Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization oxpoconazole CONF360 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-2927502/Gau-1052.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927502/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF360/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 CONF360 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 1.7347 1.4122 1.4082 1.2152 1.4888 1.4844 1.3337 1.4302 1.3731 1.3566 1.3028 1.3695 1.5338 1.5212 1.5262 1.5261 1.522 1.0901 1.0953 1.5228 1.0934 1.0896 1.0874 1.0903 1.0899 1.0901 1.0904 1.0878 1.088 1.0902 1.0911 1.5321 1.0926 1.0934 1.5025 1.0926 1.0922 1.3917 1.3936 1.3606 1.0764 1.0791 1.388 1.0832 1.3862 1.0836 1.078 1.3847 1.0816 1.3865 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 109.8193 110.8802 119.9141 129.1961 127.665 124.7342 107.1532 105.4981 102.8387 110.3349 107.4923 113.7299 111.4675 110.553 98.6039 111.8138 115.3095 110.0702 109.1571 111.1329 105.1843 108.9121 111.9864 111.8162 111.0039 107.9574 116.6728 105.6354 109.0428 109.6434 109.4384 105.828 111.6742 109.6784 111.1056 107.5466 108.4692 108.2389 111.9722 109.4007 112.0653 107.794 108.1616 107.2481 113.2773 111.9889 108.0833 109.2065 106.5918 107.3769 112.1729 110.6757 110.8005 108.741 107.7062 106.5318 125.7531 117.9543 116.2913 112.9601 109.2328 108.5457 109.7423 109.5325 106.6228 121.421 120.4525 118.1039 105.0887 122.7439 132.1053 111.6447 122.2585 126.0923 121.4179 119.756 118.826 121.4117 119.7775 118.8103 110.6028 121.9968 127.3979 119.0535 120.2426 120.7039 119.0586 120.2831 120.6581 119.5525 119.493 120.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21.3621 -100.282 139.097 -35.9465 -155.9487 84.7243 1.5869 120.8961 -113.3039 -177.39 -58.0809 67.7191 -21.009 94.7385 -137.0291 157.8468 -86.4057 41.8267 4.9809 -175.449 -173.7856 5.7844 -101.7273 78.6677 69.5907 -110.0143 173.3904 -4.0601 0.85 -176.6006 -174.0095 6.7246 -1.1933 179.5407 0.9967 -179.7714 -0.431 179.0276 65.5602 -56.5295 -169.8722 -49.3867 -171.4764 75.181 -175.6694 62.2408 -51.1018 -179.9096 60.9683 -58.6573 -67.9296 172.9484 53.3228 59.6071 -59.515 -179.1406 33.1956 151.2553 -88.1193 -83.895 34.1647 154.79 153.8784 -88.0619 32.5634 -54.0887 -173.5249 67.6617 54.4408 -64.9954 176.1913 175.491 56.0547 -62.7586 -83.4227 40.6284 158.7065 166.7325 -69.2163 48.8618 45.1476 169.1987 -72.7232 172.6624 -65.6942 52.2557 -67.367 54.2764 172.2263 48.2959 169.9393 -72.1108 62.2066 -60.2284 -176.1167 -60.5376 177.0273 61.1391 -175.6085 61.9565 -53.9318 -102.1715 76.0689 19.9783 -161.7813 136.7098 -45.0498 178.1798 -1.9457 -0.1006 179.7739 -178.2568 2.0059 0.041 -179.6963 -0.2736 -179.6956 176.8359 -2.5861 0.0381 179.9541 -179.8375 0.0785 0.0794 -179.7465 179.8192 -0.0067 179.9011 0.087 -0.0145 -179.8286 -179.9589 -0.1447 -0.1336 179.6806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2387.4148611980 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.19D-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) 0.00179 0.00215 0.00332 0.00357 0.00435 0.00489 0.00512 0.00603 0.00805 0.01332 0.01583 0.01634 0.01798 0.02191 0.02219 0.02227 0.02243 0.02250 0.02267 0.02269 0.02276 0.02287 0.02353 0.02431 0.02501 0.02719 0.03533 0.03712 0.04184 0.04270 0.04494 0.04768 0.04856 0.04913 0.05350 0.05392 0.05441 0.05470 0.05613 0.05722 0.05791 0.05810 0.05903 0.05967 0.06249 0.07880 0.08330 0.08835 0.09035 0.09345 0.09406 0.10682 0.11157 0.12179 0.12632 0.12891 0.14103 0.15219 0.15381 0.15799 0.15987 0.15992 0.15999 0.15999 0.16000 0.16000 0.16007 0.16008 0.16022 0.16024 0.16068 0.16079 0.16128 0.16784 0.17972 0.19297 0.21029 0.21862 0.22000 0.22232 0.23254 0.23806 0.23839 0.24367 0.24964 0.24999 0.25314 0.25778 0.26885 0.27919 0.28990 0.29855 0.29921 0.30172 0.30443 0.31353 0.31722 0.32807 0.32876 0.33910 0.34268 0.34480 0.34525 0.34578 0.34637 0.34700 0.34710 0.34774 0.34784 0.34804 0.34827 0.34858 0.34964 0.35150 0.35240 0.35523 0.35575 0.35635 0.35799 0.35807 0.36109 0.36245 0.36462 0.36536 0.40046 0.41017 0.41633 0.43086 0.43257 0.45213 0.47031 0.47250 0.47560 0.48012 0.49035 0.51601 0.53670 0.58035 0.64615 0.82096 0.96009 -2.00310127e-09 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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1.96285 1.94036 1.87936 1.91109 1.87684 1.89063 1.95878 1.92730 1.92103 1.89629 1.89034 1.86738 2.19142 2.05571 2.03597 1.97076 1.90571 1.89374 1.91243 1.90718 1.87132 2.11865 2.10080 2.06304 1.83732 2.12933 2.31608 1.94582 2.12575 2.21147 2.11893 2.08714 2.07712 2.11902 2.08693 2.07724 1.92897 2.12634 2.22784 2.07236 2.10600 2.10482 2.07227 2.10707 2.10384 2.08179 2.08065 2.12074 0.36183 -1.75488 2.40907 -0.62584 -2.71671 1.47233 0.03948 2.11804 -1.95911 -3.08889 -1.01033 1.19570 -0.37898 1.63886 -2.41161 2.74765 -1.51769 0.71502 0.05328 -3.10252 -3.07222 0.05516 -1.75941 1.39525 1.25304 -1.87548 3.04313 -0.07017 0.01278 -3.10051 -3.05223 0.10672 -0.01734 -3.14158 0.01410 3.13730 -0.00564 3.12844 1.21206 -0.91946 -2.90755 -0.79020 -2.92172 1.37338 -2.99457 1.15709 -0.83100 -3.09963 1.09863 -0.98717 -1.15012 3.04814 0.96234 1.07601 -1.00891 -3.09471 0.58674 2.63459 -1.51166 -1.43656 0.61129 2.74822 2.69158 -1.54376 0.59317 -0.97319 -3.05866 1.14400 0.91518 -1.17029 3.03237 3.04703 0.96156 -1.11896 -1.42747 0.72267 2.79112 2.93382 -1.19922 0.86923 0.79499 2.94513 -1.26961 3.06323 -1.10133 0.95657 -1.13509 0.98354 3.04144 0.90691 3.02554 -1.19975 1.10735 -1.02472 -3.05892 -1.02896 3.12215 1.08795 -3.05155 1.09957 -0.93463 -1.80228 1.29849 0.32601 -2.85641 2.37162 -0.81080 3.10222 -0.03645 0.00059 -3.13808 -3.10247 0.03852 -0.00042 3.14057 -0.00460 -3.13813 3.10433 -0.02920 -0.00166 3.14106 3.13703 -0.00344 0.00132 -3.13810 -3.13968 0.00408 -3.14082 0.00259 -0.00035 -3.14012 3.14098 -0.00243 -0.00278 3.13700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000855 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.165216e-09 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 1.4341 1.4288 1.229 1.5062 1.5066 1.3369 1.4466 1.3846 1.3663 1.3163 1.385 1.5384 1.524 1.5335 1.5327 1.5286 1.0894 1.0934 1.5299 1.0936 1.0906 1.0898 1.0921 1.0907 1.0915 1.0929 1.0891 1.0893 1.0914 1.0936 1.542 1.0932 1.0942 1.5109 1.0941 1.0943 1.3984 1.4006 1.3669 1.0764 1.0786 1.3952 1.0846 1.3931 1.085 1.0784 1.3895 1.0828 1.3915 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 24 109.6069 110.6681 119.5511 129.7755 127.8351 124.5846 107.255 105.4555 102.8234 110.2802 107.2843 113.448 111.1661 111.3439 98.742 110.6589 115.0381 110.2542 109.5545 111.8235 105.3769 108.1865 110.9982 111.8671 110.9767 109.3576 116.5756 105.0397 108.5455 110.0732 109.3541 106.7716 110.7034 108.9692 109.9627 108.6698 109.4268 109.0759 110.9409 108.9522 111.292 108.5865 108.8068 108.1835 112.463 111.1744 107.6792 109.4976 107.5351 108.3256 112.2283 110.4252 110.0675 108.6505 108.3092 106.9934 125.5596 117.7841 116.6515 112.9168 109.1886 108.504 109.5739 109.2734 107.2188 121.3898 120.3669 118.2034 105.2713 122.0012 132.7018 111.4876 121.7961 126.7078 121.4057 119.584 119.0101 121.4109 119.5722 119.0169 110.5219 121.8304 127.646 118.7379 120.6649 120.5972 118.7329 120.7262 120.5408 119.2781 119.2129 121.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20.7295 -100.5475 138.0296 -35.8564 -155.6543 84.3587 2.2643 121.3556 -112.2482 -176.9789 -57.8876 68.5086 -21.7153 93.8986 -138.1764 157.428 -86.9581 40.9669 3.05 -177.7617 -176.0287 3.1597 -100.8007 79.9456 71.7996 -107.4541 174.3564 -4.0194 0.731 -177.6448 -174.8787 6.1156 -0.9929 -179.9985 0.8081 179.7539 -0.3241 179.247 69.443 -52.6833 -166.5931 -45.2771 -167.4034 78.6868 -171.5793 66.2944 -47.6154 -177.5976 62.9454 -56.5618 -65.898 174.645 55.1377 61.6501 -57.8069 -177.3141 33.618 150.9512 -86.6112 -82.3086 35.0246 157.4622 154.2167 -88.4501 33.9875 -55.7641 -175.2526 65.5416 52.4319 -67.0567 173.7376 174.5773 55.0888 -64.117 -81.7901 41.4041 159.9174 168.0933 -68.7126 49.8008 45.5478 168.7419 -72.7448 175.5122 -63.0997 54.8091 -65.0353 56.3528 174.2616 51.9637 173.3519 -68.7393 63.4427 -58.7153 -175.2663 -58.9575 178.8846 62.3336 -174.8442 62.9979 -53.5531 -103.2753 74.3865 18.6662 -163.6721 135.8705 -46.4677 177.745 -2.0874 0.0342 -179.7982 -177.7595 2.2063 -0.0244 179.9414 -0.2621 -179.8019 177.8636 -1.6762 -0.0948 179.9699 179.7385 -0.1968 0.0755 -179.8001 -179.8905 0.2339 -179.956 0.1482 -0.0206 -179.9164 179.9653 -0.1388 -0.