004339093 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77211229891 -1513.77211659631 -0.000004297406 -1513.77211662015 -0.000000023840 -1513.77211663221 -0.000000012059 -1513.77211663397 -0.000000001756 -1513.77211663437 -0.000000000400 -1513.77211663449 -0.000000000121 -1513.77211663436 0.000000000129 -1513.77211663435 0.000000000014 -1513.77211663 9 1.508081452347e+03 -8.321153404413e+03 2.911002578619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT214479S Thu Dec 2 09:01:48 2021 -1.73125808e+00 -3.47338086e+00 -7.31949135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7721166 3.089E-9 8.123E-6 2.349731,-9.0124052,6.6626743,-5.313979,-0.8111453,-8.1954889 C01 [X(C19H24Cl1N3O2)] 3.1681077 2.3576644 -0.0434846 0.000007131 0.000008573 -0.000008885 -0.000023788 -0.000022340 -0.000010057 0.000003515 0.000004566 -0.000008344 0.000000376 0.000022919 0.000003935 0.000014869 0.000006040 -0.000017662 0.000002658 -0.000003174 -0.000013984 0.000032390 0.000010564 -0.000001000 0.000001662 -0.000000831 0.000002491 -0.000001978 -0.000005382 0.000029391 0.000000764 -0.000000350 0.000015363 0.000002666 -0.000005674 -0.000010769 -0.000012802 -0.000002909 -0.000009220 0.000005262 0.000002865 0.000012033 -0.000000557 -0.000001029 -0.000005717 -0.000016559 -0.000021524 0.000012396 0.000003853 -0.000009409 0.000007410 0.000007304 0.000009133 0.000005270 -0.000011912 0.000005742 0.000017696 -0.000008157 -0.000004359 -0.000001136 0.000001962 -0.000003505 -0.000005784 0.000002710 0.000004343 -0.000000632 -0.000010751 0.000001807 -0.000018463 0.000008885 0.000010292 -0.000003866 -0.000000018 -0.000000500 -0.000007237 -0.000015500 -0.000004713 0.000002027 0.000001701 0.000001926 0.000003160 0.000001798 0.000006124 -0.000000795 -0.000005577 -0.000000117 -0.000003609 0.000001477 -0.000002147 -0.000003913 -0.000007461 -0.000002325 0.000005730 -0.000001054 -0.000005782 0.000003019 -0.000004549 -0.000005454 0.000001234 -0.000001865 -0.000006830 0.000002938 0.000000445 -0.000004780 0.000006984 0.000001436 -0.000002748 0.000004750 0.000001242 0.000004225 -0.000004243 0.000003551 0.000002646 -0.000000753 0.000000054 0.000001270 -0.000002943 -0.000002587 -0.000004359 0.000008026 0.000003151 0.000000025 0.000008930 0.000003523 0.000005183 0.000001544 0.000002258 0.000002095 0.000008266 0.000001764 -0.000003646 -0.000007632 0.000002849 0.000002464 -0.000006405 0.000002527 0.000003879 -0.000000223 -0.000001267 -0.000001849 0.000002609 -0.000002010 0.000001723 -0.000004473 0.000004115 0.000005654 -0.000006518 0.000000494 0.000001679 -0.000000939 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization oxpoconazole CONF285 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF285 water Redundant internal coordinates found in file. (old form). 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 35 16 16 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF285/opt-b3lyp-pople.chk" Berny optimization. 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4304 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3842 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.533 1.528 1.0887 1.0952 1.5305 1.0901 1.0942 1.0909 1.0911 1.0884 1.0892 1.0917 1.093 1.0912 1.0937 1.0894 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.3986 1.4004 1.3671 1.0765 1.0785 1.395 1.0846 1.3932 1.085 1.0785 1.3896 1.0828 1.3914 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7957 110.2219 119.8905 129.8832 127.7765 124.596 107.2579 105.4447 102.4033 110.5291 106.8954 109.4735 112.2978 114.5284 98.5088 110.3396 115.3598 110.0692 109.9721 111.7963 104.5452 108.3513 110.9527 112.267 111.051 109.5617 113.9968 108.3006 107.9803 109.9612 109.425 106.921 108.7992 109.7648 111.2569 108.7026 108.7665 109.5023 111.264 110.7841 109.0521 108.7992 108.1772 108.6921 111.3423 107.7074 112.3722 108.3194 109.4068 107.5259 112.1735 110.178 109.8112 108.7344 108.6844 107.1139 125.7323 117.7838 116.4678 112.7147 109.2648 108.5531 109.5463 109.3523 107.2567 121.371 120.3769 118.2001 105.2825 121.9718 132.7278 111.4947 121.8133 126.6874 121.403 119.5959 119.0006 121.418 119.5656 119.0164 110.5124 121.8446 127.6417 118.7416 120.6785 120.5798 118.7281 120.7056 120.5662 119.252 119.239 121.5089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 28.7285 -87.8125 146.9455 -42.4139 -162.3154 77.3694 -4.564 112.7337 -118.8825 174.7488 -67.9534 60.4304 -18.6807 96.502 -135.6238 162.0956 -82.7217 45.1526 1.1156 179.6144 -179.7247 -1.2259 -96.3804 84.9969 75.7332 -102.8894 173.9804 -4.6627 0.7728 -177.8703 -174.4129 6.3169 -0.9337 179.7962 0.6755 179.9022 -0.1639 179.4525 -65.3094 171.9514 56.5071 -177.3759 59.8848 -55.5594 55.4873 -67.2519 177.3039 52.6174 -66.215 172.4242 164.1592 45.3268 -76.0339 -70.1657 171.0019 49.6412 35.6935 152.9333 -84.0236 -79.6998 37.54 160.5831 156.7011 -86.0591 36.9839 66.5886 -54.5806 -174.1666 174.2525 53.0832 -66.5028 -63.2176 175.6132 56.0271 41.8958 160.5153 -81.2384 -68.3758 50.2438 168.4901 169.0388 -72.3416 45.9047 175.2354 -63.4805 54.2701 -62.9372 58.347 176.0975 54.2196 175.5037 -66.7457 62.4844 -59.5562 -176.2216 -59.6256 178.3338 61.6684 -175.9029 62.0566 -54.6089 -102.0642 75.2648 19.8175 -162.8535 137.0974 -45.5736 177.324 -2.4004 -0.0614 -179.7858 -177.3685 2.5328 0.0439 179.9453 -0.3865 -179.975 178.0464 -1.5421 -0.0497 -179.9231 179.6764 -0.1971 0.0839 -179.8267 -179.818 0.2714 -179.904 0.1836 -0.0304 -179.9428 179.8871 -0.2004 -0.2022 179.7103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00161 0.00172 0.00214 0.00278 0.00302 0.00336 0.00393 0.00470 0.00636 0.00747 0.01148 0.01161 0.01424 0.01571 0.01725 0.01740 0.02024 0.02029 0.02242 0.02566 0.02627 0.02631 0.02702 0.02860 0.02903 0.03439 0.03738 0.03855 0.03914 0.03973 0.04275 0.04326 0.04370 0.04439 0.04485 0.04523 0.04642 0.04673 0.04692 0.04766 0.04918 0.05337 0.05474 0.06151 0.06672 0.06720 0.06939 0.07531 0.07756 0.07895 0.08706 0.09388 0.09929 0.10121 0.10358 0.10680 0.11157 0.11430 0.11773 0.11816 0.11883 0.11913 0.12133 0.12390 0.12437 0.12527 0.13215 0.13713 0.14368 0.14499 0.14616 0.14958 0.15247 0.15325 0.15563 0.16888 0.17874 0.17938 0.18691 0.19185 0.19369 0.19746 0.20184 0.20288 0.21345 0.22324 0.22510 0.23228 0.23690 0.23943 0.24768 0.24820 0.26071 0.26837 0.27486 0.28083 0.28393 0.29290 0.29466 0.30383 0.31277 0.32204 0.32634 0.32787 0.32881 0.33098 0.33195 0.33346 0.33479 0.33584 0.33915 0.33958 0.33986 0.34043 0.34290 0.34452 0.34504 0.34644 0.34855 0.34954 0.35023 0.35427 0.35707 0.35747 0.36004 0.36152 0.37154 0.37390 0.37721 0.40347 0.40842 0.41599 0.43077 0.45994 0.46056 0.46177 0.50099 0.51764 0.56811 0.75066 0.79729 Angle between quadratic step and forces= 76.25 degrees. 1 2 0.00086873 0.00000038 0.00000019 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34732 2.70298 2.69874 2.32342 2.85901 2.84926 2.52444 2.73725 2.61566 2.58144 2.48798 2.61682 2.90363 2.87583 2.89964 2.89686 2.88748 2.05743 2.06968 2.89216 2.05995 2.06781 2.06148 2.06195 2.05680 2.05836 2.06298 2.06544 2.06213 2.06671 2.05876 2.91460 2.06754 2.06712 2.85540 2.06767 2.06780 2.64290 2.64637 2.58348 2.03436 2.03812 2.63624 2.04965 2.63268 2.05034 2.03799 2.62593 2.04613 2.62944 2.04627 1.88139 1.92374 2.09248 2.26689 2.23012 2.17461 1.87200 1.84036 1.78728 1.92910 1.86568 1.91067 1.95997 1.99890 1.71930 1.92579 2.01341 1.92107 1.91938 1.95121 1.82466 1.89109 1.93649 1.95943 1.93821 1.91221 1.98962 1.89020 1.88461 1.91919 1.90983 1.86612 1.89890 1.91576 1.94180 1.89722 1.89833 1.91117 1.94192 1.93355 1.90332 1.89890 1.88805 1.89704 1.94329 1.87985 1.96127 1.89053 1.90951 1.87668 1.95780 1.92297 1.91657 1.89777 1.89690 1.86949 2.19444 2.05571 2.03275 1.96724 1.90703 1.89461 1.91194 1.90856 1.87198 2.11832 2.10097 2.06298 1.83753 2.12881 2.31654 1.94595 2.12604 2.21111 2.11888 2.08734 2.07695 2.11914 2.08681 2.07723 1.92881 2.12659 2.22777 2.07243 2.10624 2.10451 2.07220 2.10671 2.10428 2.08134 2.08111 2.12073 0.50141 -1.53262 2.56468 -0.74026 -2.83294 1.35035 -0.07966 1.96757 -2.07489 3.04994 -1.18601 1.05471 -0.32604 1.68428 -2.36708 2.82910 -1.44377 0.78806 0.01947 3.13486 -3.13679 -0.02140 -1.68216 1.48348 1.32179 -1.79576 3.03653 -0.08138 0.01349 -3.10442 -3.04408 0.11025 -0.01630 3.13803 0.01179 3.13988 -0.00286 3.13204 -1.13986 3.00112 0.98624 -3.09579 1.04519 -0.96969 0.96844 -1.17377 3.09454 0.91835 -1.15567 3.00937 2.86512 0.79110 -1.32704 -1.22462 2.98455 0.86640 0.62297 2.66919 -1.46649 -1.39102 0.65520 2.80270 2.73495 -1.50202 0.64549 1.16219 -0.95261 -3.03978 3.04128 0.92648 -1.16069 -1.10335 3.06503 0.97786 0.73122 2.80152 -1.41788 -1.19338 0.87692 2.94071 2.95028 -1.26260 0.80119 3.05844 -1.10794 0.94719 -1.09846 1.01835 3.07348 0.94631 3.06312 -1.16493 1.09056 -1.03945 -3.07565 -1.04066 3.11251 1.07632 -3.07008 1.08309 -0.95310 -1.78136 1.31362 0.34588 -2.84233 2.39280 -0.79541 3.09489 -0.04190 -0.00107 -3.13785 -3.09566 0.04421 0.00077 3.14064 -0.00675 -3.14116 3.10750 -0.02691 -0.00087 -3.14025 3.13594 -0.00344 0.00146 -3.13857 -3.13842 0.00474 -3.13992 0.00320 -0.00053 -3.14059 3.13962 -0.00350 -0.00353 3.13654 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00011 -0.00006 -0.00002 -0.00005 -0.00000 0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00007 -0.00000 0.00004 -0.00004 -0.00015 0.00008 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00006 -0.00004 0.00010 -0.00006 0.00000 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00001 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2.06214 2.06672 2.05876 2.91457 2.06756 2.06713 2.85537 2.06768 2.06780 2.64293 2.64636 2.58350 2.03435 2.03811 2.63622 2.04965 2.63270 2.05034 2.03799 2.62596 2.04614 2.62944 2.04628 1.88146 1.92373 2.09252 2.26685 2.22997 2.17469 1.87201 1.84034 1.78732 1.92908 1.86569 1.91068 1.95992 1.99890 1.71928 1.92579 2.01343 1.92112 1.91936 1.95119 1.82469 1.89110 1.93648 1.95946 1.93820 1.91216 1.98958 1.89030 1.88455 1.91919 1.90987 1.86608 1.89895 1.91574 1.94179 1.89724 1.89829 1.91118 1.94194 1.93358 1.90334 1.89888 1.88804 1.89700 1.94331 1.87986 1.96128 1.89050 1.90949 1.87669 1.95784 1.92293 1.91658 1.89776 1.89690 1.86948 2.19444 2.05575 2.03271 1.96725 1.90704 1.89459 1.91197 1.90854 1.87199 2.11833 2.10098 2.06297 1.83751 2.12885 2.31652 1.94596 2.12605 2.21110 2.11888 2.08735 2.07694 2.11915 2.08682 2.07721 1.92883 2.12662 2.22772 2.07246 2.10621 2.10451 2.07221 2.10667 2.10430 2.08135 2.08114 2.12070 0.50118 -1.53287 2.56443 -0.74009 -2.83282 1.35053 -0.07944 1.96780 -2.07469 3.04999 -1.18596 1.05473 -0.32615 1.68421 -2.36717 2.82919 -1.44364 0.78817 0.01968 3.13509 -3.13679 -0.02138 -1.68163 1.48398 1.32161 -1.79596 3.03605 -0.08208 0.01361 -3.10452 -3.04362 0.11081 -0.01643 3.13799 0.01188 3.13988 -0.00288 3.13205 -1.14000 3.00093 0.98608 -3.09597 1.04496 -0.96990 0.96831 -1.17395 3.09439 0.91904 -1.15502 3.01004 2.86585 0.79179 -1.32634 -1.22391 2.98521 0.86708 0.62293 2.66920 -1.46654 -1.39107 0.65520 2.80265 2.73491 -1.50200 0.64545 1.16216 -0.95264 -3.03980 3.04125 0.92645 -1.16071 -1.10339 3.06500 0.97784 0.73128 2.80156 -1.41781 -1.19329 0.87699 2.94080 2.95034 -1.26256 0.80125 3.05768 -1.10871 0.94640 -1.09911 1.01768 3.07280 0.94564 3.06243 -1.16565 1.09056 -1.03949 -3.07569 -1.04064 3.11250 1.07631 -3.07004 1.08310 -0.95310 -1.78029 1.31466 0.34697 -2.84125 2.39390 -0.79433 3.09490 -0.04191 -0.00104 -3.13785 -3.09567 0.04420 0.00074 3.14061 -0.00681 -3.14125 3.10768 -0.02676 -0.00087 -3.14026 3.13597 -0.00342 0.00146 -3.13857 -3.13842 0.00474 -3.13996 0.00317 -0.00057 -3.14062 3.13968 -0.00346 -0.00348 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003321 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.300483e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3469635885 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614427103 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.105015 0.000000 6.462470 4.171159 0.000000 8.154774 2.294445 2.283554 0.000000 8.220427 4.641431 2.295670 2.368024 0.000000 9.082891 6.617325 4.218145 4.431514 2.217534 0.000000 7.854458 1.430354 2.825407 1.512924 3.779667 5.878655 0.000000 9.503704 2.344064 3.710645 1.507762 2.951700 4.596908 2.477754 0.000000 9.652297 1.428112 4.522478 2.304872 4.317755 5.983726 2.309548 1.534424 0.000000 6.719097 2.438914 3.086516 2.489944 4.378482 6.263401 1.536534 3.488292 3.091504 0.000000 7.971831 2.372148 3.018434 2.520325 4.395402 6.608048 1.521822 3.567724 3.552518 2.572618 0.000000 10.633311 3.020675 4.429217 2.496008 3.490807 5.063909 3.333977 1.532954 2.513711 4.669316 3.895637 0.000000 9.804759 3.667693 4.355562 2.565457 2.957614 3.871507 3.732844 1.527987 2.508156 4.343819 4.960499 2.534590 0.000000 6.779076 3.043531 4.351404 3.881651 5.873951 7.787167 2.572156 4.752881 3.994469 1.530463 3.076737 5.799172 5.703775 0.000000 7.475358 3.562974 1.229499 1.335876 1.448492 3.600487 2.467365 2.577014 3.609652 3.069405 3.051278 3.337246 3.173970 4.511125 0.000000 6.073423 4.410553 5.224464 5.035086 6.765358 8.451665 3.937006 5.887054 5.112792 2.550076 4.542796 7.099973 6.574123 1.542339 5.497834 0.000000 4.563395 5.355121 4.942305 5.394709 6.693547 8.234964 4.521236 6.483417 6.020527 3.071584 4.984508 7.723967 7.062487 2.542000 5.491565 1.511011 0.000000 9.348844 5.393220 3.298293 3.280437 1.384150 2.261265 4.690695 3.538860 5.042617 5.552516 5.056295 3.491365 3.550842 7.002609 2.543693 8.016422 7.984639 0.000000 8.079564 5.557736 3.109548 3.353221 1.366040 1.316584 4.721344 3.762757 5.032372 4.979780 5.534832 4.520491 3.223404 6.497895 2.492218 7.137467 6.932561 2.214461 0.000000 4.028208 5.866077 4.850408 5.465639 6.352630 7.579967 4.950170 6.519376 6.252294 3.474197 5.639751 7.875288 6.811743 3.492181 5.368560 2.537586 1.398562 7.704029 6.321528 0.000000 4.027546 6.115712 5.307698 6.123584 7.336206 8.955633 5.172100 7.359808 6.979597 3.926815 5.239508 8.456801 8.082182 3.245318 6.081448 2.526729 1.400401 8.544469 7.679850 2.401693 0.000000 9.808318 6.524092 4.290069 4.382385 2.186876 1.384760 5.853934 4.469636 5.979925 6.549634 6.355449 4.511365 4.028571 8.050962 3.602705 8.926462 8.805577 1.367120 2.149882 8.335125 9.428116 0.000000 2.733874 6.970898 5.140691 6.236214 6.698873 7.710784 5.892786 7.404587 7.352840 4.537473 6.425302 8.713539 7.620179 4.679068 5.853895 3.825072 2.436250 8.008778 6.538635 1.395040 2.787554 8.527083 0.000000 2.735231 7.183302 5.578564 6.825423 7.647042 9.079750 6.081482 8.160938 7.985664 4.895329 6.072596 9.247054 8.784835 4.494666 6.520146 3.816467 2.436392 8.828214 7.872099 2.787857 1.393156 9.608801 2.426536 0.000000 1.771327 7.544343 5.486307 6.859276 7.335162 8.477532 6.383107 8.163584 8.132430 5.132700 6.602391 9.349126 8.558335 5.067910 6.400191 4.302248 2.792068 8.561183 7.325491 2.396118 2.395930 9.166808 1.389580 1.391441 0.000000 10.717189 2.050350 5.520176 3.259401 5.137293 6.687246 3.237262 2.192231 1.088745 4.089787 4.272199 2.627456 2.995664 4.798690 4.559776 5.922539 6.955426 5.673173 5.862970 7.247093 7.909546 6.576146 8.391327 8.974321 9.171562 0.000000 9.283914 2.087503 4.758931 2.752708 4.600364 6.072770 2.717610 2.182036 1.095228 2.930802 4.153523 3.451888 2.600618 3.804611 3.919565 4.638756 5.562709 5.517390 5.054360 5.667258 6.674762 6.311167 6.823711 7.688287 7.733545 1.784205 0.000000 5.779446 3.358149 2.424566 2.702569 4.063233 5.869972 2.145012 3.969822 3.929249 1.090078 2.860573 5.134358 4.683500 2.160941 2.769878 2.816359 2.756380 5.301396 4.566753 2.938341 3.473041 6.234993 3.758153 4.193166 4.294901 4.982305 3.772507 0.000000 7.055945 2.642697 3.605104 2.663969 4.413292 6.054829 2.143902 3.305551 2.795403 1.094237 3.487018 4.694701 3.837551 2.157216 3.335351 2.741220 3.361071 5.651590 4.785771 3.461546 4.484212 6.496481 4.617873 5.433633 5.468589 3.790489 2.274911 1.754982 0.000000 8.272923 2.542274 4.015749 3.434669 5.458163 7.663430 2.139145 4.301352 3.926986 2.889159 1.090888 4.599714 5.729957 2.829217 4.096787 4.324858 4.957026 6.126671 6.563069 5.842459 5.118614 7.428067 6.723684 6.097580 6.817398 4.507126 4.485059 3.357883 3.826715 0.000000 8.852459 2.667186 3.347349 2.658594 4.304889 6.499329 2.151642 3.453425 3.679696 3.498316 1.091138 3.341817 4.911436 4.114700 3.176673 5.603274 6.058882 4.673628 5.579272 6.648325 6.302629 6.026890 7.388036 7.074638 7.567326 4.231612 4.495642 3.781666 4.283011 1.773127 0.000000 7.131261 3.330635 2.511223 2.916396 4.339069 6.505954 2.168320 4.226922 4.406733 2.769660 1.088411 4.629939 5.478627 3.280117 2.975685 4.560432 4.670077 5.045515 5.420338 5.276763 4.722291 6.305778 5.863030 5.363660 5.886058 5.229106 4.883290 2.637713 3.782599 1.771619 1.779935 0.000000 10.686074 3.916429 4.294005 2.810920 3.015845 4.416976 3.914936 2.178877 3.470385 5.226276 4.312330 1.089237 2.823487 6.467194 3.220058 7.744951 8.197821 2.644051 4.081918 8.250514 8.862188 3.648634 8.944883 9.517171 9.540692 3.688992 4.313893 5.493700 5.303582 5.155517 3.656829 4.854020 0.000000 10.656461 2.706201 4.516361 2.709798 4.079931 5.886058 3.102505 2.174716 2.709061 4.587698 3.299869 1.091682 3.482921 5.516852 3.615853 6.938398 7.622208 4.089236 5.256537 7.959000 8.228773 5.263104 8.826421 9.072140 9.332829 2.764554 3.774784 5.112033 4.823285 3.874388 2.589023 4.134804 1.773298 0.000000 11.581191 