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0630484808 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 7.838067 0.000000 9.326260 4.136243 0.000000 9.148345 2.268233 2.269213 0.000000 11.050100 4.597781 2.269760 2.348205 0.000000 12.840553 6.584282 4.155511 4.421013 2.200387 0.000000 7.858865 1.412153 2.804429 1.488755 3.735029 5.851918 0.000000 9.830847 2.331955 3.666485 1.484432 2.910879 4.574725 2.448519 0.000000 8.731629 1.408193 4.467736 2.282665 4.273001 5.965909 2.307740 1.526165 0.000000 6.692288 2.419116 2.949642 2.531166 4.401932 6.362428 1.533807 3.583121 3.220677 0.000000 8.163804 2.366313 3.133652 2.487549 4.339957 6.540212 1.521157 3.479842 3.503272 2.510916 0.000000 10.873077 3.055749 4.462401 2.493231 3.463378 5.006746 3.306862 1.526119 2.501358 4.719092 3.777743 0.000000 10.606443 3.627134 4.264701 2.540031 2.917257 3.875597 3.706038 1.521999 2.483983 4.486082 4.885898 2.514036 0.000000 6.742918 3.073778 3.566768 3.037675 4.582915 6.195028 2.601661 3.746025 3.295060 1.522847 3.913603 5.160937 4.158852 0.000000 9.709773 3.535715 1.215207 1.333673 1.430246 3.565495 2.444470 2.546474 3.572881 3.044751 3.073525 3.357012 3.116115 3.493547 0.000000 6.022843 4.501278 4.354276 4.431243 5.654742 7.065568 3.940854 5.246791 4.804137 2.535215 5.033151 6.669738 5.519103 1.532062 4.606284 0.000000 4.520752 4.900691 5.407562 5.388659 6.916343 8.481650 4.526158 6.185131 5.462280 3.055337 5.393744 7.513190 6.661908 2.529969 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4.446552 6.620178 2.155693 3.357003 3.554165 3.474474 1.090671 3.161164 4.841617 4.749755 3.379526 6.010900 6.444415 4.748722 5.735316 6.584361 7.099985 6.103421 7.340741 7.810095 7.905069 4.006108 4.445143 3.714528 3.687818 1.779857 1.777904 0.000000 10.432814 2.766998 4.599947 2.726393 4.139258 5.940388 3.077027 2.176308 2.709444 4.600657 3.144243 1.091485 3.483987 5.329420 3.681208 6.836307 7.470259 4.113226 5.327788 7.992672 7.860846 5.292010 8.816761 8.694869 9.127471 2.726486 3.773814 5.024200 5.134464 3.849986 3.859561 2.359981 0.000000 11.271751 3.624198 5.502572 3.436918 4.361693 5.638445 4.176603 2.152120 2.797862 5.542064 4.702100 1.092889 2.726634 5.832868 4.357464 7.371967 8.128995 4.229290 5.247061 8.894774 8.342916 5.063946 9.769029 9.262624 9.921795 2.492943 3.646564 6.058298 6.203741 5.386053 5.429238 4.074406 1.773743 0.000000 11.616871 3.954044 4.345927 2.807592 3.065697 4.471415 3.876834 2.178885 3.471124 5.261747 4.151965 1.089086 2.831643 5.716714 3.260351 7.202023 8.131689 2.651663 4.150760 8.763155 8.631022 3.671016 9.771006 9.649887 10.163193 3.674362 4.306679 5.968617 5.633995 4.510833 5.102923 3.515106 1.773100 1.767307 0.000000 11.504370 4.513089 4.431220 3.025391 2.550958 3.073472 4.411502 2.189875 3.462700 5.270042 5.391610 2.711957 1.089322 5.000541 3.245275 6.346015 7.525436 2.772349 2.765169 8.465473 7.924899 3.052973 9.616719 9.137671 9.900316 3.898852 3.648974 6.160407 5.717594 5.683120 6.335668 5.217333 3.758996 2.908252 2.581377 0.000000 10.043001 3.883722 4.122517 2.714906 2.982925 3.779757 3.800467 2.175509 2.826730 4.213252 5.132942 3.480445 1.091397 3.545594 3.105887 4.798549 5.978859 3.873483 2.956664 7.048665 6.298614 4.250611 8.201377 7.557839 8.404980 3.531618 2.501666 5.078391 4.781015 5.478536 5.926521 5.288174 4.323119 3.771624 3.767582 1.780840 0.000000 10.753007 3.990385 5.364839 3.444113 3.998867 4.728367 4.417104 2.132539 2.620252 5.217769 5.596612 2.852666 1.093583 4.789439 4.195115 6.171864 7.132389 4.411779 4.238612 8.201187 7.227017 4.813536 9.206410 8.339395 9.249290 2.751594 2.609968 5.897859 5.952636 6.169023 6.339095 5.450326 3.793156 2.615550 3.322799 1.760790 1.771330 0.000000 6.623838 2.887357 4.379130 3.336524 5.025687 6.533125 2.902621 3.661151 2.882959 2.168637 4.325027 5.082297 4.013036 1.093243 4.056917 2.156675 2.770081 6.236148 5.309859 3.913782 2.964207 7.019788 4.902725 4.174298 4.987899 3.750968 2.132590 2.483465 3.060801 4.809212 4.530991 5.017652 5.264198 5.562592 5.780470 4.974975 3.422719 4.380604 0.000000 7.847256 3.494074 3.033358 2.658389 3.652144 5.046948 2.836555 3.392474 3.393182 2.164849 4.196838 4.858624 3.520899 1.094225 2.814994 2.152974 3.466555 4.987516 3.766961 4.424903 4.174023 5.659704 5.688546 5.491873 6.115256 4.447039 2.886489 3.068159 2.546843 4.331687 4.728188 4.899550 5.205733 5.529761 5.248682 4.210371 2.757071 4.253076 1.758337 0.000000 6.535740 5.064287 3.974417 4.617545 5.504490 6.841998 4.204843 5.684867 5.479046 2.775932 5.104154 7.036093 6.003722 2.164276 4.484683 1.094146 2.141920 6.854914 5.555992 2.635631 3.405762 7.535214 4.023856 4.569332 4.792665 6.503253 4.988115 3.187425 2.498216 4.949735 5.274796 6.098763 7.146645 7.812008 7.398061 6.633937 5.228721 6.732892 3.057665 2.492792 0.000000 6.530002 5.209350 4.999498 5.008330 5.941698 7.012337 4.752177 5.667573 5.257664 3.478923 5.983960 7.159378 5.672243 2.155559 5.125578 1.094305 2.138218 7.313693 5.782893 3.320371 2.732248 7.848813 4.504914 4.084681 4.787442 6.181991 4.466222 3.832071 3.707640 6.083154 6.175526 6.867646 7.428753 7.735699 7.640984 6.422805 4.756304 6.185230 2.482834 2.421115 1.761683 0.000000 12.400698 5.270808 3.584349 3.347617 2.157560 3.320764 4.580108 3.579645 5.040749 5.685100 4.621123 3.158479 3.926033 6.174607 2.852426 7.444353 8.566136 1.076364 3.238311 9.052038 9.354455 2.241116 10.203605 10.473888 10.845406 5.562779 5.692111 6.572906 5.646851 4.442242 5.698230 4.199562 3.581498 3.952244 2.204086 3.311817 4.496226 4.769233 6.592886 5.512227 7.324328 7.890994 0.000000 10.944215 5.620274 3.164861 3.593150 2.140826 2.143174 4.780396 4.102486 5.112296 4.803120 5.766673 5.155236 3.474198 4.243205 2.771578 4.966899 6.444621 3.242441 1.078570 7.257822 7.238310 3.204269 8.614757 8.596262 9.190207 6.029921 4.907769 5.882305 4.729547 5.551277 6.682989 6.111354 5.875985 5.808919 4.914553 3.274627 2.852008 4.430086 4.796966 3.166374 4.803512 4.909656 4.216507 0.000000 4.876634 5.658635 5.260108 5.886137 7.222865 8.877283 4.909531 7.031424 6.540344 3.450992 5.293409 8.175582 7.737217 3.667768 5.945761 2.743130 2.151612 8.457486 7.577048 1.084592 3.388141 9.356633 2.142539 3.872389 3.376323 7.438243 6.232829 3.125573 3.070374 5.144187 4.991106 6.379664 7.972832 8.988259 8.643690 8.448124 7.147879 8.406665 4.330026 4.442050 2.402465 3.617559 8.684526 6.981098 0.000000 4.875902 5.110039 6.695908 5.975929 7.572745 8.878820 5.297412 6.255880 5.229788 4.196694 6.500087 7.632714 6.465294 3.204563 6.604975 2.724100 2.153759 8.840929 7.662255 3.388071 1.084976 9.535929 3.872612 2.141053 3.376933 5.825250 4.365242 3.939806 4.864774 6.959293 6.360907 7.302198 7.736521 7.988537 8.403726 7.453101 5.762913 6.620767 2.662040 3.984428 3.751539 2.592184 9.239601 6.944028 4.289596 0.000000 14.332248 7.429699 5.303887 5.339443 3.241526 2.157906 6.792464 5.295495 6.817299 7.631892 7.167352 5.139734 4.790823 7.659664 4.625666 8.764083 10.111223 2.198208 3.175615 10.781137 10.867387 1.078417 12.057718 12.133826 12.665640 7.314785 7.179720 8.648716 7.572926 6.937699 8.258789 6.871357 5.911080 5.564180 4.193874 3.768995 5.152442 5.493182 8.052717 6.726724 8.608178 8.908901 2.756378 4.193967 10.416764 10.575477 0.000000 2.873080 6.884001 7.484167 7.757375 9.428835 11.201303 6.509162 8.728873 7.910842 5.221079 6.698305 9.761671 9.572791 5.541421 8.072279 4.694960 3.417145 10.608950 9.889809 2.158683 3.870474 11.603390 1.082813 3.406685 2.152898 8.602651 7.622125 4.444890 5.112192 6.751366 6.034478 7.710614 9.388560 10.473019 10.384930 10.403534 9.066256 10.080074 5.844970 6.509591 4.710153 5.429791 10.714525 9.323095 2.473459 4.955415 12.658387 0.000000 2.872507 6.439362 8.556055 7.825383 9.699438 11.201865 6.806707 8.115365 6.864275 5.741911 7.689178 9.310362 8.574765 5.245139 8.569913 4.683244 3.418021 10.917159 9.954729 3.870651 2.157452 11.748137 3.406006 1.082831 2.154110 7.249976 6.185218 5.051608 6.355907 8.221345 7.210728 8.491007 9.187971 9.626476 10.185204 9.610794 8.016789 8.643221 4.740405 6.205073 5.522565 4.805782 11.169586 9.294636 4.955203 2.472678 12.788973 4.298545 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978009 0.0846327 0.0809591 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= 712 712 712 712 712 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 2372.2392464307 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 -0.0626414290 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 2372.5677602941 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 -0.0629871411 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 2376.3635535675 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 -0.0629996147 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 2374.5584520077 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 -0.0628848101 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 2375.3129655122 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 -0.0629565370 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 2375.1761505822 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 -0.0629181472 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 2375.2460782870 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 -0.0629238352 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 2375.2377292773 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 -0.0629215746 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 2375.2788320816 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 -0.0629214769 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 2375.2578412381 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 -0.0629188067 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 2375.2674581767 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 -0.0629193095 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 2375.2682277151 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 -0.0629199644 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 2375.2595356600 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 -0.0629200175 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 2375.2647654522 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 -0.0629208163 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= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.85D-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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04460466834 -1513.31826851797 -0.273663849634 -1513.69681829423 -0.378549776252 -1513.39615576696 0.300662527271 -1513.74174675646 -0.345590989506 -1513.76798825940 -0.026241502943 -1513.76830438195 -0.000316122542 -1513.76831209333 -0.000007711386 -1513.76831403988 -0.000001946546 -1513.76831415053 -0.000000110655 -1513.76831416128 -0.000000010745 -1513.76831416265 -0.000000001371 -1513.76831416254 0.000000000108 -1513.76831416271 -0.000000000170 -1513.76831416278 -0.000000000065 -1513.76831416292 -0.000000000146 -1513.76831416 16 1.508743237364e+03 -8.319180418219e+03 2.909305664078e+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. 