3.571174 5.469709 3.434892 4.342466 5.618076 4.185444 2.153698 2.792063 5.444548 4.833394 1.092984 2.734842 6.502511 4.334571 7.762676 8.503128 4.251268 5.207541 8.641041 9.317172 5.076710 9.546301 10.167738 10.256588 2.497511 3.668659 6.012041 5.325965 5.417604 4.284574 5.645280 1.767437 1.775156 0.000000 9.059991 3.908524 4.204444 2.727149 3.043799 3.804968 3.780332 2.176966 2.833943 3.992397 5.146356 3.481567 1.091232 5.371202 3.170050 6.020379 6.407684 3.955716 2.972806 6.004826 7.508143 4.311663 6.790982 8.162844 7.824512 3.516524 2.520498 4.233812 3.311687 5.899422 5.312652 5.542719 3.764187 4.322796 3.778368 0.000000 10.722260 3.996424 5.403566 3.449666 4.022750 4.730634 4.404119 2.132457 2.632567 5.014938 5.656689 2.848823 1.093657 6.235963 4.223274 7.081682 7.730076 4.468564 4.227005 7.518935 8.818197 4.852913 8.421884 9.610348 9.412822 2.739643 2.665018 5.508317 4.406802 6.306072 5.569342 6.301996 3.307388 3.795153 2.618500 1.771185 0.000000 10.107623 4.506490 4.450304 3.025407 2.565314 3.061257 4.406516 2.188346 3.467988 5.105495 5.457109 2.711948 1.089448 6.540786 3.260096 7.429647 7.775305 2.835379 2.732184 7.440906 8.722462 3.093385 8.101699 9.303613 9.002357 3.896293 3.674533 5.278539 4.700518 6.334698 5.270112 5.867125 2.570666 3.755347 2.924032 1.779810 1.760848 0.000000 6.620002 3.489346 4.357803 4.239104 6.156750 8.175969 2.855267 5.273805 4.657365 2.166688 2.781629 6.131012 6.372316 1.094093 4.724326 2.158660 2.773508 7.196350 6.906091 3.907717 2.976223 8.326236 4.895505 4.180632 4.985790 5.435090 4.664650 2.489666 3.064876 2.354505 3.845106 2.792059 6.722884 5.696920 6.920203 6.130788 6.975886 7.120937 0.000000 7.840979 2.699066 5.090219 4.162397 6.366347 8.300998 2.779112 4.731592 3.678276 2.161870 3.325943 5.680877 5.745060 1.093875 5.044631 2.157854 3.468349 7.415412 7.048986 4.413997 4.185137 8.494008 5.676889 5.497575 6.110943 4.284073 3.526924 3.062833 2.533019 2.866659 4.232569 3.824537 6.488643 5.333739 6.245219 5.525180 6.105278 6.668771 1.760106 0.000000 6.536630 4.484874 5.569471 5.114812 6.799106 8.318549 4.193944 5.756703 4.900488 2.783380 5.097977 7.083729 6.236939 2.165543 5.660131 1.094162 2.141640 8.088754 7.026420 2.638025 3.403973 8.897127 4.025867 4.568528 4.793367 5.669848 4.222370 3.169546 2.524332 4.972187 6.098936 5.236036 7.772191 7.057763 7.639993 5.590587 6.640882 7.148059 3.060033 2.493395 0.000000 6.534097 5.029234 6.175200 5.950561 7.786528 9.525308 4.718364 6.751220 5.840104 3.480015 5.138897 7.882707 7.516063 2.156418 6.477309 1.094232 2.139227 9.003072 8.211535 3.326645 2.728526 9.959422 4.511056 4.083905 4.790764 6.539478 5.405087 3.813015 3.726002 4.705522 6.192752 5.189867 8.584395 7.621902 8.507854 7.010355 7.956204 8.406615 2.481058 2.434453 1.762067 0.000000 9.819047 5.283064 3.538772 3.405518 2.157036 3.320909 4.659290 3.648426 5.100660 5.744018 4.753059 3.200236 4.012355 7.094367 2.852140 8.254818 8.305311 1.076535 3.237878 8.193407 8.767523 2.241686 8.549860 9.106971 8.990959 5.632310 5.758954 5.575451 5.988308 5.788774 4.168650 4.798326 2.245712 3.585528 4.003108 4.592040 4.846405 3.397054 7.172519 7.438037 8.421894 9.176132 0.000000 7.394628 5.592105 3.216146 3.536312 2.140701 2.143204 4.718818 4.039839 5.068169 4.641604 5.684333 5.081358 3.424990 6.116446 2.773183 6.546432 6.264846 3.241946 1.078525 5.509894 7.098688 3.204054 5.709396 7.268972 6.614759 5.974965 4.868563 4.168155 4.317407 6.642494 5.925256 5.534118 4.833576 5.790794 5.749729 2.827901 4.390444 3.211053 6.615040 6.725603 6.354206 7.638071 4.216022 0.000000 4.876172 5.654294 4.974189 5.250879 6.120395 7.200764 4.886116 6.110337 5.807524 3.415646 5.836400 7.556105 6.214457 3.650888 5.260314 2.743265 2.151917 7.501027 5.961132 1.084628 3.388187 8.043855 2.142361 3.872451 3.376277 6.772877 5.084574 3.059025 3.062661 6.099095 6.793437 5.630190 7.969192 7.758631 8.229021 5.324457 6.841125 6.885205 4.319851 4.424082 2.407038 3.626249 8.070751 5.074642 0.000000 4.876311 6.109091 5.750094 6.419408 7.844514 9.618483 5.281889 7.628021 7.136100 4.201913 5.128549 8.606968 8.510739 3.218374 6.501816 2.724170 2.153544 8.982886 8.338620 3.388030 1.084991 9.970976 3.872518 2.141141 3.376897 7.988222 6.932969 3.935811 4.888470 4.799896 6.178554 4.670655 9.068192 8.247278 9.456439 8.040343 9.204725 9.188407 2.685186 4.006713 3.748431 2.582622 9.086643 7.845751 4.289670 0.000000 10.734313 7.429056 5.285836 5.360689 3.241512 2.157897 6.828500 5.323874 6.850058 7.597178 7.253063 5.148211 4.840995 9.090156 4.626940 9.995710 9.876939 2.198398 3.175699 9.401057 10.474182 1.078456 9.555387 10.623457 10.170576 7.348652 7.231614 7.297203 7.548337 8.320167 6.823027 7.215298 4.188386 5.896929 5.592639 5.215178 5.540513 3.819356 9.341769 9.504867 9.965900 11.022861 2.757014 4.193926 9.108482 11.004751 0.000000 2.872221 7.560130 5.471861 6.605877 6.752784 7.456370 6.482977 7.700647 7.769359 5.177104 7.131415 9.047263 7.711562 5.523890 6.116567 4.694802 3.417231 8.055711 6.375859 2.158681 3.870318 8.403907 1.082768 3.406489 2.152720 8.814268 7.181015 4.373154 5.099874 7.536076 8.034618 6.577132 9.208334 9.277807 9.850493 6.808243 8.514704 8.111529 5.833974 6.492607 4.713257 5.437802 8.708223 5.466917 2.473401 4.955273 9.399732 0.000000 2.873522 7.906998 6.188287 7.570602 8.351396 9.816751 6.787377 8.955658 8.809052 5.727770 6.564223 9.944207 9.662395 5.247353 7.215278 4.683066 3.417858 9.454913 8.645111 3.870690 2.157326 10.268407 3.406171 1.082841 2.154316 9.781183 8.592293 5.027497 6.368465 6.527604 7.521635 5.776295 10.177153 9.691675 10.899426 9.095769 10.512519 10.144406 4.749837 6.214835 5.521005 4.802894 9.660435 8.110505 4.955276 2.472436 11.251832 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970169 0.1152450 0.0922100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.31D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211663412 -1513.77211663 1 1.508081452595e+03 -8.321153405394e+03 2.911002579351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.52D+02 5.15D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.01D+01 9.14D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.85D-01 4.83D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.51D-03 3.85D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.08D-06 1.41D-04. 131 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.00D-09 6.16D-06. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.11D-11 2.99D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.39D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.264 23.638 401.627 29.577 -12.048 341.023 360.857 27.145 411.415 33.412 -15.569 357.769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189148.900S Thu Dec 2 11:13:22 2021 -1.73125808e+00 -3.47338117e+00 -7.31948951e-01 3.58264359e+02 2.36381809e+01 4.01626891e+02 2.95774569e+01 -1.20477209e+01 3.41023153e+02 -8.0901 0.0011 0.0015 0.0018 2.0265 4.4914 13.8640 18.7174 30.1441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4773 18.4926 30.0443 40.4704 45.4445 65.1698 75.6480 94.0225 106.5837 124.2623 173.9047 183.5406 205.6982 224.1994 231.7768 248.4995 254.1486 268.5938 273.3149 275.4861 303.8689 315.6765 346.0941 356.8741 367.7072 386.8120 392.2017 397.2439 419.0556 428.2283 453.1595 479.4335 498.8559 543.8172 560.8345 590.3120 624.3018 629.6610 643.6829 654.6840 669.4509 691.2197 731.5108 766.0789 770.2915 773.0371 798.7613 811.3904 837.3819 840.6210 845.1096 855.0243 873.3094 883.1718 886.9565 923.2568 935.0506 952.3575 962.1274 968.6182 985.5967 987.7783 991.4721 1010.8303 1025.1963 1036.1941 1052.7671 1062.6895 1068.4140 1077.1738 1089.7058 1090.6715 1123.8806 1126.0619 1129.6677 1151.3490 1191.9238 1202.0664 1208.7458 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF285/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF285 water Redundant internal coordinates found in file. (old form). 