5.83113415e-01 1.99927883e+00 -9.98760896e-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 -0.008796085 0.010743872 0.007169022 -0.001377871 0.013257016 0.009276530 -0.017628700 -0.008173830 0.006973243 -0.000772563 -0.004933235 0.000079564 -0.000608178 0.001179833 0.000877393 0.004142388 -0.008854391 -0.012518918 -0.009456079 -0.004813400 0.005994013 0.006274946 0.002660743 -0.003918442 0.007480769 0.006565370 -0.010909636 -0.003657406 0.000025672 0.001292570 0.000648347 -0.001693007 0.005761499 0.004828669 -0.001243069 0.004300188 0.001617731 -0.001043086 -0.006008302 0.003118147 -0.000285036 -0.003362216 0.008226693 0.007431173 -0.002454359 -0.001502208 -0.002477125 -0.002750413 0.000054218 -0.001883067 -0.002081601 0.006588274 -0.001296661 0.008656108 -0.014376654 0.005576574 -0.007940558 -0.000610254 -0.004580275 0.001696307 0.002744475 0.001771873 -0.003583889 0.011893762 -0.006175698 0.004025706 -0.002794712 -0.002261779 0.003762155 0.000875797 0.004709408 -0.002034646 0.004616531 -0.005422126 -0.003592856 -0.000043056 -0.000161535 0.001260227 -0.001460443 -0.001077513 0.000989750 0.001169339 0.000804546 0.000382454 0.000773618 -0.001136138 -0.000124710 -0.000905684 -0.002042307 -0.001709460 -0.000796065 0.002028513 -0.000800157 0.001806889 0.000633279 -0.001619166 -0.002164943 0.000634602 0.000861766 0.000623291 0.001484753 -0.001548680 -0.000738972 -0.001050831 -0.000633620 -0.000030112 -0.001565895 0.001055276 -0.001737335 -0.000594712 0.000621858 0.001073548 0.001977789 0.000360179 0.000312689 0.000969215 0.000562947 0.001521537 -0.001231846 0.000884873 -0.000416787 -0.001074017 0.000933160 -0.000133804 0.000897399 -0.001494145 -0.000678569 0.000771286 -0.000102623 -0.000176106 0.001001784 0.001016705 0.000340826 -0.001085279 0.000161127 0.000905237 -0.000124555 -0.000796785 0.000481761 -0.000293643 0.000054483 -0.000859705 0.000262633 0.000893722 -0.000397192 0.001186724 0.000082358 0.017628700 0.004371063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77206411691 -1513.77206564362 -0.000001526710 -1513.77206564836 -0.000000004743 -1513.77206565650 -0.000000008137 -1513.77206565670 -0.000000000201 -1513.77206565681 -0.000000000115 -1513.77206565696 -0.000000000152 -1513.77206565688 0.000000000087 -1513.77206566 8 1.508083567306e+03 -8.294373816481e+03 2.897304734069e+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) PT213702.800S Thu Dec 2 21:08:11 2021 6.08785224e-01 1.93089495e+00 -1.03420551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7720657 3.993E-9 2.803E-6 11.4957698,-19.4252021,7.9294322,16.6288862,8.9721115,-17.126408 C01 [X(C19H24Cl1N3O2)] 1.8200312 1.3622634 -0.016752 -0.000004157 0.000004160 0.000002477 -0.000001667 -0.000008503 0.000000355 0.000000189 0.000000628 -0.000004033 -0.000009171 0.000004828 0.000006144 -0.000006431 -0.000003819 -0.000011671 0.000001847 -0.000000781 -0.000002422 0.000002381 0.000004654 -0.000002838 0.000008796 0.000005686 -0.000000720 -0.000000942 -0.000003985 0.000004800 0.000001835 0.000000119 -0.000001434 -0.000000153 0.000001108 -0.000001475 -0.000002693 -0.000002075 0.000000216 0.000000573 -0.000000761 0.000001760 -0.000002562 0.000001394 0.000004320 0.000005288 -0.000004326 0.000007985 -0.000000053 0.000000773 -0.000001678 0.000001329 0.000000585 -0.000003291 0.000001859 -0.000002070 0.000008757 -0.000000968 0.000001922 0.000000381 -0.000000196 -0.000000799 0.000001337 0.000000715 -0.000002046 -0.000002003 0.000002492 0.000002696 -0.000002017 -0.000001495 -0.000000725 0.000000433 -0.000002237 0.000002919 0.000001724 0.000005459 -0.000006109 -0.000005569 -0.000000240 0.000001341 0.000000977 0.000000919 0.000002673 0.000000881 -0.000002032 -0.000001048 -0.000000247 -0.000000970 -0.000000788 -0.000000154 -0.000000723 -0.000001845 -0.000000903 -0.000001265 -0.000000731 -0.000000116 0.000000902 -0.000001469 0.000001065 -0.000001036 -0.000000051 0.000002425 0.000000195 0.000000566 0.000001364 0.000000520 0.000000474 0.000000561 0.000000208 0.000000917 0.000001196 0.000000464 0.000001268 -0.000000144 0.000001263 0.000001734 0.000000513 -0.000000217 0.000000428 -0.000001589 -0.000000417 -0.000000150 -0.000000991 -0.000000934 -0.000000458 -0.000001750 0.000001905 0.000001557 -0.000000939 0.000000683 0.000000561 -0.000000833 0.000000781 0.000000452 -0.000000369 -0.000000422 -0.000000631 -0.000001497 0.000000503 0.000000783 -0.000000086 0.000000369 0.000000285 0.000000789 -0.000000822 -0.000001432 -0.000001432 0.000000328 0.000000090 -0.000000262 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-CIBELES2-300 PAULAPLA Optimization oxpoconazole CONF360 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 CONF360 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/CONF360/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 1.4341 1.4288 1.229 1.5062 1.5066 1.3369 1.4466 1.3846 1.3663 1.3163 1.385 1.5384 1.524 1.5335 1.5327 1.5286 1.0894 1.0934 1.5299 1.0936 1.0906 1.0898 1.0921 1.0907 1.0915 1.0929 1.0891 1.0893 1.0914 1.0936 1.542 1.0932 1.0942 1.5109 1.0941 1.0943 1.3984 1.4006 1.3669 1.0764 1.0786 1.3952 1.0846 1.3931 1.085 1.0784 1.3895 1.0828 1.3915 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 24 109.6069 110.6681 119.5511 129.7755 127.8351 124.5846 107.255 105.4555 102.8234 110.2802 107.2843 113.448 111.1661 111.3439 98.742 110.6589 115.0381 110.2542 109.5545 111.8235 105.3769 108.1865 110.9982 111.8671 110.9767 109.3576 116.5756 105.0397 108.5455 110.0732 109.3541 106.7716 110.7034 108.9692 109.9627 108.6698 109.4268 109.0759 110.9409 108.9522 111.292 108.5865 108.8068 108.1835 112.463 111.1744 107.6792 109.4976 107.5351 108.3256 112.2283 110.4252 110.0675 108.6505 108.3092 106.9934 125.5596 117.7841 116.6515 112.9168 109.1886 108.504 109.5739 109.2734 107.2188 121.3898 120.3669 118.2034 105.2713 122.0012 132.7018 111.4876 121.7961 126.7078 121.4057 119.584 119.0101 121.4109 119.5722 119.0169 110.5219 121.8304 127.646 118.7379 120.6649 120.5972 118.7329 120.7262 120.5408 119.2781 119.2129 121.509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20.7295 -100.5475 138.0296 -35.8564 -155.6543 84.3587 2.2643 121.3556 -112.2482 -176.9789 -57.8876 68.5086 -21.7153 93.8986 -138.1764 157.428 -86.9581 40.9669 3.05 -177.7617 -176.0287 3.1597 -100.8007 79.9456 71.7996 -107.4541 174.3564 -4.0194 0.731 -177.6448 -174.8787 6.1156 -0.9929 -179.9985 0.8081 179.7539 -0.3241 179.247 69.443 -52.6833 -166.5931 -45.2771 -167.4034 78.6868 -171.5793 66.2944 -47.6154 -177.5976 62.9454 -56.5618 -65.898 174.645 55.1377 61.6501 -57.8069 -177.3141 33.618 150.9512 -86.6112 -82.3086 35.0246 157.4622 154.2167 -88.4501 33.9875 -55.7641 -175.2526 65.5416 52.4319 -67.0567 173.7376 174.5773 55.0888 -64.117 -81.7901 41.4041 159.9174 168.0933 -68.7126 49.8008 45.5478 168.7419 -72.7448 175.5122 -63.0997 54.8091 -65.0353 56.3528 174.2616 51.9637 173.3519 -68.7393 63.4427 -58.7153 -175.2663 -58.9575 178.8846 62.3336 -174.8442 62.9979 -53.5531 -103.2753 74.3865 18.6662 -163.6721 135.8705 -46.4677 177.745 -2.0874 0.0342 -179.7982 -177.7595 2.2063 -0.0244 179.9414 -0.2621 -179.8019 177.8636 -1.6762 -0.0948 179.9699 179.7385 -0.1968 0.0755 -179.8001 -179.8905 0.2339 -179.956 0.1482 -0.0206 -179.9164 179.9653 -0.1388 -0.1588 179.737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00181 0.00197 0.00270 0.00319 0.00368 0.00430 0.00480 0.00728 0.00744 0.01003 0.01137 0.01358 0.01633 0.01734 0.01754 0.02021 0.02028 0.02248 0.02556 0.02609 0.02666 0.02874 0.02892 0.02941 0.03551 0.03712 0.03815 0.03935 0.03979 0.04340 0.04365 0.04394 0.04466 0.04502 0.04518 0.04608 0.04638 0.04732 0.04795 0.05012 0.05290 0.05421 0.06159 0.06505 0.06666 0.06994 0.07684 0.07851 0.08231 0.08907 0.09445 0.09927 0.10102 0.10277 0.10673 0.11157 0.11433 0.11781 0.11878 0.11964 0.12098 0.12202 0.12384 0.12479 0.12542 0.13118 0.13840 0.14214 0.14459 0.14729 0.14961 0.15087 0.15437 0.15799 0.16582 0.17903 0.18182 0.18753 0.19212 0.19453 0.20048 0.20137 0.20609 0.21417 0.22442 0.22679 0.23589 0.23995 0.24216 0.24753 0.24951 0.26466 0.27007 0.27236 0.28316 0.28763 0.29345 0.29725 0.30756 0.31391 0.32256 0.32639 0.32800 0.32913 0.33290 0.33338 0.33373 0.33584 0.33668 0.33873 0.33951 0.34029 0.34053 0.34204 0.34341 0.34539 0.34755 0.34837 0.34874 0.35430 0.35711 0.35897 0.35996 0.36056 0.36139 0.37180 0.37358 0.37729 0.40322 0.40810 0.41659 0.43022 0.46012 0.46046 0.46188 0.50092 0.52171 0.56859 0.75006 0.77855 Angle between quadratic step and forces= 77.99 degrees. 1 2 0.00042571 0.00000009 0.00000005 0.00000000 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 3.34725 2.71001 2.70004 2.32243 2.84628 2.84705 2.52635 2.73359 2.61643 2.58199 2.48745 2.61721 2.90718 2.87990 2.89788 2.89638 2.88857 2.05870 2.06617 2.89100 2.06657 2.06102 2.05942 2.06386 2.06107 2.06261 2.06526 2.05807 2.05852 2.06244 2.06657 2.91400 2.06593 2.06779 2.85527 2.06764 2.06794 2.64259 2.64670 2.58308 2.03403 2.03820 2.63647 2.04958 2.63251 2.05031 2.03791 2.62584 2.04622 2.62959 2.04625 1.91300 1.93152 2.08656 2.26501 2.23114 2.17441 1.87195 1.84055 1.79461 1.92475 1.87246 1.98004 1.94021 1.94332 1.72337 1.93136 2.00779 1.92430 1.91209 1.95169 1.83917 1.88821 1.93728 1.95245 1.93691 1.90865 2.03463 1.83329 1.89448 1.92114 1.90859 1.86352 1.93214 1.90187 1.91921 1.89665 1.90986 1.90373 1.93628 1.90158 1.94241 1.89519 1.89904 1.88816 1.96285 1.94036 1.87936 1.91109 1.87684 1.89064 1.95875 1.92728 1.92104 1.89631 1.89035 1.86739 2.19143 2.05572 2.03595 1.97077 1.90570 1.89375 1.91243 1.90718 1.87132 2.11865 2.10080 2.06304 1.83733 2.12932 2.31608 1.94583 2.12574 2.21147 2.11893 2.08713 2.07712 2.11902 2.08693 2.07724 1.92897 2.12634 2.22784 2.07237 2.10600 2.10482 2.07228 2.10707 2.10383 2.08179 2.08066 2.12073 0.36180 -1.75489 2.40907 -0.62581 -2.71668 1.47234 0.03952 2.11805 -1.95910 -3.08886 -1.01033 1.19570 -0.37900 1.63884 -2.41163 2.74764 -1.51770 0.71501 0.05323 -3.10253 -3.07228 0.05515 -1.75930 1.39531 1.25314 -1.87543 3.04309 -0.07015 0.01276 -3.10049 -3.05221 0.10674 -0.01733 -3.14157 0.01410 3.13730 -0.00566 3.12845 1.21201 -0.91950 -2.90760 -0.79023 -2.92174 1.37334 -2.99462 1.15706 -0.83105 -3.09966 1.09860 -0.98719 -1.15014 3.04813 0.96234 1.07600 -1.00892 -3.09472 0.58674 2.63460 -1.51165 -1.43656 0.61130 2.74823 2.69159 -1.54375 0.59319 -0.97327 -3.05874 1.14392 0.91511 -1.17036 3.03229 3.04695 0.96148 -1.11905 -1.42751 0.72264 2.79109 2.93378 -1.19926 0.86919 0.79496 2.94510 -1.26964 3.06327 -1.10130 0.95660 -1.13508 0.98354 3.04144 0.90694 3.02556 -1.19973 1.10728 -1.02477 -3.05897 -1.02900 3.12212 1.08793 -3.05161 1.09952 -0.93468 -1.80249 1.29829 0.32579 -2.85662 2.37139 -0.81101 3.10224 -0.03643 0.00060 -3.13807 -3.10249 0.03851 -0.00043 3.14057 -0.00457 -3.13813 3.10430 -0.02926 -0.00165 3.14107 3.13703 -0.00343 0.00132 -3.13810 -3.13968 0.00408 -3.14082 0.00259 -0.00036 -3.14013 3.14099 -0.00242 -0.00277 3.13700 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00019 0.00019 0.00017 0.00018 0.00017 0.00011 0.00009 0.00009 0.00008 0.00006 0.00005 0.00011 0.00009 0.00009 0.00056 0.00052 0.00058 0.00054 0.00059 0.00056 -0.00004 -0.00005 -0.00000 -0.00002 0.00004 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00007 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 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2.06779 2.85526 2.06764 2.06793 2.64260 2.64670 2.58308 2.03403 2.03820 2.63646 2.04958 2.63252 2.05031 2.03791 2.62584 2.04622 2.62958 2.04625 1.91302 1.93152 2.08656 2.26501 2.23111 2.17445 1.87196 1.84055 1.79461 1.92476 1.87245 1.98006 1.94020 1.94332 1.72336 1.93137 2.00778 1.92430 1.91210 1.95169 1.83918 1.88821 1.93728 1.95245 1.93693 1.90863 2.03463 1.83329 1.89448 1.92114 1.90859 1.86351 1.93214 1.90187 1.91921 1.89665 1.90985 1.90374 1.93629 1.90156 1.94242 1.89519 1.89905 1.88815 1.96284 1.94036 1.87936 1.91109 1.87684 1.89064 1.95880 1.92730 1.92103 1.89628 1.89033 1.86738 2.19142 2.05571 2.03597 1.97076 1.90572 1.89373 1.91244 1.90718 1.87133 2.11864 2.10080 2.06304 1.83732 2.12933 2.31609 1.94582 2.12574 2.21147 2.11893 2.08713 2.07712 2.11902 2.08693 2.07724 1.92898 2.12634 2.22784 2.07236 2.10600 2.10482 2.07227 2.10707 2.10385 2.08178 2.08066 2.12075 0.36178 -1.75493 2.40903 -0.62579 -2.71667 1.47238 0.03953 2.11809 -1.95907 -3.08889 -1.01034 1.19569 -0.37900 1.63884 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3.14099 -0.00243 -0.00278 3.13700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001988 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.958952e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.2647654522 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 -0.0629208163 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.740627 0.000000 9.494470 4.167401 0.000000 9.167470 2.298690 2.282244 0.000000 11.111758 4.650321 2.293535 2.369539 0.000000 12.849638 6.631976 4.205044 4.447447 2.217451 0.000000 7.879732 1.434077 2.812305 1.506186 3.770799 5.889850 0.000000 9.761333 2.356913 3.707188 1.506593 2.953503 4.614952 2.477957 0.000000 8.587819 1.428797 4.507013 2.307314 4.309693 5.988540 2.339484 1.533491 0.000000 6.754904 2.439812 2.958258 2.545461 4.414681 6.365249 1.538414 3.615600 3.254486 0.000000 8.284902 2.382805 3.133115 2.499740 4.386887 6.603536 1.523975 3.496081 3.527167 2.529002 0.000000 10.795080 3.066486 4.475013 2.499666 3.527120 5.102618 3.311879 1.532696 2.515569 4.731572 3.755614 0.000000 10.521974 3.663599 4.316267 2.560394 2.929032 3.870292 3.744690 1.528563 2.501442 4.532622 4.909979 2.535261 0.000000 6.789496 3.128394 3.512604 3.014184 4.504194 6.081921 2.610176 3.764500 3.351013 1.529854 3.929857 5.174303 4.184391 0.000000 9.795457 3.567223 1.228979 1.336887 1.446553 3.598733 2.458065 2.575715 3.600407 3.052055 3.088170 3.373638 3.142899 3.432273 0.000000 6.073578 4.536850 4.370027 4.450778 5.636508 7.006211 3.961637 5.291042 4.850843 2.550128 5.065324 6.705195 5.581024 1.542025 4.610482 0.000000 4.563349 4.882345 5.480948 5.402636 6.923133 8.440999 4.542259 6.181737 5.432018 3.085338 5.458152 7.507000 6.662057 2.544661 5.759729 1.510944 0.000000 12.293831 5.390354 3.324604 3.248249 1.384554 2.261392 4.644288 3.499910 5.004312 5.548980 4.976538 3.485265 3.485614 5.790851 2.542940 6.987508 8.228177 0.000000 11.544119 5.577844 3.081478 3.385529 1.366331 1.316301 4.749680 3.799006 5.051863 5.090601 5.566635 4.577044 3.238958 4.793036 2.490613 5.714298 7.138342 2.214980 0.000000 4.028463 5.464141 5.777847 6.017589 7.553669 9.203370 4.973606 6.983385 6.282839 3.505983 5.532891 8.180374 7.652716 3.505029 6.279074 2.537619 1.398398 8.812938 7.888785 0.000000 4.027276 5.151745 6.557042 6.066601 7.743176 9.204482 5.191074 6.556862 5.552499 3.934673 6.210622 7.880647 6.960425 3.240822 6.637606 2.526695 1.400575 9.021116 7.935001 2.401744 0.000000 13.277127 6.527598 4.301978 4.368521 2.186867 1.384967 5.828040 4.451060 5.955493 6.592792 6.293754 4.517686 3.985328 6.594641 3.601281 7.687523 9.035732 1.366907 2.149982 9.709792 9.807062 0.000000 2.734159 6.207022 7.023289 7.113323 8.818007 10.536430 5.917834 7.991748 7.118158 4.575236 6.330116 9.108632 8.747385 4.692991 7.497621 3.825298 2.436243 10.038844 9.220152 1.395158 2.787663 10.991996 0.000000 2.734903 5.929765 7.681957 7.153668 8.980755 10.535501 6.102254 7.616367 6.474328 4.913444 6.935113 8.836142 8.140491 4.495410 7.801733 3.816432 2.436381 10.222192 9.258253 2.787828 1.393065 11.077042 2.426563 0.000000 1.771290 6.400588 7.865567 7.602934 9.444725 11.123582 6.407153 8.257551 7.185632 5.163928 6.972276 9.393091 8.945532 5.076666 8.163150 4.302387 2.792059 10.667970 9.816893 2.396133 2.395978 11.601795 1.389533 1.391518 0.000000 9.016609 2.049373 5.506021 3.251627 5.132093 6.699842 3.241395 2.186980 1.089418 4.231641 4.190477 2.609393 3.004148 4.357327 4.550330 5.812270 6.258096 5.632236 5.890631 7.104243 6.203404 6.552877 7.812752 6.993547 7.746032 0.000000 8.164411 2.087225 4.744338 2.778333 4.583091 6.061045 2.809664 2.178877 1.093368 3.222217 4.212351 3.442544 2.571974 2.831600 3.912255 4.228475 4.840792 5.467428 5.062660 5.870297 4.834629 6.269589 6.734527 5.842542 6.703481 1.780988 0.000000 5.832450 2.565414 3.945127 3.425935 5.458769 7.442593 2.106125 4.322234 3.633471 1.093584 2.752145 5.320904 5.344524 2.164442 4.075235 2.836861 2.793560 6.532215 6.175514 3.000856 3.495846 7.625152 3.823711 4.226197 4.346957 4.449248 3.609791 0.000000 7.059666 3.355652 2.448252 2.931112 4.363926 6.296446 2.150242 4.261431 4.188367 1.090646 2.656821 5.284444 5.136124 2.153110 2.978741 2.722168 3.346581 5.502541 5.021747 3.461464 4.466772 6.534312 4.622776 5.422930 5.467469 5.189881 4.211182 1.753216 0.000000 8.659858 3.340270 2.564608 2.803621 4.183294 6.364686 2.164361 4.067106 4.360800 2.793207 1.089797 4.351500 5.344197 4.184913 2.893391 5.144624 5.650612 4.772192 5.341036 5.590068 6.598644 6.065758 6.478534 7.373882 7.302663 5.123548 4.956730 3.175675 2.476496 0.000000 7.532040 2.639809 4.019102 3.434882 5.440161 7.652134 2.144142 4.316713 4.002050 2.737025 1.092145 4.586179 5.750095 4.219242 4.094267 5.183205 5.266825 6.067888 6.571999 5.161449 5.944439 7.381192 5.751614 6.469582 6.366329 4.556951 4.619192 2.512152 2.912588 1.772695 0.000000 9.158246 2.602415 3.674494 2.707792 4.446552 6.620178 2.155693 3.357003 3.554165 3.474474 1.090671 3.161164 4.841617 4.749755 3.379526 6.010900 6.444415 4.748722 5.735316 6.584361 7.099985 6.103421 7.340741 7.810095 7.905069 