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 35 16 16 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3469635885 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614427103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105015 0.000000 6.462470 4.171159 0.000000 8.154774 2.294445 2.283554 0.000000 8.220427 4.641431 2.295670 2.368024 0.000000 9.082891 6.617325 4.218145 4.431514 2.217534 0.000000 7.854458 1.430354 2.825407 1.512924 3.779667 5.878655 0.000000 9.503704 2.344064 3.710645 1.507762 2.951700 4.596908 2.477754 0.000000 9.652297 1.428112 4.522478 2.304872 4.317755 5.983726 2.309548 1.534424 0.000000 6.719097 2.438914 3.086516 2.489944 4.378482 6.263401 1.536534 3.488292 3.091504 0.000000 7.971831 2.372148 3.018434 2.520325 4.395402 6.608048 1.521822 3.567724 3.552518 2.572618 0.000000 10.633311 3.020675 4.429217 2.496008 3.490807 5.063909 3.333977 1.532954 2.513711 4.669316 3.895637 0.000000 9.804759 3.667693 4.355562 2.565457 2.957614 3.871507 3.732844 1.527987 2.508156 4.343819 4.960499 2.534590 0.000000 6.779076 3.043531 4.351404 3.881651 5.873951 7.787167 2.572156 4.752881 3.994469 1.530463 3.076737 5.799172 5.703775 0.000000 7.475358 3.562974 1.229499 1.335876 1.448492 3.600487 2.467365 2.577014 3.609652 3.069405 3.051278 3.337246 3.173970 4.511125 0.000000 6.073423 4.410553 5.224464 5.035086 6.765358 8.451665 3.937006 5.887054 5.112792 2.550076 4.542796 7.099973 6.574123 1.542339 5.497834 0.000000 4.563395 5.355121 4.942305 5.394709 6.693547 8.234964 4.521236 6.483417 6.020527 3.071584 4.984508 7.723967 7.062487 2.542000 5.491565 1.511011 0.000000 9.348844 5.393220 3.298293 3.280437 1.384150 2.261265 4.690695 3.538860 5.042617 5.552516 5.056295 3.491365 3.550842 7.002609 2.543693 8.016422 7.984639 0.000000 8.079564 5.557736 3.109548 3.353221 1.366040 1.316584 4.721344 3.762757 5.032372 4.979780 5.534832 4.520491 3.223404 6.497895 2.492218 7.137467 6.932561 2.214461 0.000000 4.028208 5.866077 4.850408 5.465639 6.352630 7.579967 4.950170 6.519376 6.252294 3.474197 5.639751 7.875288 6.811743 3.492181 5.368560 2.537586 1.398562 7.704029 6.321528 0.000000 4.027546 6.115712 5.307698 6.123584 7.336206 8.955633 5.172100 7.359808 6.979597 3.926815 5.239508 8.456801 8.082182 3.245318 6.081448 2.526729 1.400401 8.544469 7.679850 2.401693 0.000000 9.808318 6.524092 4.290069 4.382385 2.186876 1.384760 5.853934 4.469636 5.979925 6.549634 6.355449 4.511365 4.028571 8.050962 3.602705 8.926462 8.805577 1.367120 2.149882 8.335125 9.428116 0.000000 2.733874 6.970898 5.140691 6.236214 6.698873 7.710784 5.892786 7.404587 7.352840 4.537473 6.425302 8.713539 7.620179 4.679068 5.853895 3.825072 2.436250 8.008778 6.538635 1.395040 2.787554 8.527083 0.000000 2.735231 7.183302 5.578564 6.825423 7.647042 9.079750 6.081482 8.160938 7.985664 4.895329 6.072596 9.247054 8.784835 4.494666 6.520146 3.816467 2.436392 8.828214 7.872099 2.787857 1.393156 9.608801 2.426536 0.000000 1.771327 7.544343 5.486307 6.859276 7.335162 8.477532 6.383107 8.163584 8.132430 5.132700 6.602391 9.349126 8.558335 5.067910 6.400191 4.302248 2.792068 8.561183 7.325491 2.396118 2.395930 9.166808 1.389580 1.391441 0.000000 10.717189 2.050350 5.520176 3.259401 5.137293 6.687246 3.237262 2.192231 1.088745 4.089787 4.272199 2.627456 2.995664 4.798690 4.559776 5.922539 6.955426 5.673173 5.862970 7.247093 7.909546 6.576146 8.391327 8.974321 9.171562 0.000000 9.283914 2.087503 4.758931 2.752708 4.600364 6.072770 2.717610 2.182036 1.095228 2.930802 4.153523 3.451888 2.600618 3.804611 3.919565 4.638756 5.562709 5.517390 5.054360 5.667258 6.674762 6.311167 6.823711 7.688287 7.733545 1.784205 0.000000 5.779446 3.358149 2.424566 2.702569 4.063233 5.869972 2.145012 3.969822 3.929249 1.090078 2.860573 5.134358 4.683500 2.160941 2.769878 2.816359 2.756380 5.301396 4.566753 2.938341 3.473041 6.234993 3.758153 4.193166 4.294901 4.982305 3.772507 0.000000 7.055945 2.642697 3.605104 2.663969 4.413292 6.054829 2.143902 3.305551 2.795403 1.094237 3.487018 4.694701 3.837551 2.157216 3.335351 2.741220 3.361071 5.651590 4.785771 3.461546 4.484212 6.496481 4.617873 5.433633 5.468589 3.790489 2.274911 1.754982 0.000000 8.272923 2.542274 4.015749 3.434669 5.458163 7.663430 2.139145 4.301352 3.926986 2.889159 1.090888 4.599714 5.729957 2.829217 4.096787 4.324858 4.957026 6.126671 6.563069 5.842459 5.118614 7.428067 6.723684 6.097580 6.817398 4.507126 4.485059 3.357883 3.826715 0.000000 8.852459 2.667186 3.347349 2.658594 4.304889 6.499329 2.151642 3.453425 3.679696 3.498316 1.091138 3.341817 4.911436 4.114700 3.176673 5.603274 6.058882 4.673628 5.579272 6.648325 6.302629 6.026890 7.388036 7.074638 7.567326 4.231612 4.495642 3.781666 4.283011 1.773127 0.000000 7.131261 3.330635 2.511223 2.916396 4.339069 6.505954 2.168320 4.226922 4.406733 2.769660 1.088411 4.629939 5.478627 3.280117 2.975685 4.560432 4.670077 5.045515 5.420338 5.276763 4.722291 6.305778 5.863030 5.363660 5.886058 5.229106 4.883290 2.637713 3.782599 1.771619 1.779935 0.000000 10.686074 3.916429 4.294005 2.810920 3.015845 4.416976 3.914936 2.178877 3.470385 5.226276 4.312330 1.089237 2.823487 6.467194 3.220058 7.744951 8.197821 2.644051 4.081918 8.250514 8.862188 3.648634 8.944883 9.517171 9.540692 3.688992 4.313893 5.493700 5.303582 5.155517 3.656829 4.854020 0.000000 10.656461 2.706201 4.516361 2.709798 4.079931 5.886058 3.102505 2.174716 2.709061 4.587698 3.299869 1.091682 3.482921 5.516852 3.615853 6.938398 7.622208 4.089236 5.256537 7.959000 8.228773 5.263104 8.826421 9.072140 9.332829 2.764554 3.774784 5.112033 4.823285 3.874388 2.589023 4.134804 1.773298 0.000000 11.581191 3.571174 5.469709 3.434892 4.342466 5.618076 4.185444 2.153698 2.792063 5.444548 4.833394 1.092984 2.734842 6.502511 4.334571 7.762676 8.503128 4.251268 5.207541 8.641041 9.317172 5.076710 9.546301 10.167738 10.256588 2.497511 3.668659 6.012041 5.325965 5.417604 4.284574 5.645280 1.767437 1.775156 0.000000 9.059991 3.908524 4.204444 2.727149 3.043799 3.804968 3.780332 2.176966 2.833943 3.992397 5.146356 3.481567 1.091232 5.371202 3.170050 6.020379 6.407684 3.955716 2.972806 6.004826 7.508143 4.311663 6.790982 8.162844 7.824512 3.516524 2.520498 4.233812 3.311687 5.899422 5.312652 5.542719 3.764187 4.322796 3.778368 0.000000 10.722260 3.996424 5.403566 3.449666 4.022750 4.730634 4.404119 2.132457 2.632567 5.014938 5.656689 2.848823 1.093657 6.235963 4.223274 7.081682 7.730076 4.468564 4.227005 7.518935 8.818197 4.852913 8.421884 9.610348 9.412822 2.739643 2.665018 5.508317 4.406802 6.306072 5.569342 6.301996 3.307388 3.795153 2.618500 1.771185 0.000000 10.107623 4.506490 4.450304 3.025407 2.565314 3.061257 4.406516 2.188346 3.467988 5.105495 5.457109 2.711948 1.089448 6.540786 3.260096 7.429647 7.775305 2.835379 2.732184 7.440906 8.722462 3.093385 8.101699 9.303613 9.002357 3.896293 3.674533 5.278539 4.700518 6.334698 5.270112 5.867125 2.570666 3.755347 2.924032 1.779810 1.760848 0.000000 6.620002 3.489346 4.357803 4.239104 6.156750 8.175969 2.855267 5.273805 4.657365 2.166688 2.781629 6.131012 6.372316 1.094093 4.724326 2.158660 2.773508 7.196350 6.906091 3.907717 2.976223 8.326236 4.895505 4.180632 4.985790 5.435090 4.664650 2.489666 3.064876 2.354505 3.845106 2.792059 6.722884 5.696920 6.920203 6.130788 6.975886 7.120937 0.000000 7.840979 2.699066 5.090219 4.162397 6.366347 8.300998 2.779112 4.731592 3.678276 2.161870 3.325943 5.680877 5.745060 1.093875 5.044631 2.157854 3.468349 7.415412 7.048986 4.413997 4.185137 8.494008 5.676889 5.497575 6.110943 4.284073 3.526924 3.062833 2.533019 2.866659 4.232569 3.824537 6.488643 5.333739 6.245219 5.525180 6.105278 6.668771 1.760106 0.000000 6.536630 4.484874 5.569471 5.114812 6.799106 8.318549 4.193944 5.756703 4.900488 2.783380 5.097977 7.083729 6.236939 2.165543 5.660131 1.094162 2.141640 8.088754 7.026420 2.638025 3.403973 8.897127 4.025867 4.568528 4.793367 5.669848 4.222370 3.169546 2.524332 4.972187 6.098936 5.236036 7.772191 7.057763 7.639993 5.590587 6.640882 7.148059 3.060033 2.493395 0.000000 6.534097 5.029234 6.175200 5.950561 7.786528 9.525308 4.718364 6.751220 5.840104 3.480015 5.138897 7.882707 7.516063 2.156418 6.477309 1.094232 2.139227 9.003072 8.211535 3.326645 2.728526 9.959422 4.511056 4.083905 4.790764 6.539478 5.405087 3.813015 3.726002 4.705522 6.192752 5.189867 8.584395 7.621902 8.507854 7.010355 7.956204 8.406615 2.481058 2.434453 1.762067 0.000000 9.819047 5.283064 3.538772 3.405518 2.157036 3.320909 4.659290 3.648426 5.100660 5.744018 4.753059 3.200236 4.012355 7.094367 2.852140 8.254818 8.305311 1.076535 3.237878 8.193407 8.767523 2.241686 8.549860 9.106971 8.990959 5.632310 5.758954 5.575451 5.988308 5.788774 4.168650 4.798326 2.245712 3.585528 4.003108 4.592040 4.846405 3.397054 7.172519 7.438037 8.421894 9.176132 0.000000 7.394628 5.592105 3.216146 3.536312 2.140701 2.143204 4.718818 4.039839 5.068169 4.641604 5.684333 5.081358 3.424990 6.116446 2.773183 6.546432 6.264846 3.241946 1.078525 5.509894 7.098688 3.204054 5.709396 7.268972 6.614759 5.974965 4.868563 4.168155 4.317407 6.642494 5.925256 5.534118 4.833576 5.790794 5.749729 2.827901 4.390444 3.211053 6.615040 6.725603 6.354206 7.638071 4.216022 0.000000 4.876172 5.654294 4.974189 5.250879 6.120395 7.200764 4.886116 6.110337 5.807524 3.415646 5.836400 7.556105 6.214457 3.650888 5.260314 2.743265 2.151917 7.501027 5.961132 1.084628 3.388187 8.043855 2.142361 3.872451 3.376277 6.772877 5.084574 3.059025 3.062661 6.099095 6.793437 5.630190 7.969192 7.758631 8.229021 5.324457 6.841125 6.885205 4.319851 4.424082 2.407038 3.626249 8.070751 5.074642 0.000000 4.876311 6.109091 5.750094 6.419408 7.844514 9.618483 5.281889 7.628021 7.136100 4.201913 5.128549 8.606968 8.510739 3.218374 6.501816 2.724170 2.153544 8.982886 8.338620 3.388030 1.084991 9.970976 3.872518 2.141141 3.376897 7.988222 6.932969 3.935811 4.888470 4.799896 6.178554 4.670655 9.068192 8.247278 9.456439 8.040343 9.204725 9.188407 2.685186 4.006713 3.748431 2.582622 9.086643 7.845751 4.289670 0.000000 10.734313 7.429056 5.285836 5.360689 3.241512 2.157897 6.828500 5.323874 6.850058 7.597178 7.253063 5.148211 4.840995 9.090156 4.626940 9.995710 9.876939 2.198398 3.175699 9.401057 10.474182 1.078456 9.555387 10.623457 10.170576 7.348652 7.231614 7.297203 7.548337 8.320167 6.823027 7.215298 4.188386 5.896929 5.592639 5.215178 5.540513 3.819356 9.341769 9.504867 9.965900 11.022861 2.757014 4.193926 9.108482 11.004751 0.000000 2.872221 7.560130 5.471861 6.605877 6.752784 7.456370 6.482977 7.700647 7.769359 5.177104 7.131415 9.047263 7.711562 5.523890 6.116567 4.694802 3.417231 8.055711 6.375859 2.158681 3.870318 8.403907 1.082768 3.406489 2.152720 8.814268 7.181015 4.373154 5.099874 7.536076 8.034618 6.577132 9.208334 9.277807 9.850493 6.808243 8.514704 8.111529 5.833974 6.492607 4.713257 5.437802 8.708223 5.466917 2.473401 4.955273 9.399732 0.000000 2.873522 7.906998 6.188287 7.570602 8.351396 9.816751 6.787377 8.955658 8.809052 5.727770 6.564223 9.944207 9.662395 5.247353 7.215278 4.683066 3.417858 9.454913 8.645111 3.870690 2.157326 10.268407 3.406171 1.082841 2.154316 9.781183 8.592293 5.027497 6.368465 6.527604 7.521635 5.776295 10.177153 9.691675 10.899426 9.095769 10.512519 10.144406 4.749837 6.214835 5.521005 4.802894 9.660435 8.110505 4.955276 2.472436 11.251832 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970169 0.1152450 0.0922100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.31D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211663429 -1513.77211663 1 1.508081452324e+03 -8.321153405513e+03 2.911002579740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1692.600S Thu Dec 2 11:14:39 2021 GINC-CIBELES2-332 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=1.616e-09 Dipole=3.1681076,2.3576642,-0.0434848 Quadrupole=2.3497317,-9.0124058,6.6626741,-5.3139785,-0.811144,-8.195489 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0336431654 0.3792816579 0.0071063405 0 2.979289169 1.5080422376 0.6349950077 0 0.0893515896 -1.4887605059 0.8919049655 0 2.0643756476 -0.5559239651 0.2257848256 0 1.5395335821 -2.8023289952 -0.3087655887 0 1.4432055448 -4.4579443808 -1.7808782969 0 1.7642059569 0.7864279518 0.8558065126 0 3.4160219847 -0.5277662025 -0.4417530057 0 3.5828110759 0.99352841 -0.5526667062 0 0.5982729926 1.4532702838 0.1095770623 0 1.5759535096 0.6878575015 2.3627192223 0 4.4840294507 -1.1073014773 0.4928305768 0 3.4732257499 -1.1617212251 -1.8308436884 0 0.2483348258 2.851490056 0.624204873 0 1.1806471817 -1.5523705011 0.3291480258 0 -0.8455397097 3.5281360461 -0.2269114264 0 -2.1563879256 2.7771994234 -0.1964986615 0 2.3131249472 -3.8268711084 0.2086714763 0 1.0313859806 -3.2396109879 -1.4989907258 0 -2.5532592225 1.9618815384 -1.2612640288 0 -2.9822630584 2.8396537803 0.9327278603 0 2.2440655122 -4.8323536416 -0.7150447858 0 -3.7368526469 1.2252041065 -1.2107750277 0 -4.1688610847 2.1133307083 1.0056810638 0 -4.5292223216 1.3109385584 -0.0724726487 0 4.6291777351 1.2941405016 -0.563357592 0 3.0810373955 1.3802031748 -1.4461036692 0 -0.2722885751 0.8012758274 0.1823481851 0 0.8647497567 1.5116587509 -0.9501096302 0 1.6457156632 1.6883449524 2.7918976129 0 2.3631899479 0.0668617788 2.7930736376 0 0.6037903589 0.2668150137 2.6122380169 0 4.3228352331 -2.1705938057 0.6656376782 0 4.4795248521 -0.5900018107 1.4541580566 0 5.4672456696 -0.9819350998 0.0321968536 0 2.6002386735 -0.8912281917 -2.4270932912 0 4.3654564917 -0.7792503702 -2.3345563369 0 3.5603419828 -2.246841773 -1.788158577 0 -0.0968324917 2.7966005487 1.6609725371 0 1.1407601654 3.4839908413 0.6151082811 0 -0.4969804654 3.614422987 -1.2604742099 0 -1.000744319 4.5439136877 0.1491883455 0 2.8015654585 -3.7454088341 1.1645569725 0 0.3868252945 -2.6212903801 -2.1035050628 0 -1.9289210776 1.8939657496 -2.1455760912 0 -2.6952510807 3.4645227324 1.7719946575 0 2.7170574001 -5.8005644324 -0.671286562 0 -4.0322298783 0.5966721269 -2.0414887799 0 -4.8002150943 2.1723740382 1.8834339739 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF285/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF285 water Redundant internal coordinates found in file. (old form). 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 35 16 16 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3469635885 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614427103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105015 0.000000 6.462470 4.171159 0.000000 8.154774 2.294445 2.283554 0.000000 8.220427 4.641431 2.295670 2.368024 0.000000 9.082891 6.617325 4.218145 4.431514 2.217534 0.000000 7.854458 1.430354 2.825407 1.512924 3.779667 5.878655 0.000000 9.503704 2.344064 3.710645 1.507762 2.951700 4.596908 2.477754 0.000000 9.652297 1.428112 4.522478 2.304872 4.317755 5.983726 2.309548 1.534424 0.000000 6.719097 2.438914 3.086516 2.489944 4.378482 6.263401 1.536534 3.488292 3.091504 0.000000 7.971831 2.372148 3.018434 2.520325 4.395402 6.608048 1.521822 3.567724 3.552518 2.572618 0.000000 10.633311 3.020675 4.429217 2.496008 3.490807 5.063909 3.333977 1.532954 2.513711 4.669316 3.895637 0.000000 9.804759 3.667693 4.355562 2.565457 2.957614 3.871507 3.732844 1.527987 2.508156 4.343819 4.960499 2.534590 0.000000 6.779076 3.043531 4.351404 3.881651 5.873951 7.787167 2.572156 4.752881 3.994469 1.530463 3.076737 5.799172 5.703775 0.000000 7.475358 3.562974 1.229499 1.335876 1.448492 3.600487 2.467365 2.577014 3.609652 3.069405 3.051278 3.337246 3.173970 4.511125 0.000000 6.073423 4.410553 5.224464 5.035086 6.765358 8.451665 3.937006 5.887054 5.112792 2.550076 4.542796 7.099973 6.574123 1.542339 5.497834 0.000000 4.563395 5.355121 4.942305 5.394709 6.693547 8.234964 4.521236 6.483417 6.020527 3.071584 4.984508 7.723967 7.062487 2.542000 5.491565 1.511011 0.000000 9.348844 5.393220 3.298293 3.280437 1.384150 2.261265 4.690695 3.538860 5.042617 5.552516 5.056295 3.491365 3.550842 7.002609 2.543693 8.016422 7.984639 0.000000 8.079564 5.557736 3.109548 3.353221 1.366040 1.316584 4.721344 3.762757 5.032372 4.979780 5.534832 4.520491 3.223404 6.497895 2.492218 7.137467 6.932561 2.214461 0.000000 4.028208 5.866077 4.850408 5.465639 6.352630 7.579967 4.950170 6.519376 6.252294 3.474197 5.639751 7.875288 6.811743 3.492181 5.368560 2.537586 1.398562 7.704029 6.321528 0.000000 4.027546 6.115712 5.307698 6.123584 7.336206 8.955633 5.172100 7.359808 6.979597 3.926815 5.239508 8.456801 8.082182 3.245318 6.081448 2.526729 1.400401 8.544469 7.679850 2.401693 0.000000 9.808318 6.524092 4.290069 4.382385 2.186876 1.384760 5.853934 4.469636 5.979925 6.549634 6.355449 4.511365 4.028571 8.050962 3.602705 8.926462 8.805577 1.367120 2.149882 8.335125 9.428116 0.000000 2.733874 6.970898 5.140691 6.236214 6.698873 7.710784 5.892786 7.404587 7.352840 4.537473 6.425302 8.713539 7.620179 4.679068 5.853895 3.825072 2.436250 8.008778 6.538635 1.395040 2.787554 8.527083 0.000000 2.735231 7.183302 5.578564 6.825423 7.647042 9.079750 6.081482 8.160938 7.985664 4.895329 6.072596 9.247054 8.784835 4.494666 6.520146 3.816467 2.436392 8.828214 7.872099 2.787857 1.393156 9.608801 2.426536 0.000000 1.771327 7.544343 5.486307 6.859276 7.335162 8.477532 6.383107 8.163584 8.132430 5.132700 6.602391 9.349126 8.558335 5.067910 6.400191 4.302248 2.792068 8.561183 7.325491 2.396118 2.395930 9.166808 1.389580 1.391441 0.000000 10.717189 2.050350 5.520176 3.259401 5.137293 6.687246 3.237262 2.192231 1.088745 4.089787 4.272199 2.627456 2.995664 4.798690 4.559776 5.922539 6.955426 5.673173 5.862970 7.247093 7.909546 6.576146 8.391327 8.974321 9.171562 0.000000 9.283914 2.087503 4.758931 2.752708 4.600364 6.072770 2.717610 2.182036 1.095228 2.930802 4.153523 3.451888 2.600618 3.804611 3.919565 4.638756 5.562709 5.517390 5.054360 5.667258 6.674762 6.311167 6.823711 7.688287 7.733545 1.784205 0.000000 5.779446 3.358149 2.424566 2.702569 4.063233 5.869972 2.145012 3.969822 3.929249 1.090078 2.860573 5.134358 4.683500 2.160941 2.769878 2.816359 2.756380 5.301396 4.566753 2.938341 3.473041 