4.006108 4.445143 3.714528 3.687818 1.779857 1.777904 0.000000 10.432814 2.766998 4.599947 2.726393 4.139258 5.940388 3.077027 2.176308 2.709444 4.600657 3.144243 1.091485 3.483987 5.329420 3.681208 6.836307 7.470259 4.113226 5.327788 7.992672 7.860846 5.292010 8.816761 8.694869 9.127471 2.726486 3.773814 5.024200 5.134464 3.849986 3.859561 2.359981 0.000000 11.271751 3.624198 5.502572 3.436918 4.361693 5.638445 4.176603 2.152120 2.797862 5.542064 4.702100 1.092889 2.726634 5.832868 4.357464 7.371967 8.128995 4.229290 5.247061 8.894774 8.342916 5.063946 9.769029 9.262624 9.921795 2.492943 3.646564 6.058298 6.203741 5.386053 5.429238 4.074406 1.773743 0.000000 11.616871 3.954044 4.345927 2.807592 3.065697 4.471415 3.876834 2.178885 3.471124 5.261747 4.151965 1.089086 2.831643 5.716714 3.260351 7.202023 8.131689 2.651663 4.150760 8.763155 8.631022 3.671016 9.771006 9.649887 10.163193 3.674362 4.306679 5.968617 5.633995 4.510833 5.102923 3.515106 1.773100 1.767307 0.000000 11.504370 4.513089 4.431220 3.025391 2.550958 3.073472 4.411502 2.189875 3.462700 5.270042 5.391610 2.711957 1.089322 5.000541 3.245275 6.346015 7.525436 2.772349 2.765169 8.465473 7.924899 3.052973 9.616719 9.137671 9.900316 3.898852 3.648974 6.160407 5.717594 5.683120 6.335668 5.217333 3.758996 2.908252 2.581377 0.000000 10.043001 3.883722 4.122517 2.714906 2.982925 3.779757 3.800467 2.175509 2.826730 4.213252 5.132942 3.480445 1.091397 3.545594 3.105887 4.798549 5.978859 3.873483 2.956664 7.048665 6.298614 4.250611 8.201377 7.557839 8.404980 3.531618 2.501666 5.078391 4.781015 5.478536 5.926521 5.288174 4.323119 3.771624 3.767582 1.780840 0.000000 10.753007 3.990385 5.364839 3.444113 3.998867 4.728367 4.417104 2.132539 2.620252 5.217769 5.596612 2.852666 1.093583 4.789439 4.195115 6.171864 7.132389 4.411779 4.238612 8.201187 7.227017 4.813536 9.206410 8.339395 9.249290 2.751594 2.609968 5.897859 5.952636 6.169023 6.339095 5.450326 3.793156 2.615550 3.322799 1.760790 1.771330 0.000000 6.623838 2.887357 4.379130 3.336524 5.025687 6.533125 2.902621 3.661151 2.882959 2.168637 4.325027 5.082297 4.013036 1.093243 4.056917 2.156675 2.770081 6.236148 5.309859 3.913782 2.964207 7.019788 4.902725 4.174298 4.987899 3.750968 2.132590 2.483465 3.060801 4.809212 4.530991 5.017652 5.264198 5.562592 5.780470 4.974975 3.422719 4.380604 0.000000 7.847256 3.494074 3.033358 2.658389 3.652144 5.046948 2.836555 3.392474 3.393182 2.164849 4.196838 4.858624 3.520899 1.094225 2.814994 2.152974 3.466555 4.987516 3.766961 4.424903 4.174023 5.659704 5.688546 5.491873 6.115256 4.447039 2.886489 3.068159 2.546843 4.331687 4.728188 4.899550 5.205733 5.529761 5.248682 4.210371 2.757071 4.253076 1.758337 0.000000 6.535740 5.064287 3.974417 4.617545 5.504490 6.841998 4.204843 5.684867 5.479046 2.775932 5.104154 7.036093 6.003722 2.164276 4.484683 1.094146 2.141920 6.854914 5.555992 2.635631 3.405762 7.535214 4.023856 4.569332 4.792665 6.503253 4.988115 3.187425 2.498216 4.949735 5.274796 6.098763 7.146645 7.812008 7.398061 6.633937 5.228721 6.732892 3.057665 2.492792 0.000000 6.530002 5.209350 4.999498 5.008330 5.941698 7.012337 4.752177 5.667573 5.257664 3.478923 5.983960 7.159378 5.672243 2.155559 5.125578 1.094305 2.138218 7.313693 5.782893 3.320371 2.732248 7.848813 4.504914 4.084681 4.787442 6.181991 4.466222 3.832071 3.707640 6.083154 6.175526 6.867646 7.428753 7.735699 7.640984 6.422805 4.756304 6.185230 2.482834 2.421115 1.761683 0.000000 12.400698 5.270808 3.584349 3.347617 2.157560 3.320764 4.580108 3.579645 5.040749 5.685100 4.621123 3.158479 3.926033 6.174607 2.852426 7.444353 8.566136 1.076364 3.238311 9.052038 9.354455 2.241116 10.203605 10.473888 10.845406 5.562779 5.692111 6.572906 5.646851 4.442242 5.698230 4.199562 3.581498 3.952244 2.204086 3.311817 4.496226 4.769233 6.592886 5.512227 7.324328 7.890994 0.000000 10.944215 5.620274 3.164861 3.593150 2.140826 2.143174 4.780396 4.102486 5.112296 4.803120 5.766673 5.155236 3.474198 4.243205 2.771578 4.966899 6.444621 3.242441 1.078570 7.257822 7.238310 3.204269 8.614757 8.596262 9.190207 6.029921 4.907769 5.882305 4.729547 5.551277 6.682989 6.111354 5.875985 5.808919 4.914553 3.274627 2.852008 4.430086 4.796966 3.166374 4.803512 4.909656 4.216507 0.000000 4.876634 5.658635 5.260108 5.886137 7.222865 8.877283 4.909531 7.031424 6.540344 3.450992 5.293409 8.175582 7.737217 3.667768 5.945761 2.743130 2.151612 8.457486 7.577048 1.084592 3.388141 9.356633 2.142539 3.872389 3.376323 7.438243 6.232829 3.125573 3.070374 5.144187 4.991106 6.379664 7.972832 8.988259 8.643690 8.448124 7.147879 8.406665 4.330026 4.442050 2.402465 3.617559 8.684526 6.981098 0.000000 4.875902 5.110039 6.695908 5.975929 7.572745 8.878820 5.297412 6.255880 5.229788 4.196694 6.500087 7.632714 6.465294 3.204563 6.604975 2.724100 2.153759 8.840929 7.662255 3.388071 1.084976 9.535929 3.872612 2.141053 3.376933 5.825250 4.365242 3.939806 4.864774 6.959293 6.360907 7.302198 7.736521 7.988537 8.403726 7.453101 5.762913 6.620767 2.662040 3.984428 3.751539 2.592184 9.239601 6.944028 4.289596 0.000000 14.332248 7.429699 5.303887 5.339443 3.241526 2.157906 6.792464 5.295495 6.817299 7.631892 7.167352 5.139734 4.790823 7.659664 4.625666 8.764083 10.111223 2.198208 3.175615 10.781137 10.867387 1.078417 12.057718 12.133826 12.665640 7.314785 7.179720 8.648716 7.572926 6.937699 8.258789 6.871357 5.911080 5.564180 4.193874 3.768995 5.152442 5.493182 8.052717 6.726724 8.608178 8.908901 2.756378 4.193967 10.416764 10.575477 0.000000 2.873080 6.884001 7.484167 7.757375 9.428835 11.201303 6.509162 8.728873 7.910842 5.221079 6.698305 9.761671 9.572791 5.541421 8.072279 4.694960 3.417145 10.608950 9.889809 2.158683 3.870474 11.603390 1.082813 3.406685 2.152898 8.602651 7.622125 4.444890 5.112192 6.751366 6.034478 7.710614 9.388560 10.473019 10.384930 10.403534 9.066256 10.080074 5.844970 6.509591 4.710153 5.429791 10.714525 9.323095 2.473459 4.955415 12.658387 0.000000 2.872507 6.439362 8.556055 7.825383 9.699438 11.201865 6.806707 8.115365 6.864275 5.741911 7.689178 9.310362 8.574765 5.245139 8.569913 4.683244 3.418021 10.917159 9.954729 3.870651 2.157452 11.748137 3.406006 1.082831 2.154110 7.249976 6.185218 5.051608 6.355907 8.221345 7.210728 8.491007 9.187971 9.626476 10.185204 9.610794 8.016789 8.643221 4.740405 6.205073 5.522565 4.805782 11.169586 9.294636 4.955203 2.472678 12.788973 4.298545 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978009 0.0846327 0.0809591 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= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.85D-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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77206565696 -1513.77206566 1 1.508083566282e+03 -8.294373815534e+03 2.897304734146e+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. 15226 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= 2.56D+02 6.13D+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= 3.61D+01 9.36D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.54D-01 4.69D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.32D-03 3.59D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.33D-06 2.13D-04. 125 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.09D-09 9.69D-06. 44 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.02D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.17D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.144 -37.898 336.082 -22.185 -10.609 352.743 414.496 -40.001 346.986 -23.667 -13.306 369.550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT196809S Thu Dec 2 23:32:52 2021 6.08785880e-01 1.93089437e+00 -1.03420603e+00 4.13143629e+02 -3.78981994e+01 3.36081875e+02 -2.21846822e+01 -1.06086168e+01 3.52743475e+02 -3.9263 -0.0013 -0.0010 -0.0003 1.7960 4.4599 12.1021 21.3918 32.1579 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 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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/CONF360/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 CONF360 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 2375.2647654522 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 -0.0629208163 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.740627 0.000000 9.494470 4.167401 0.000000 9.167470 2.298690 2.282244 0.000000 11.111758 4.650321 2.293535 2.369539 0.000000 12.849638 6.631976 4.205044 4.447447 2.217451 0.000000 7.879732 1.434077 2.812305 1.506186 3.770799 5.889850 0.000000 9.761333 2.356913 3.707188 1.506593 2.953503 4.614952 2.477957 0.000000 8.587819 1.428797 4.507013 2.307314 4.309693 5.988540 2.339484 1.533491 0.000000 6.754904 2.439812 2.958258 2.545461 4.414681 6.365249 1.538414 3.615600 3.254486 0.000000 8.284902 2.382805 3.133115 2.499740 4.386887 6.603536 1.523975 3.496081 3.527167 2.529002 0.000000 10.795080 3.066486 4.475013 2.499666 3.527120 5.102618 3.311879 1.532696 2.515569 4.731572 3.755614 0.000000 10.521974 3.663599 4.316267 2.560394 2.929032 3.870292 3.744690 1.528563 2.501442 4.532622 4.909979 2.535261 0.000000 6.789496 3.128394 3.512604 3.014184 4.504194 6.081921 2.610176 3.764500 3.351013 1.529854 3.929857 5.174303 4.184391 0.000000 9.795457 3.567223 1.228979 1.336887 1.446553 3.598733 2.458065 2.575715 3.600407 3.052055 3.088170 3.373638 3.142899 3.432273 0.000000 6.073578 4.536850 4.370027 4.450778 5.636508 7.006211 3.961637 5.291042 4.850843 2.550128 5.065324 6.705195 5.581024 1.542025 4.610482 0.000000 4.563349 4.882345 5.480948 5.402636 6.923133 8.440999 4.542259 6.181737 5.432018 3.085338 5.458152 7.507000 6.662057 2.544661 5.759729 1.510944 0.000000 12.293831 5.390354 3.324604 3.248249 1.384554 2.261392 4.644288 3.499910 5.004312 5.548980 4.976538 3.485265 3.485614 5.790851 2.542940 6.987508 8.228177 0.000000 11.544119 5.577844 3.081478 3.385529 1.366331 1.316301 4.749680 3.799006 5.051863 5.090601 5.566635 4.577044 3.238958 4.793036 2.490613 5.714298 7.138342 2.214980 0.000000 4.028463 5.464141 5.777847 6.017589 7.553669 9.203370 4.973606 6.983385 6.282839 3.505983 5.532891 8.180374 7.652716 3.505029 6.279074 2.537619 1.398398 8.812938 7.888785 0.000000 4.027276 5.151745 6.557042 6.066601 7.743176 9.204482 5.191074 6.556862 5.552499 3.934673 6.210622 7.880647 6.960425 3.240822 6.637606 2.526695 1.400575 9.021116 7.935001 2.401744 0.000000 13.277127 6.527598 4.301978 4.368521 2.186867 1.384967 5.828040 4.451060 5.955493 6.592792 6.293754 4.517686 3.985328 6.594641 3.601281 7.687523 9.035732 1.366907 2.149982 9.709792 9.807062 0.000000 2.734159 6.207022 7.023289 7.113323 8.818007 10.536430 5.917834 7.991748 7.118158 4.575236 6.330116 9.108632 8.747385 4.692991 7.497621 3.825298 2.436243 10.038844 9.220152 1.395158 2.787663 10.991996 0.000000 2.734903 5.929765 7.681957 7.153668 8.980755 10.535501 6.102254 7.616367 6.474328 4.913444 6.935113 8.836142 8.140491 4.495410 7.801733 3.816432 2.436381 10.222192 9.258253 2.787828 1.393065 11.077042 2.426563 0.000000 1.771290 6.400588 7.865567 7.602934 9.444725 11.123582 6.407153 8.257551 7.185632 5.163928 6.972276 9.393091 8.945532 5.076666 8.163150 4.302387 2.792059 10.667970 9.816893 2.396133 2.395978 11.601795 1.389533 1.391518 0.000000 9.016609 2.049373 5.506021 3.251627 5.132093 6.699842 3.241395 2.186980 1.089418 4.231641 4.190477 2.609393 3.004148 4.357327 4.550330 5.812270 6.258096 5.632236 5.890631 7.104243 6.203404 6.552877 7.812752 6.993547 7.746032 0.000000 8.164411 2.087225 4.744338 2.778333 4.583091 6.061045 2.809664 2.178877 1.093368 3.222217 4.212351 3.442544 2.571974 2.831600 3.912255 4.228475 4.840792 5.467428 5.062660 5.870297 4.834629 6.269589 6.734527 5.842542 6.703481 1.780988 0.000000 5.832450 2.565414 3.945127 3.425935 5.458769 7.442593 2.106125 4.322234 3.633471 1.093584 2.752145 5.320904 5.344524 2.164442 4.075235 2.836861 2.793560 6.532215 6.175514 3.000856 3.495846 7.625152 3.823711 4.226197 4.346957 4.449248 3.609791 0.000000 7.059666 3.355652 2.448252 2.931112 4.363926 6.296446 2.150242 4.261431 4.188367 1.090646 2.656821 5.284444 5.136124 2.153110 2.978741 2.722168 3.346581 5.502541 5.021747 3.461464 4.466772 6.534312 4.622776 5.422930 5.467469 5.189881 4.211182 1.753216 0.000000 8.659858 3.340270 2.564608 2.803621 4.183294 6.364686 2.164361 4.067106 4.360800 2.793207 1.089797 4.351500 5.344197 4.184913 2.893391 5.144624 5.650612 4.772192 5.341036 5.590068 6.598644 6.065758 6.478534 7.373882 7.302663 5.123548 4.956730 3.175675 2.476496 0.000000 7.532040 2.639809 4.019102 3.434882 5.440161 7.652134 2.144142 4.316713 4.002050 2.737025 1.092145 4.586179 5.750095 4.219242 4.094267 5.183205 5.266825 6.067888 6.571999 5.161449 5.944439 7.381192 5.751614 6.469582 6.366329 4.556951 4.619192 2.512152 2.912588 1.772695 0.000000 9.158246 2.602415 3.674494 2.707792 4.446552 6.620178 2.155693 3.357003 3.554165 3.474474 1.090671 3.161164 4.841617 4.749755 3.379526 6.010900 6.444415 4.748722 5.735316 6.584361 7.099985 6.103421 7.340741 7.810095 7.905069 4.006108 4.445143 3.714528 3.687818 1.779857 1.777904 0.000000 10.432814 2.766998 4.599947 2.726393 4.139258 5.940388 3.077027 2.176308 2.709444 4.600657 3.144243 1.091485 3.483987 5.329420 3.681208 6.836307 7.470259 4.113226 5.327788 7.992672 7.860846 5.292010 8.816761 8.694869 9.127471 2.726486 3.773814 5.024200 5.134464 3.849986 3.859561 2.359981 0.000000 11.271751 3.624198 5.502572 3.436918 4.361693 5.638445 4.176603 2.152120 2.797862 5.542064 4.702100 1.092889 2.726634 5.832868 4.357464 7.371967 8.128995 4.229290 5.247061 8.894774 8.342916 5.063946 9.769029 9.262624 9.921795 2.492943 3.646564 6.058298 6.203741 5.386053 5.429238 4.074406 1.773743 0.000000 11.616871 3.954044 4.345927 2.807592 3.065697 4.471415 3.876834 2.178885 3.471124 5.261747 4.151965 1.089086 2.831643 5.716714 3.260351 7.202023 8.131689 2.651663 4.150760 8.763155 8.631022 3.671016 9.771006 9.649887 10.163193 3.674362 4.306679 5.968617 5.633995 4.510833 5.102923 3.515106 1.773100 1.767307 0.000000 11.504370 4.513089 4.431220 3.025391 2.550958 3.073472 4.411502 2.189875 3.462700 5.270042 5.391610 2.711957 1.089322 5.000541 3.245275 6.346015 7.525436 2.772349 2.765169 8.465473 7.924899 3.052973 9.616719 9.137671 9.900316 3.898852 3.648974 6.160407 5.717594 5.683120 6.335668 5.217333 3.758996 2.908252 2.581377 0.000000 10.043001 3.883722 4.122517 2.714906 2.982925 3.779757 3.800467 2.175509 2.826730 4.213252 5.132942 3.480445 1.091397 3.545594 3.105887 4.798549 5.978859 3.873483 2.956664 7.048665 6.298614 4.250611 8.201377 7.557839 8.404980 3.531618 2.501666 5.078391 4.781015 5.478536 5.926521 5.288174 4.323119 3.771624 3.767582 1.780840 0.000000 10.753007 3.990385 5.364839 3.444113 3.998867 4.728367 4.417104 2.132539 2.620252 5.217769 5.596612 2.852666 1.093583 4.789439 4.195115 6.171864 7.132389 4.411779 4.238612 8.201187 7.227017 4.813536 9.206410 8.339395 9.249290 2.751594 2.609968 5.897859 5.952636 6.169023 6.339095 5.450326 3.793156 2.615550 3.322799 1.760790 1.771330 0.000000 6.623838 2.887357 4.379130 3.336524 5.025687 6.533125 2.902621 3.661151 2.882959 2.168637 4.325027 5.082297 4.013036 1.093243 4.056917 2.156675 2.770081 6.236148 5.309859 3.913782 2.964207 7.019788 4.902725 4.174298 4.987899 3.750968 2.132590 2.483465 3.060801 4.809212 4.530991 5.017652 5.264198 5.562592 5.780470 4.974975 3.422719 4.380604 0.000000 7.847256 3.494074 3.033358 2.658389 3.652144 5.046948 2.836555 3.392474 3.393182 2.164849 4.196838 4.858624 3.520899 1.094225 2.814994 2.152974 3.466555 4.987516 3.766961 4.424903 4.174023 5.659704 5.688546 5.491873 6.115256 4.447039 2.886489 3.068159 2.546843 4.331687 4.728188 4.899550 5.205733 5.529761 5.248682 4.210371 2.757071 4.253076 1.758337 0.000000 6.535740 5.064287 3.974417 4.617545 5.504490 6.841998 4.204843 5.684867 5.479046 2.775932 5.104154 7.036093 6.003722 2.164276 4.484683 1.094146 2.141920 6.854914 5.555992 2.635631 3.405762 7.535214 4.023856 4.569332 4.792665 6.503253 4.988115 3.187425 2.498216 4.949735 5.274796 6.098763 7.146645 7.812008 7.398061 6.633937 5.228721 6.732892 3.057665 2.492792 0.000000 6.530002 5.209350 4.999498 5.008330 5.941698 7.012337 4.752177 5.667573 5.257664 3.478923 5.983960 7.159378 5.672243 2.155559 5.125578 1.094305 2.138218 7.313693 5.782893 3.320371 2.732248 7.848813 4.504914 4.084681 4.787442 6.181991 4.466222 3.832071 3.707640 6.083154 6.175526 6.867646 7.428753 7.735699 7.640984 6.422805 4.756304 6.185230 2.482834 2.421115 1.761683 0.000000 12.400698 5.270808 3.584349 3.347617 2.157560 3.320764 4.580108 3.579645 5.040749 5.685100 4.621123 3.158479 3.926033 6.174607 2.852426 7.444353 8.566136 1.076364 3.238311 9.052038 9.354455 2.241116 10.203605 10.473888 10.845406 5.562779 5.692111 6.572906 5.646851 4.442242 5.698230 4.199562 3.581498 3.952244 2.204086 3.311817 4.496226 4.769233 6.592886 5.512227 7.324328 7.890994 0.000000 10.944215 5.620274 3.164861 3.593150 2.140826 2.143174 4.780396 4.102486 5.112296 4.803120 5.766673 5.155236 3.474198 4.243205 2.771578 4.966899 6.444621 3.242441 1.078570 7.257822 7.238310 3.204269 8.614757 8.596262 9.190207 6.029921 4.907769 5.882305 4.729547 5.551277 6.682989 6.111354 5.875985 5.808919 4.914553 3.274627 2.852008 4.430086 4.796966 3.166374 4.803512 4.909656 4.216507 0.000000 4.876634 5.658635 5.260108 5.886137 7.222865 8.877283 4.909531 7.031424 6.540344 3.450992 5.293409 8.175582 7.737217 3.667768 5.945761 2.743130 2.151612 8.457486 7.577048 1.084592 3.388141 9.356633 2.142539 3.872389 3.376323 7.438243 6.232829 3.125573 3.070374 5.144187 4.991106 6.379664 7.972832 8.988259 8.643690 8.448124 7.147879 8.406665 4.330026 4.442050 2.402465 3.617559 8.684526 6.981098 0.000000 4.875902 5.110039 6.695908 5.975929 7.572745 8.878820 5.297412 6.255880 5.229788 4.196694 6.500087 7.632714 6.465294 3.204563 6.604975 2.724100 2.153759 8.840929 7.662255 3.388071 1.084976 9.535929 3.872612 2.141053 3.376933 5.825250 4.365242 3.939806 4.864774 6.959293 6.360907 7.302198 7.736521 7.988537 8.403726 7.453101 5.762913 6.620767 2.662040 3.984428 3.751539 2.592184 9.239601 6.944028 4.289596 0.000000 14.332248 7.429699 5.303887 5.339443 3.241526 2.157906 6.792464 5.295495 6.817299 7.631892 7.167352 5.139734 4.790823 7.659664 4.625666 8.764083 10.111223 2.198208 3.175615 10.781137 10.867387 1.078417 12.057718 12.133826 12.665640 7.314785 7.179720 8.648716 7.572926 6.937699 8.258789 6.871357 5.911080 5.564180 4.193874 3.768995 5.152442 5.493182 8.052717 6.726724 8.608178 8.908901 2.756378 4.193967 10.416764 10.575477 