6.234993 3.758153 4.193166 4.294901 4.982305 3.772507 0.000000 7.055945 2.642697 3.605104 2.663969 4.413292 6.054829 2.143902 3.305551 2.795403 1.094237 3.487018 4.694701 3.837551 2.157216 3.335351 2.741220 3.361071 5.651590 4.785771 3.461546 4.484212 6.496481 4.617873 5.433633 5.468589 3.790489 2.274911 1.754982 0.000000 8.272923 2.542274 4.015749 3.434669 5.458163 7.663430 2.139145 4.301352 3.926986 2.889159 1.090888 4.599714 5.729957 2.829217 4.096787 4.324858 4.957026 6.126671 6.563069 5.842459 5.118614 7.428067 6.723684 6.097580 6.817398 4.507126 4.485059 3.357883 3.826715 0.000000 8.852459 2.667186 3.347349 2.658594 4.304889 6.499329 2.151642 3.453425 3.679696 3.498316 1.091138 3.341817 4.911436 4.114700 3.176673 5.603274 6.058882 4.673628 5.579272 6.648325 6.302629 6.026890 7.388036 7.074638 7.567326 4.231612 4.495642 3.781666 4.283011 1.773127 0.000000 7.131261 3.330635 2.511223 2.916396 4.339069 6.505954 2.168320 4.226922 4.406733 2.769660 1.088411 4.629939 5.478627 3.280117 2.975685 4.560432 4.670077 5.045515 5.420338 5.276763 4.722291 6.305778 5.863030 5.363660 5.886058 5.229106 4.883290 2.637713 3.782599 1.771619 1.779935 0.000000 10.686074 3.916429 4.294005 2.810920 3.015845 4.416976 3.914936 2.178877 3.470385 5.226276 4.312330 1.089237 2.823487 6.467194 3.220058 7.744951 8.197821 2.644051 4.081918 8.250514 8.862188 3.648634 8.944883 9.517171 9.540692 3.688992 4.313893 5.493700 5.303582 5.155517 3.656829 4.854020 0.000000 10.656461 2.706201 4.516361 2.709798 4.079931 5.886058 3.102505 2.174716 2.709061 4.587698 3.299869 1.091682 3.482921 5.516852 3.615853 6.938398 7.622208 4.089236 5.256537 7.959000 8.228773 5.263104 8.826421 9.072140 9.332829 2.764554 3.774784 5.112033 4.823285 3.874388 2.589023 4.134804 1.773298 0.000000 11.581191 3.571174 5.469709 3.434892 4.342466 5.618076 4.185444 2.153698 2.792063 5.444548 4.833394 1.092984 2.734842 6.502511 4.334571 7.762676 8.503128 4.251268 5.207541 8.641041 9.317172 5.076710 9.546301 10.167738 10.256588 2.497511 3.668659 6.012041 5.325965 5.417604 4.284574 5.645280 1.767437 1.775156 0.000000 9.059991 3.908524 4.204444 2.727149 3.043799 3.804968 3.780332 2.176966 2.833943 3.992397 5.146356 3.481567 1.091232 5.371202 3.170050 6.020379 6.407684 3.955716 2.972806 6.004826 7.508143 4.311663 6.790982 8.162844 7.824512 3.516524 2.520498 4.233812 3.311687 5.899422 5.312652 5.542719 3.764187 4.322796 3.778368 0.000000 10.722260 3.996424 5.403566 3.449666 4.022750 4.730634 4.404119 2.132457 2.632567 5.014938 5.656689 2.848823 1.093657 6.235963 4.223274 7.081682 7.730076 4.468564 4.227005 7.518935 8.818197 4.852913 8.421884 9.610348 9.412822 2.739643 2.665018 5.508317 4.406802 6.306072 5.569342 6.301996 3.307388 3.795153 2.618500 1.771185 0.000000 10.107623 4.506490 4.450304 3.025407 2.565314 3.061257 4.406516 2.188346 3.467988 5.105495 5.457109 2.711948 1.089448 6.540786 3.260096 7.429647 7.775305 2.835379 2.732184 7.440906 8.722462 3.093385 8.101699 9.303613 9.002357 3.896293 3.674533 5.278539 4.700518 6.334698 5.270112 5.867125 2.570666 3.755347 2.924032 1.779810 1.760848 0.000000 6.620002 3.489346 4.357803 4.239104 6.156750 8.175969 2.855267 5.273805 4.657365 2.166688 2.781629 6.131012 6.372316 1.094093 4.724326 2.158660 2.773508 7.196350 6.906091 3.907717 2.976223 8.326236 4.895505 4.180632 4.985790 5.435090 4.664650 2.489666 3.064876 2.354505 3.845106 2.792059 6.722884 5.696920 6.920203 6.130788 6.975886 7.120937 0.000000 7.840979 2.699066 5.090219 4.162397 6.366347 8.300998 2.779112 4.731592 3.678276 2.161870 3.325943 5.680877 5.745060 1.093875 5.044631 2.157854 3.468349 7.415412 7.048986 4.413997 4.185137 8.494008 5.676889 5.497575 6.110943 4.284073 3.526924 3.062833 2.533019 2.866659 4.232569 3.824537 6.488643 5.333739 6.245219 5.525180 6.105278 6.668771 1.760106 0.000000 6.536630 4.484874 5.569471 5.114812 6.799106 8.318549 4.193944 5.756703 4.900488 2.783380 5.097977 7.083729 6.236939 2.165543 5.660131 1.094162 2.141640 8.088754 7.026420 2.638025 3.403973 8.897127 4.025867 4.568528 4.793367 5.669848 4.222370 3.169546 2.524332 4.972187 6.098936 5.236036 7.772191 7.057763 7.639993 5.590587 6.640882 7.148059 3.060033 2.493395 0.000000 6.534097 5.029234 6.175200 5.950561 7.786528 9.525308 4.718364 6.751220 5.840104 3.480015 5.138897 7.882707 7.516063 2.156418 6.477309 1.094232 2.139227 9.003072 8.211535 3.326645 2.728526 9.959422 4.511056 4.083905 4.790764 6.539478 5.405087 3.813015 3.726002 4.705522 6.192752 5.189867 8.584395 7.621902 8.507854 7.010355 7.956204 8.406615 2.481058 2.434453 1.762067 0.000000 9.819047 5.283064 3.538772 3.405518 2.157036 3.320909 4.659290 3.648426 5.100660 5.744018 4.753059 3.200236 4.012355 7.094367 2.852140 8.254818 8.305311 1.076535 3.237878 8.193407 8.767523 2.241686 8.549860 9.106971 8.990959 5.632310 5.758954 5.575451 5.988308 5.788774 4.168650 4.798326 2.245712 3.585528 4.003108 4.592040 4.846405 3.397054 7.172519 7.438037 8.421894 9.176132 0.000000 7.394628 5.592105 3.216146 3.536312 2.140701 2.143204 4.718818 4.039839 5.068169 4.641604 5.684333 5.081358 3.424990 6.116446 2.773183 6.546432 6.264846 3.241946 1.078525 5.509894 7.098688 3.204054 5.709396 7.268972 6.614759 5.974965 4.868563 4.168155 4.317407 6.642494 5.925256 5.534118 4.833576 5.790794 5.749729 2.827901 4.390444 3.211053 6.615040 6.725603 6.354206 7.638071 4.216022 0.000000 4.876172 5.654294 4.974189 5.250879 6.120395 7.200764 4.886116 6.110337 5.807524 3.415646 5.836400 7.556105 6.214457 3.650888 5.260314 2.743265 2.151917 7.501027 5.961132 1.084628 3.388187 8.043855 2.142361 3.872451 3.376277 6.772877 5.084574 3.059025 3.062661 6.099095 6.793437 5.630190 7.969192 7.758631 8.229021 5.324457 6.841125 6.885205 4.319851 4.424082 2.407038 3.626249 8.070751 5.074642 0.000000 4.876311 6.109091 5.750094 6.419408 7.844514 9.618483 5.281889 7.628021 7.136100 4.201913 5.128549 8.606968 8.510739 3.218374 6.501816 2.724170 2.153544 8.982886 8.338620 3.388030 1.084991 9.970976 3.872518 2.141141 3.376897 7.988222 6.932969 3.935811 4.888470 4.799896 6.178554 4.670655 9.068192 8.247278 9.456439 8.040343 9.204725 9.188407 2.685186 4.006713 3.748431 2.582622 9.086643 7.845751 4.289670 0.000000 10.734313 7.429056 5.285836 5.360689 3.241512 2.157897 6.828500 5.323874 6.850058 7.597178 7.253063 5.148211 4.840995 9.090156 4.626940 9.995710 9.876939 2.198398 3.175699 9.401057 10.474182 1.078456 9.555387 10.623457 10.170576 7.348652 7.231614 7.297203 7.548337 8.320167 6.823027 7.215298 4.188386 5.896929 5.592639 5.215178 5.540513 3.819356 9.341769 9.504867 9.965900 11.022861 2.757014 4.193926 9.108482 11.004751 0.000000 2.872221 7.560130 5.471861 6.605877 6.752784 7.456370 6.482977 7.700647 7.769359 5.177104 7.131415 9.047263 7.711562 5.523890 6.116567 4.694802 3.417231 8.055711 6.375859 2.158681 3.870318 8.403907 1.082768 3.406489 2.152720 8.814268 7.181015 4.373154 5.099874 7.536076 8.034618 6.577132 9.208334 9.277807 9.850493 6.808243 8.514704 8.111529 5.833974 6.492607 4.713257 5.437802 8.708223 5.466917 2.473401 4.955273 9.399732 0.000000 2.873522 7.906998 6.188287 7.570602 8.351396 9.816751 6.787377 8.955658 8.809052 5.727770 6.564223 9.944207 9.662395 5.247353 7.215278 4.683066 3.417858 9.454913 8.645111 3.870690 2.157326 10.268407 3.406171 1.082841 2.154316 9.781183 8.592293 5.027497 6.368465 6.527604 7.521635 5.776295 10.177153 9.691675 10.899426 9.095769 10.512519 10.144406 4.749837 6.214835 5.521005 4.802894 9.660435 8.110505 4.955276 2.472436 11.251832 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970169 0.1152450 0.0922100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.31D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211663429 -1513.77211663 1 1.508081452324e+03 -8.321153405513e+03 2.911002579740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0923 243.48 0.0081 0.000 93 98 0.19294 94 97 -0.12489 94 98 0.27074 95 97 0.45944 95 98 0.16585 96 97 -0.33348 96 98 -0.12237 -1513.58497960 2 Singlet-A 5.3427 232.06 0.0057 0.000 91 99 -0.11063 95 99 0.37873 96 99 0.55426 3 Singlet-A 5.5905 221.78 0.1719 0.000 93 97 -0.12112 94 97 -0.22097 95 97 -0.12716 95 98 0.45339 96 97 0.22910 96 98 -0.38295 4 Singlet-A 5.6205 220.59 0.0043 0.000 95 97 0.43505 96 97 0.54556 5 Singlet-A 5.7044 217.35 0.0005 0.000 95 98 0.43641 96 98 0.54140 6 Singlet-A 5.7918 214.07 0.0031 0.000 95 99 0.55400 95 101 -0.13739 96 99 -0.35558 96 101 0.10156 7 Singlet-A 5.8122 213.32 0.0025 0.000 95 99 0.18193 95 101 0.36042 95 102 0.36622 96 99 -0.11388 96 101 -0.26201 96 102 -0.26225 8 Singlet-A 5.8920 210.43 0.0047 0.000 89 99 -0.22234 91 99 0.57678 91 100 0.10441 92 99 -0.18758 96 99 0.17448 