0.000000 2.873080 6.884001 7.484167 7.757375 9.428835 11.201303 6.509162 8.728873 7.910842 5.221079 6.698305 9.761671 9.572791 5.541421 8.072279 4.694960 3.417145 10.608950 9.889809 2.158683 3.870474 11.603390 1.082813 3.406685 2.152898 8.602651 7.622125 4.444890 5.112192 6.751366 6.034478 7.710614 9.388560 10.473019 10.384930 10.403534 9.066256 10.080074 5.844970 6.509591 4.710153 5.429791 10.714525 9.323095 2.473459 4.955415 12.658387 0.000000 2.872507 6.439362 8.556055 7.825383 9.699438 11.201865 6.806707 8.115365 6.864275 5.741911 7.689178 9.310362 8.574765 5.245139 8.569913 4.683244 3.418021 10.917159 9.954729 3.870651 2.157452 11.748137 3.406006 1.082831 2.154110 7.249976 6.185218 5.051608 6.355907 8.221345 7.210728 8.491007 9.187971 9.626476 10.185204 9.610794 8.016789 8.643221 4.740405 6.205073 5.522565 4.805782 11.169586 9.294636 4.955203 2.472678 12.788973 4.298545 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978009 0.0846327 0.0809591 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= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.85D-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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77206565683 -1513.77206566 1 1.508083567693e+03 -8.294373817247e+03 2.897304734448e+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. PT1912.100S Thu Dec 2 23:34:23 2021 GINC-CIBELES2-300 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF360 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7720657 RMSD=2.780e-09 Dipole=1.8200309,1.3622642,-0.0167512 Quadrupole=11.4957715,-19.4252065,7.929435,16.6288944,8.9721198,-17.1264174 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2951333923 4.6074665365 1.1878727487 0 1.6396541902 1.1726015284 1.0213665069 0 0.5745471179 -2.8258135852 0.5259358365 0 1.9094791165 -0.9898220947 0.2898636538 0 2.5201495218 -3.0714103521 -0.6634399316 0 3.2606055378 -4.3017211426 -2.3531585619 0 1.0135643057 -0.1134007278 1.1252196208 0 3.0779707051 -0.2017704067 -0.2425116276 0 2.4784058059 1.2055419495 -0.1348654449 0 -0.4331083198 -0.0456224436 0.6063161422 0 1.0578590974 -0.5213701842 2.5929045838 0 4.2888962457 -0.335184983 0.6875519996 0 3.4445758141 -0.4917489858 -1.6978533236 0 -0.6113049349 0.1575274947 -0.8994820678 0 1.5905224203 -2.2752379759 0.1075455862 0 -2.0924375098 0.0998790414 -1.324644671 0 -2.9222210422 1.20730422 -0.7179966773 0 3.705405873 -3.6449728512 -0.2354405742 0 2.294502189 -3.5101434902 -1.9375891236 0 -3.7804119515 0.9676335853 0.3597710062 0 -2.8110280306 2.5188513652 -1.1966319701 0 4.1447407394 -4.393949745 -1.2911170868 0 -4.5117269422 1.9987624596 0.9500395192 0 -3.5310773052 3.5644765945 -0.6231964254 0 -4.3742748166 3.287312128 0.4484939765 0 3.2457669294 1.9625155334 0.0231836911 0 1.9021546862 1.455010812 -1.0299375055 0 -0.892428822 0.7822224851 1.1536945187 0 -0.9544433454 -0.9532547374 0.9127815598 0 0.6319292891 -1.5151319171 2.7295776849 0 0.4739528161 0.1927101393 3.1776473812 0 2.0884388762 -0.5161664727 2.9498934777 0 4.0343946316 -0.0332239065 1.705091948 0 5.0900945592 0.3121182806 0.3221959298 0 4.6612194798 -1.3584528706 0.7077248136 0 4.0588287883 -1.3852922737 -1.8022378614 0 2.5514248032 -0.5892620336 -2.3174668173 0 4.0291643385 0.3550519546 -2.068135869 0 -0.1968282787 1.1215714799 -1.2060897027 0 -0.0654122713 -0.6148363396 -1.4497400072 0 -2.5109407959 -0.8700241418 -1.0395179982 0 -2.1434137994 0.1665588201 -2.4157257834 0 4.0898478932 -3.486612318 0.7573764819 0 1.4259482263 -3.2035276095 -2.4987615404 0 -3.8810810537 -0.0391145351 0.7504935117 0 -2.1508417791 2.7300716366 -2.0313249985 0 5.0377447078 -4.9961220321 -1.3451197997 0 -5.1732053196 1.7995248268 1.7838474651 0 -3.4390970273 4.5738721076 -1.0042255183 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/CONF360/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 CONF360 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 2375.2647654522 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 -0.0629208163 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.740627 0.000000 9.494470 4.167401 0.000000 9.167470 2.298690 2.282244 0.000000 11.111758 4.650321 2.293535 2.369539 0.000000 12.849638 6.631976 4.205044 4.447447 2.217451 0.000000 7.879732 1.434077 2.812305 1.506186 3.770799 5.889850 0.000000 9.761333 2.356913 3.707188 1.506593 2.953503 4.614952 2.477957 0.000000 8.587819 1.428797 4.507013 2.307314 4.309693 5.988540 2.339484 1.533491 0.000000 6.754904 2.439812 2.958258 2.545461 4.414681 6.365249 1.538414 3.615600 3.254486 0.000000 8.284902 2.382805 3.133115 2.499740 4.386887 6.603536 1.523975 3.496081 3.527167 2.529002 0.000000 10.795080 3.066486 4.475013 2.499666 3.527120 5.102618 3.311879 1.532696 2.515569 4.731572 3.755614 0.000000 10.521974 3.663599 4.316267 2.560394 2.929032 3.870292 3.744690 1.528563 2.501442 4.532622 4.909979 2.535261 0.000000 6.789496 3.128394 3.512604 3.014184 4.504194 6.081921 2.610176 3.764500 3.351013 1.529854 3.929857 5.174303 4.184391 0.000000 9.795457 3.567223 1.228979 1.336887 1.446553 3.598733 2.458065 2.575715 3.600407 3.052055 3.088170 3.373638 3.142899 3.432273 0.000000 6.073578 4.536850 4.370027 4.450778 5.636508 7.006211 3.961637 5.291042 4.850843 2.550128 5.065324 6.705195 5.581024 1.542025 4.610482 0.000000 4.563349 4.882345 5.480948 5.402636 6.923133 8.440999 4.542259 6.181737 5.432018 3.085338 5.458152 7.507000 6.662057 2.544661 5.759729 1.510944 0.000000 12.293831 5.390354 3.324604 3.248249 1.384554 2.261392 4.644288 3.499910 5.004312 5.548980 4.976538 3.485265 3.485614 5.790851 2.542940 6.987508 8.228177 0.000000 11.544119 5.577844 3.081478 3.385529 1.366331 1.316301 4.749680 3.799006 5.051863 5.090601 5.566635 4.577044 3.238958 4.793036 2.490613 5.714298 7.138342 2.214980 0.000000 4.028463 5.464141 5.777847 6.017589 7.553669 9.203370 4.973606 6.983385 6.282839 3.505983 5.532891 8.180374 7.652716 3.505029 6.279074 2.537619 1.398398 8.812938 7.888785 0.000000 4.027276 5.151745 6.557042 6.066601 7.743176 9.204482 5.191074 6.556862 5.552499 3.934673 6.210622 7.880647 6.960425 3.240822 6.637606 2.526695 1.400575 9.021116 7.935001 2.401744 0.000000 13.277127 6.527598 4.301978 4.368521 2.186867 1.384967 5.828040 4.451060 5.955493 6.592792 6.293754 4.517686 3.985328 6.594641 3.601281 7.687523 9.035732 1.366907 2.149982 9.709792 9.807062 0.000000 2.734159 6.207022 7.023289 7.113323 8.818007 10.536430 5.917834 7.991748 7.118158 4.575236 6.330116 9.108632 8.747385 4.692991 7.497621 3.825298 2.436243 10.038844 9.220152 1.395158 2.787663 10.991996 0.000000 2.734903 5.929765 7.681957 7.153668 8.980755 10.535501 6.102254 7.616367 6.474328 4.913444 6.935113 8.836142 8.140491 4.495410 7.801733 3.816432 2.436381 10.222192 9.258253 2.787828 1.393065 11.077042 2.426563 0.000000 1.771290 6.400588 7.865567 7.602934 9.444725 11.123582 6.407153 8.257551 7.185632 5.163928 6.972276 9.393091 8.945532 5.076666 8.163150 4.302387 2.792059 10.667970 9.816893 2.396133 2.395978 11.601795 1.389533 1.391518 0.000000 9.016609 2.049373 5.506021 3.251627 5.132093 6.699842 3.241395 2.186980 1.089418 4.231641 4.190477 2.609393 3.004148 4.357327 4.550330 5.812270 6.258096 5.632236 5.890631 7.104243 6.203404 6.552877 7.812752 6.993547 7.746032 0.000000 8.164411 2.087225 4.744338 2.778333 4.583091 6.061045 2.809664 2.178877 1.093368 3.222217 4.212351 3.442544 2.571974 2.831600 3.912255 4.228475 4.840792 5.467428 5.062660 5.870297 4.834629 6.269589 6.734527 5.842542 6.703481 1.780988 0.000000 5.832450 2.565414 3.945127 3.425935 5.458769 7.442593 2.106125 4.322234 3.633471 1.093584 2.752145 5.320904 5.344524 2.164442 4.075235 2.836861 2.793560 6.532215 6.175514 3.000856 3.495846 7.625152 3.823711 4.226197 4.346957 4.449248 3.609791 0.000000 7.059666 3.355652 2.448252 2.931112 4.363926 6.296446 2.150242 4.261431 4.188367 1.090646 2.656821 5.284444 5.136124 2.153110 2.978741 2.722168 3.346581 5.502541 5.021747 3.461464 4.466772 6.534312 4.622776 5.422930 5.467469 5.189881 4.211182 1.753216 0.000000 8.659858 3.340270 2.564608 2.803621 4.183294 6.364686 2.164361 4.067106 4.360800 2.793207 1.089797 4.351500 5.344197 4.184913 2.893391 5.144624 5.650612 4.772192 5.341036 5.590068 6.598644 6.065758 6.478534 7.373882 7.302663 5.123548 4.956730 3.175675 2.476496 0.000000 7.532040 2.639809 4.019102 3.434882 5.440161 7.652134 2.144142 4.316713 4.002050 2.737025 1.092145 4.586179 5.750095 4.219242 4.094267 5.183205 5.266825 6.067888 6.571999 5.161449 5.944439 7.381192 5.751614 6.469582 6.366329 4.556951 4.619192 2.512152 2.912588 1.772695 0.000000 9.158246 2.602415 3.674494 2.707792 4.446552 6.620178 2.155693 3.357003 3.554165 3.474474 1.090671 3.161164 4.841617 4.749755 3.379526 6.010900 6.444415 4.748722 5.735316 6.584361 7.099985 6.103421 7.340741 7.810095 7.905069 4.006108 4.445143 3.714528 3.687818 1.779857 1.777904 0.000000 10.432814 2.766998 4.599947 2.726393 4.139258 5.940388 3.077027 2.176308 2.709444 4.600657 3.144243 1.091485 3.483987 5.329420 3.681208 6.836307 7.470259 4.113226 5.327788 7.992672 7.860846 5.292010 8.816761 8.694869 9.127471 2.726486 3.773814 5.024200 5.134464 3.849986 3.859561 2.359981 0.000000 11.271751 3.624198 5.502572 3.436918 4.361693 5.638445 4.176603 