9 Singlet-A 6.0510 204.90 0.0014 0.000 95 100 0.13635 95 101 -0.26914 95 102 0.37003 95 103 -0.20258 96 100 -0.22792 96 101 0.25094 96 102 -0.29245 10 Singlet-A 6.0789 203.96 0.0503 0.000 95 100 0.33313 95 101 -0.19629 95 102 0.14114 96 100 0.42857 96 101 -0.12664 96 103 0.20227 96 105 0.10157 PT76922.700S Thu Dec 2 12:08:19 2021 GINC-CIBELES2-332 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=2.744e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0336431654 0.3792816579 0.0071063405 0 2.979289169 1.5080422376 0.6349950077 0 0.0893515896 -1.4887605059 0.8919049655 0 2.0643756476 -0.5559239651 0.2257848256 0 1.5395335821 -2.8023289952 -0.3087655887 0 1.4432055448 -4.4579443808 -1.7808782969 0 1.7642059569 0.7864279518 0.8558065126 0 3.4160219847 -0.5277662025 -0.4417530057 0 3.5828110759 0.99352841 -0.5526667062 0 0.5982729926 1.4532702838 0.1095770623 0 1.5759535096 0.6878575015 2.3627192223 0 4.4840294507 -1.1073014773 0.4928305768 0 3.4732257499 -1.1617212251 -1.8308436884 0 0.2483348258 2.851490056 0.624204873 0 1.1806471817 -1.5523705011 0.3291480258 0 -0.8455397097 3.5281360461 -0.2269114264 0 -2.1563879256 2.7771994234 -0.1964986615 0 2.3131249472 -3.8268711084 0.2086714763 0 1.0313859806 -3.2396109879 -1.4989907258 0 -2.5532592225 1.9618815384 -1.2612640288 0 -2.9822630584 2.8396537803 0.9327278603 0 2.2440655122 -4.8323536416 -0.7150447858 0 -3.7368526469 1.2252041065 -1.2107750277 0 -4.1688610847 2.1133307083 1.0056810638 0 -4.5292223216 1.3109385584 -0.0724726487 0 4.6291777351 1.2941405016 -0.563357592 0 3.0810373955 1.3802031748 -1.4461036692 0 -0.2722885751 0.8012758274 0.1823481851 0 0.8647497567 1.5116587509 -0.9501096302 0 1.6457156632 1.6883449524 2.7918976129 0 2.3631899479 0.0668617788 2.7930736376 0 0.6037903589 0.2668150137 2.6122380169 0 4.3228352331 -2.1705938057 0.6656376782 0 4.4795248521 -0.5900018107 1.4541580566 0 5.4672456696 -0.9819350998 0.0321968536 0 2.6002386735 -0.8912281917 -2.4270932912 0 4.3654564917 -0.7792503702 -2.3345563369 0 3.5603419828 -2.246841773 -1.788158577 0 -0.0968324917 2.7966005487 1.6609725371 0 1.1407601654 3.4839908413 0.6151082811 0 -0.4969804654 3.614422987 -1.2604742099 0 -1.000744319 4.5439136877 0.1491883455 0 2.8015654585 -3.7454088341 1.1645569725 0 0.3868252945 -2.6212903801 -2.1035050628 0 -1.9289210776 1.8939657496 -2.1455760912 0 -2.6952510807 3.4645227324 1.7719946575 0 2.7170574001 -5.8005644324 -0.671286562 0 -4.0322298783 0.5966721269 -2.0414887799 0 -4.8002150943 2.1723740382 1.8834339739 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF285/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF285 water Redundant internal coordinates found in file. (old form). 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 35 16 16 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2388.3469635885 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614427103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105015 0.000000 6.462470 4.171159 0.000000 8.154774 2.294445 2.283554 0.000000 8.220427 4.641431 2.295670 2.368024 0.000000 9.082891 6.617325 4.218145 4.431514 2.217534 0.000000 7.854458 1.430354 2.825407 1.512924 3.779667 5.878655 0.000000 9.503704 2.344064 3.710645 1.507762 2.951700 4.596908 2.477754 0.000000 9.652297 1.428112 4.522478 2.304872 4.317755 5.983726 2.309548 1.534424 0.000000 6.719097 2.438914 3.086516 2.489944 4.378482 6.263401 1.536534 3.488292 3.091504 0.000000 7.971831 2.372148 3.018434 2.520325 4.395402 6.608048 1.521822 3.567724 3.552518 2.572618 0.000000 10.633311 3.020675 4.429217 2.496008 3.490807 5.063909 3.333977 1.532954 2.513711 4.669316 3.895637 0.000000 9.804759 3.667693 4.355562 2.565457 2.957614 3.871507 3.732844 1.527987 2.508156 4.343819 4.960499 2.534590 0.000000 6.779076 3.043531 4.351404 3.881651 5.873951 7.787167 2.572156 4.752881 3.994469 1.530463 3.076737 5.799172 5.703775 0.000000 7.475358 3.562974 1.229499 1.335876 1.448492 3.600487 2.467365 2.577014 3.609652 3.069405 3.051278 3.337246 3.173970 4.511125 0.000000 6.073423 4.410553 5.224464 5.035086 6.765358 8.451665 3.937006 5.887054 5.112792 2.550076 4.542796 7.099973 6.574123 1.542339 5.497834 0.000000 4.563395 5.355121 4.942305 5.394709 6.693547 8.234964 4.521236 6.483417 6.020527 3.071584 4.984508 7.723967 7.062487 2.542000 5.491565 1.511011 0.000000 9.348844 5.393220 3.298293 3.280437 1.384150 2.261265 4.690695 3.538860 5.042617 5.552516 5.056295 3.491365 3.550842 7.002609 2.543693 8.016422 7.984639 0.000000 8.079564 5.557736 3.109548 3.353221 1.366040 1.316584 4.721344 3.762757 5.032372 4.979780 5.534832 4.520491 3.223404 6.497895 2.492218 7.137467 6.932561 2.214461 0.000000 4.028208 5.866077 4.850408 5.465639 6.352630 7.579967 4.950170 6.519376 6.252294 3.474197 5.639751 7.875288 6.811743 3.492181 5.368560 2.537586 1.398562 7.704029 6.321528 0.000000 4.027546 6.115712 5.307698 6.123584 7.336206 8.955633 5.172100 7.359808 6.979597 3.926815 5.239508 8.456801 8.082182 3.245318 6.081448 2.526729 1.400401 8.544469 7.679850 2.401693 0.000000 9.808318 6.524092 4.290069 4.382385 2.186876 1.384760 5.853934 4.469636 5.979925 6.549634 6.355449 4.511365 4.028571 8.050962 3.602705 8.926462 8.805577 1.367120 2.149882 8.335125 9.428116 0.000000 2.733874 6.970898 5.140691 6.236214 6.698873 7.710784 5.892786 7.404587 7.352840 4.537473 6.425302 8.713539 7.620179 4.679068 5.853895 3.825072 2.436250 8.008778 6.538635 1.395040 2.787554 8.527083 0.000000 2.735231 7.183302 5.578564 6.825423 7.647042 9.079750 6.081482 8.160938 7.985664 4.895329 6.072596 9.247054 8.784835 4.494666 6.520146 3.816467 2.436392 8.828214 7.872099 2.787857 1.393156 9.608801 2.426536 0.000000 1.771327 7.544343 5.486307 6.859276 7.335162 8.477532 6.383107 8.163584 8.132430 5.132700 6.602391 9.349126 8.558335 5.067910 6.400191 4.302248 2.792068 8.561183 7.325491 2.396118 2.395930 9.166808 1.389580 1.391441 0.000000 10.717189 2.050350 5.520176 3.259401 5.137293 6.687246 3.237262 2.192231 1.088745 4.089787 4.272199 2.627456 2.995664 4.798690 4.559776 5.922539 6.955426 5.673173 5.862970 7.247093 7.909546 6.576146 8.391327 8.974321 9.171562 0.000000 9.283914 2.087503 4.758931 2.752708 4.600364 6.072770 2.717610 2.182036 1.095228 2.930802 4.153523 3.451888 2.600618 3.804611 3.919565 4.638756 5.562709 5.517390 5.054360 5.667258 6.674762 6.311167 6.823711 7.688287 7.733545 1.784205 0.000000 5.779446 3.358149 2.424566 2.702569 4.063233 5.869972 2.145012 3.969822 3.929249 1.090078 2.860573 5.134358 4.683500 2.160941 2.769878 2.816359 2.756380 5.301396 4.566753 2.938341 3.473041 6.234993 3.758153 4.193166 4.294901 4.982305 3.772507 0.000000 7.055945 2.642697 3.605104 2.663969 4.413292 6.054829 2.143902 3.305551 2.795403 1.094237 3.487018 4.694701 3.837551 2.157216 3.335351 2.741220 3.361071 5.651590 4.785771 3.461546 4.484212 6.496481 4.617873 5.433633 5.468589 3.790489 2.274911 1.754982 0.000000 8.272923 2.542274 4.015749 3.434669 5.458163 7.663430 2.139145 4.301352 3.926986 2.889159 1.090888 4.599714 5.729957 2.829217 4.096787 4.324858 4.957026 6.126671 6.563069 5.842459 5.118614 7.428067 6.723684 6.097580 6.817398 4.507126 4.485059 3.357883 3.826715 0.000000 8.852459 2.667186 3.347349 2.658594 4.304889 6.499329 2.151642 3.453425 3.679696 3.498316 1.091138 3.341817 4.911436 4.114700 3.176673 5.603274 6.058882 4.673628 5.579272 6.648325 6.302629 6.026890 7.388036 7.074638 7.567326 4.231612 4.495642 3.781666 4.283011 1.773127 0.000000 7.131261 3.330635 2.511223 2.916396 4.339069 6.505954 2.168320 4.226922 4.406733 2.769660 1.088411 4.629939 5.478627 3.280117 2.975685 4.560432 4.670077 5.045515 5.420338 5.276763 4.722291 6.305778 5.863030 5.363660 5.886058 5.229106 4.883290 2.637713 3.782599 1.771619 1.779935 0.000000 10.686074 3.916429 4.294005 2.810920 3.015845 4.416976 3.914936 2.178877 3.470385 5.226276 4.312330 1.089237 2.823487 6.467194 3.220058 7.744951 8.197821 2.644051 4.081918 8.250514 8.862188 3.648634 8.944883 9.517171 9.540692 3.688992 4.313893 5.493700 5.303582 5.155517 3.656829 4.854020 0.000000 10.656461 2.706201 4.516361 2.709798 4.079931 5.886058 3.102505 2.174716 2.709061 4.587698 3.299869 1.091682 3.482921 5.516852 3.615853 6.938398 7.622208 4.089236 5.256537 7.959000 8.228773 5.263104 8.826421 9.072140 9.332829 2.764554 3.774784 5.112033 4.823285 3.874388 2.589023 4.134804 1.773298 0.000000 11.581191 3.571174 5.469709 3.434892 4.342466 5.618076 4.185444 2.153698 2.792063 5.444548 4.833394 1.092984 2.734842 6.502511 4.334571 7.762676 8.503128 4.251268 5.207541 8.641041 9.317172 5.076710 9.546301 10.167738 10.256588 2.497511 3.668659 6.012041 5.325965 5.417604 4.284574 5.645280 1.767437 1.775156 0.000000 9.059991 3.908524 4.204444 2.727149 3.043799 3.804968 3.780332 2.176966 2.833943 3.992397 5.146356 3.481567 1.091232 5.371202 3.170050 6.020379 6.407684 3.955716 2.972806 6.004826 7.508143 4.311663 6.790982 8.162844 7.824512 3.516524 2.520498 4.233812 3.311687 5.899422 5.312652 5.542719 3.764187 4.322796 3.778368 0.000000 10.722260 3.996424 5.403566 3.449666 4.022750 4.730634 4.404119 2.132457 2.632567 5.014938 5.656689 2.848823 1.093657 6.235963 4.223274 7.081682 7.730076 4.468564 4.227005 7.518935 8.818197 4.852913 8.421884 9.610348 9.412822 2.739643 2.665018 5.508317 4.406802 6.306072 5.569342 6.301996 3.307388 3.795153 2.618500 1.771185 0.000000 10.107623 4.506490 4.450304 3.025407 2.565314 3.061257 4.406516 2.188346 3.467988 5.105495 5.457109 2.711948 1.089448 6.540786 3.260096 7.429647 7.775305 2.835379 2.732184 7.440906 8.722462 3.093385 8.101699 9.303613 9.002357 3.896293 3.674533 5.278539 4.700518 6.334698 5.270112 5.867125 2.570666 3.755347 2.924032 1.779810 1.760848 0.000000 6.620002 3.489346 4.357803 4.239104 6.156750 8.175969 2.855267 5.273805 4.657365 2.166688 2.781629 6.131012 6.372316 1.094093 4.724326 2.158660 2.773508 7.196350 6.906091 3.907717 2.976223 8.326236 4.895505 4.180632 4.985790 5.435090 4.664650 2.489666 3.064876 2.354505 3.845106 2.792059 6.722884 5.696920 6.920203 6.130788 6.975886 7.120937 0.000000 7.840979 2.699066 5.090219 4.162397 6.366347 8.300998 2.779112 4.731592 3.678276 2.161870 3.325943 5.680877 5.745060 1.093875 5.044631 2.157854 3.468349 7.415412 7.048986 4.413997 4.185137 8.494008 5.676889 5.497575 6.110943 4.284073 3.526924 3.062833 2.533019 2.866659 4.232569 3.824537 6.488643 5.333739 6.245219 5.525180 6.105278 6.668771 1.760106 0.000000 6.536630 4.484874 5.569471 5.114812 6.799106 8.318549 4.193944 5.756703 4.900488 2.783380 5.097977 7.083729 6.236939 2.165543 5.660131 1.094162 2.141640 8.088754 7.026420 2.638025 3.403973 8.897127 4.025867 4.568528 4.793367 5.669848 4.222370 3.169546 2.524332 4.972187 6.098936 5.236036 7.772191 7.057763 7.639993 5.590587 6.640882 7.148059 3.060033 2.493395 0.000000 6.534097 5.029234 6.175200 5.950561 7.786528 9.525308 4.718364 6.751220 5.840104 3.480015 5.138897 7.882707 7.516063 2.156418 6.477309 1.094232 2.139227 9.003072 8.211535 3.326645 2.728526 9.959422 4.511056 4.083905 4.790764 6.539478 5.405087 3.813015 3.726002 4.705522 6.192752 5.189867 8.584395 7.621902 8.507854 7.010355 7.956204 8.406615 2.481058 2.434453 1.762067 0.000000 9.819047 5.283064 3.538772 3.405518 2.157036 3.320909 4.659290 3.648426 5.100660 5.744018 4.753059 3.200236 4.012355 7.094367 2.852140 8.254818 8.305311 1.076535 3.237878 8.193407 8.767523 2.241686 8.549860 9.106971 8.990959 5.632310 5.758954 5.575451 5.988308 5.788774 4.168650 4.798326 2.245712 3.585528 4.003108 4.592040 4.846405 3.397054 7.172519 7.438037 8.421894 9.176132 0.000000 7.394628 5.592105 3.216146 3.536312 2.140701 2.143204 4.718818 4.039839 5.068169 4.641604 5.684333 5.081358 3.424990 6.116446 2.773183 6.546432 6.264846 3.241946 1.078525 5.509894 7.098688 3.204054 5.709396 7.268972 6.614759 5.974965 4.868563 4.168155 4.317407 6.642494 5.925256 5.534118 4.833576 5.790794 5.749729 2.827901 4.390444 3.211053 6.615040 6.725603 6.354206 7.638071 4.216022 0.000000 4.876172 5.654294 4.974189 5.250879 6.120395 7.200764 4.886116 6.110337 5.807524 3.415646 5.836400 7.556105 6.214457 3.650888 5.260314 2.743265 2.151917 7.501027 5.961132 1.084628 3.388187 8.043855 2.142361 3.872451 3.376277 6.772877 5.084574 3.059025 3.062661 6.099095 6.793437 5.630190 7.969192 7.758631 8.229021 5.324457 6.841125 6.885205 4.319851 4.424082 2.407038 3.626249 8.070751 5.074642 0.000000 4.876311 6.109091 5.750094 6.419408 7.844514 9.618483 5.281889 7.628021 7.136100 4.201913 5.128549 8.606968 8.510739 3.218374 6.501816 2.724170 2.153544 8.982886 8.338620 3.388030 1.084991 9.970976 3.872518 2.141141 3.376897 7.988222 6.932969 3.935811 4.888470 4.799896 6.178554 4.670655 9.068192 8.247278 9.456439 8.040343 9.204725 9.188407 2.685186 4.006713 3.748431 2.582622 9.086643 7.845751 4.289670 0.000000 10.734313 7.429056 5.285836 5.360689 3.241512 2.157897 6.828500 5.323874 6.850058 7.597178 7.253063 5.148211 4.840995 9.090156 4.626940 9.995710 9.876939 2.198398 3.175699 9.401057 10.474182 1.078456 9.555387 10.623457 10.170576 7.348652 7.231614 7.297203 7.548337 8.320167 6.823027 7.215298 4.188386 5.896929 5.592639 5.215178 5.540513 3.819356 9.341769 9.504867 9.965900 11.022861 2.757014 4.193926 9.108482 11.004751 0.000000 2.872221 7.560130 5.471861 6.605877 6.752784 7.456370 6.482977 7.700647 7.769359 5.177104 7.131415 9.047263 7.711562 5.523890 6.116567 4.694802 3.417231 8.055711 6.375859 2.158681 3.870318 8.403907 1.082768 3.406489 2.152720 8.814268 7.181015 4.373154 5.099874 7.536076 8.034618 6.577132 9.208334 9.277807 9.850493 6.808243 8.514704 8.111529 5.833974 6.492607 4.713257 5.437802 8.708223 5.466917 2.473401 4.955273 9.399732 0.000000 2.873522 7.906998 6.188287 7.570602 8.351396 9.816751 6.787377 8.955658 8.809052 5.727770 6.564223 9.944207 9.662395 5.247353 7.215278 4.683066 3.417858 9.454913 8.645111 3.870690 2.157326 10.268407 3.406171 1.082841 2.154316 9.781183 8.592293 5.027497 6.368465 6.527604 7.521635 5.776295 10.177153 9.691675 10.899426 9.095769 10.512519 10.144406 4.749837 6.214835 5.521005 4.802894 9.660435 8.110505 4.955276 2.472436 11.251832 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970169 0.1152450 0.0922100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1199 RedAO= T EigKep= 1.16D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.93D-07 NBFU= 1197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1319 1319 1319 1319 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77848874473 -1513.84633824723 -0.067849502498 -1513.84629345647 0.000044790752 -1513.84665693331 -0.000363476835 -1513.84670096276 -0.000044029449 -1513.84670550603 -0.000004543274 -1513.84670608057 -0.000000574536 -1513.84670611772 -0.000000037151 -1513.84670612366 -0.000000005937 -1513.84670612410 -0.000000000445 -1513.84670612406 0.000000000042 -1513.84670612396 0.000000000099 -1513.84670612 12 1.507765897224e+03 -8.321255114528e+03 2.911345254366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT61695.400S Thu Dec 2 12:51:18 2021 GINC-CIBELES2-332 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8467061 RMSD=2.379e-09 Dipole=3.150226,2.3698687,-0.0393295 Quadrupole=2.1337906,-8.7352731,6.6014825,-5.1342041,-0.6355727,-8.0406863 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0336431654 0.3792816579 0.0071063405 0 2.979289169 1.5080422376 0.6349950077 0 0.0893515896 -1.4887605059 0.8919049655 0 2.0643756476 -0.5559239651 0.2257848256 0 1.5395335821 -2.8023289952 -0.3087655887 0 1.4432055448 -4.4579443808 -1.7808782969 0 1.7642059569 0.7864279518 0.8558065126 0 3.4160219847 -0.5277662025 -0.4417530057 0 3.5828110759 0.99352841 -0.5526667062 0 0.5982729926 1.4532702838 0.1095770623 0 1.5759535096 0.6878575015 2.3627192223 0 4.4840294507 -1.1073014773 0.4928305768 0 3.4732257499 -1.1617212251 -1.8308436884 0 0.2483348258 2.851490056 0.624204873 0 1.1806471817 -1.5523705011 0.3291480258 0 -0.8455397097 3.5281360461 -0.2269114264 0 -2.1563879256 2.7771994234 -0.1964986615 0 2.3131249472 -3.8268711084 0.2086714763 0 1.0313859806 -3.2396109879 -1.4989907258 0 -2.5532592225 1.9618815384 -1.2612640288 0 -2.9822630584 2.8396537803 0.9327278603 0 2.2440655122 -4.8323536416 -0.7150447858 0 -3.7368526469 1.2252041065 -1.2107750277 0 -4.1688610847 2.1133307083 1.0056810638 0 -4.5292223216 1.3109385584 -0.0724726487 0 4.6291777351 1.2941405016 -0.563357592 0 3.0810373955 1.3802031748 -1.4461036692 0 -0.2722885751 0.8012758274 0.1823481851 0 0.8647497567 1.5116587509 -0.9501096302 0 1.6457156632 1.6883449524 2.7918976129 0 2.3631899479 0.0668617788 2.7930736376 0 0.6037903589 0.2668150137 2.6122380169 0 4.3228352331 -2.1705938057 0.6656376782 0 4.4795248521 -0.5900018107 1.4541580566 0 5.4672456696 -0.9819350998 0.0321968536 0 2.6002386735 -0.8912281917 -2.4270932912 0 4.3654564917 -0.7792503702 -2.3345563369 0 3.5603419828 -2.246841773 -1.788158577 0 -0.0968324917 2.7966005487 1.6609725371 0 1.1407601654 3.4839908413 0.6151082811 0 -0.4969804654 3.614422987 -1.2604742099 0 -1.000744319 4.5439136877 0.1491883455 0 2.8015654585 -3.7454088341 1.1645569725 0 0.3868252945 -2.6212903801 -2.1035050628 0 -1.9289210776 1.8939657496 -2.1455760912 0 -2.6952510807 3.4645227324 1.7719946575 0 2.7170574001 -5.8005644324 -0.671286562 0 -4.0322298783 0.5966721269 -2.0414887799 0 -4.8002150943 2.1723740382 1.8834339739