2.152120 2.797862 5.542064 4.702100 1.092889 2.726634 5.832868 4.357464 7.371967 8.128995 4.229290 5.247061 8.894774 8.342916 5.063946 9.769029 9.262624 9.921795 2.492943 3.646564 6.058298 6.203741 5.386053 5.429238 4.074406 1.773743 0.000000 11.616871 3.954044 4.345927 2.807592 3.065697 4.471415 3.876834 2.178885 3.471124 5.261747 4.151965 1.089086 2.831643 5.716714 3.260351 7.202023 8.131689 2.651663 4.150760 8.763155 8.631022 3.671016 9.771006 9.649887 10.163193 3.674362 4.306679 5.968617 5.633995 4.510833 5.102923 3.515106 1.773100 1.767307 0.000000 11.504370 4.513089 4.431220 3.025391 2.550958 3.073472 4.411502 2.189875 3.462700 5.270042 5.391610 2.711957 1.089322 5.000541 3.245275 6.346015 7.525436 2.772349 2.765169 8.465473 7.924899 3.052973 9.616719 9.137671 9.900316 3.898852 3.648974 6.160407 5.717594 5.683120 6.335668 5.217333 3.758996 2.908252 2.581377 0.000000 10.043001 3.883722 4.122517 2.714906 2.982925 3.779757 3.800467 2.175509 2.826730 4.213252 5.132942 3.480445 1.091397 3.545594 3.105887 4.798549 5.978859 3.873483 2.956664 7.048665 6.298614 4.250611 8.201377 7.557839 8.404980 3.531618 2.501666 5.078391 4.781015 5.478536 5.926521 5.288174 4.323119 3.771624 3.767582 1.780840 0.000000 10.753007 3.990385 5.364839 3.444113 3.998867 4.728367 4.417104 2.132539 2.620252 5.217769 5.596612 2.852666 1.093583 4.789439 4.195115 6.171864 7.132389 4.411779 4.238612 8.201187 7.227017 4.813536 9.206410 8.339395 9.249290 2.751594 2.609968 5.897859 5.952636 6.169023 6.339095 5.450326 3.793156 2.615550 3.322799 1.760790 1.771330 0.000000 6.623838 2.887357 4.379130 3.336524 5.025687 6.533125 2.902621 3.661151 2.882959 2.168637 4.325027 5.082297 4.013036 1.093243 4.056917 2.156675 2.770081 6.236148 5.309859 3.913782 2.964207 7.019788 4.902725 4.174298 4.987899 3.750968 2.132590 2.483465 3.060801 4.809212 4.530991 5.017652 5.264198 5.562592 5.780470 4.974975 3.422719 4.380604 0.000000 7.847256 3.494074 3.033358 2.658389 3.652144 5.046948 2.836555 3.392474 3.393182 2.164849 4.196838 4.858624 3.520899 1.094225 2.814994 2.152974 3.466555 4.987516 3.766961 4.424903 4.174023 5.659704 5.688546 5.491873 6.115256 4.447039 2.886489 3.068159 2.546843 4.331687 4.728188 4.899550 5.205733 5.529761 5.248682 4.210371 2.757071 4.253076 1.758337 0.000000 6.535740 5.064287 3.974417 4.617545 5.504490 6.841998 4.204843 5.684867 5.479046 2.775932 5.104154 7.036093 6.003722 2.164276 4.484683 1.094146 2.141920 6.854914 5.555992 2.635631 3.405762 7.535214 4.023856 4.569332 4.792665 6.503253 4.988115 3.187425 2.498216 4.949735 5.274796 6.098763 7.146645 7.812008 7.398061 6.633937 5.228721 6.732892 3.057665 2.492792 0.000000 6.530002 5.209350 4.999498 5.008330 5.941698 7.012337 4.752177 5.667573 5.257664 3.478923 5.983960 7.159378 5.672243 2.155559 5.125578 1.094305 2.138218 7.313693 5.782893 3.320371 2.732248 7.848813 4.504914 4.084681 4.787442 6.181991 4.466222 3.832071 3.707640 6.083154 6.175526 6.867646 7.428753 7.735699 7.640984 6.422805 4.756304 6.185230 2.482834 2.421115 1.761683 0.000000 12.400698 5.270808 3.584349 3.347617 2.157560 3.320764 4.580108 3.579645 5.040749 5.685100 4.621123 3.158479 3.926033 6.174607 2.852426 7.444353 8.566136 1.076364 3.238311 9.052038 9.354455 2.241116 10.203605 10.473888 10.845406 5.562779 5.692111 6.572906 5.646851 4.442242 5.698230 4.199562 3.581498 3.952244 2.204086 3.311817 4.496226 4.769233 6.592886 5.512227 7.324328 7.890994 0.000000 10.944215 5.620274 3.164861 3.593150 2.140826 2.143174 4.780396 4.102486 5.112296 4.803120 5.766673 5.155236 3.474198 4.243205 2.771578 4.966899 6.444621 3.242441 1.078570 7.257822 7.238310 3.204269 8.614757 8.596262 9.190207 6.029921 4.907769 5.882305 4.729547 5.551277 6.682989 6.111354 5.875985 5.808919 4.914553 3.274627 2.852008 4.430086 4.796966 3.166374 4.803512 4.909656 4.216507 0.000000 4.876634 5.658635 5.260108 5.886137 7.222865 8.877283 4.909531 7.031424 6.540344 3.450992 5.293409 8.175582 7.737217 3.667768 5.945761 2.743130 2.151612 8.457486 7.577048 1.084592 3.388141 9.356633 2.142539 3.872389 3.376323 7.438243 6.232829 3.125573 3.070374 5.144187 4.991106 6.379664 7.972832 8.988259 8.643690 8.448124 7.147879 8.406665 4.330026 4.442050 2.402465 3.617559 8.684526 6.981098 0.000000 4.875902 5.110039 6.695908 5.975929 7.572745 8.878820 5.297412 6.255880 5.229788 4.196694 6.500087 7.632714 6.465294 3.204563 6.604975 2.724100 2.153759 8.840929 7.662255 3.388071 1.084976 9.535929 3.872612 2.141053 3.376933 5.825250 4.365242 3.939806 4.864774 6.959293 6.360907 7.302198 7.736521 7.988537 8.403726 7.453101 5.762913 6.620767 2.662040 3.984428 3.751539 2.592184 9.239601 6.944028 4.289596 0.000000 14.332248 7.429699 5.303887 5.339443 3.241526 2.157906 6.792464 5.295495 6.817299 7.631892 7.167352 5.139734 4.790823 7.659664 4.625666 8.764083 10.111223 2.198208 3.175615 10.781137 10.867387 1.078417 12.057718 12.133826 12.665640 7.314785 7.179720 8.648716 7.572926 6.937699 8.258789 6.871357 5.911080 5.564180 4.193874 3.768995 5.152442 5.493182 8.052717 6.726724 8.608178 8.908901 2.756378 4.193967 10.416764 10.575477 0.000000 2.873080 6.884001 7.484167 7.757375 9.428835 11.201303 6.509162 8.728873 7.910842 5.221079 6.698305 9.761671 9.572791 5.541421 8.072279 4.694960 3.417145 10.608950 9.889809 2.158683 3.870474 11.603390 1.082813 3.406685 2.152898 8.602651 7.622125 4.444890 5.112192 6.751366 6.034478 7.710614 9.388560 10.473019 10.384930 10.403534 9.066256 10.080074 5.844970 6.509591 4.710153 5.429791 10.714525 9.323095 2.473459 4.955415 12.658387 0.000000 2.872507 6.439362 8.556055 7.825383 9.699438 11.201865 6.806707 8.115365 6.864275 5.741911 7.689178 9.310362 8.574765 5.245139 8.569913 4.683244 3.418021 10.917159 9.954729 3.870651 2.157452 11.748137 3.406006 1.082831 2.154110 7.249976 6.185218 5.051608 6.355907 8.221345 7.210728 8.491007 9.187971 9.626476 10.185204 9.610794 8.016789 8.643221 4.740405 6.205073 5.522565 4.805782 11.169586 9.294636 4.955203 2.472678 12.788973 4.298545 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978009 0.0846327 0.0809591 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= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.85D-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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77206565683 -1513.77206566 1 1.508083567693e+03 -8.294373817247e+03 2.897304734448e+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 5.0891 243.63 0.0084 0.000 93 97 0.12056 93 98 -0.28540 94 98 0.15561 95 97 -0.17781 96 97 0.53219 96 98 0.21061 -1513.58504533 2 Singlet-A 5.3191 233.09 0.0137 0.000 91 99 -0.11072 95 97 -0.15393 95 99 0.61287 95 101 -0.12759 96 99 0.22972 3 Singlet-A 5.5875 221.90 0.2102 0.000 93 97 0.20611 94 97 -0.14675 95 98 -0.18064 96 97 -0.24593 96 98 0.56300 4 Singlet-A 5.6822 218.20 0.0003 0.000 95 97 0.64908 95 99 0.14623 96 97 0.22240 5 Singlet-A 5.7542 215.47 0.0001 0.000 95 98 0.66465 96 98 0.22131 6 Singlet-A 5.7753 214.68 0.0020 0.000 91 99 -0.11476 95 99 -0.26719 96 99 0.60313 7 Singlet-A 5.8137 213.26 0.0012 0.000 95 100 -0.14427 95 102 -0.14180 96 99 0.10495 96 100 0.42614 96 101 0.14477 96 102 0.41536 96 103 0.17264 8 Singlet-A 5.8854 210.66 0.0072 0.000 89 99 0.22537 91 97 -0.10968 91 99 0.57424 91 101 -0.12617 96 99 0.21000 9 Singlet-A 6.0229 205.86 0.0361 0.000 91 99 -0.10218 93 97 0.26962 93 99 -0.12430 94 97 0.53850 94 99 -0.26212 10 Singlet-A 6.0556 204.74 0.0041 0.000 95 100 0.10970 95 102 -0.16327 96 100 -0.33737 96 101 -0.16474 96 102 0.48981 96 103 -0.22119 PT75939.300S Fri Dec 3 00:31:06 2021 GINC-CIBELES2-300 PAULAPLA 03-Dec-2021 0 Electronic spectrum oxpoconazole CONF360 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7720657 RMSD=2.890e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2951333923 4.6074665365 1.1878727487 0 1.6396541902 1.1726015284 1.0213665069 0 0.5745471179 -2.8258135852 0.5259358365 0 1.9094791165 -0.9898220947 0.2898636538 0 2.5201495218 -3.0714103521 -0.6634399316 0 3.2606055378 -4.3017211426 -2.3531585619 0 1.0135643057 -0.1134007278 1.1252196208 0 3.0779707051 -0.2017704067 -0.2425116276 0 2.4784058059 1.2055419495 -0.1348654449 0 -0.4331083198 -0.0456224436 0.6063161422 0 1.0578590974 -0.5213701842 2.5929045838 0 4.2888962457 -0.335184983 0.6875519996 0 3.4445758141 -0.4917489858 -1.6978533236 0 -0.6113049349 0.1575274947 -0.8994820678 0 1.5905224203 -2.2752379759 0.1075455862 0 -2.0924375098 0.0998790414 -1.324644671 0 -2.9222210422 1.20730422 -0.7179966773 0 3.705405873 -3.6449728512 -0.2354405742 0 2.294502189 -3.5101434902 -1.9375891236 0 -3.7804119515 0.9676335853 0.3597710062 0 -2.8110280306 2.5188513652 -1.1966319701 0 4.1447407394 -4.393949745 -1.2911170868 0 -4.5117269422 1.9987624596 0.9500395192 0 -3.5310773052 3.5644765945 -0.6231964254 0 -4.3742748166 3.287312128 0.4484939765 0 3.2457669294 1.9625155334 0.0231836911 0 1.9021546862 1.455010812 -1.0299375055 0 -0.892428822 0.7822224851 1.1536945187 0 -0.9544433454 -0.9532547374 0.9127815598 0 0.6319292891 -1.5151319171 2.7295776849 0 0.4739528161 0.1927101393 3.1776473812 0 2.0884388762 -0.5161664727 2.9498934777 0 4.0343946316 -0.0332239065 1.705091948 0 5.0900945592 0.3121182806 0.3221959298 0 4.6612194798 -1.3584528706 0.7077248136 0 4.0588287883 -1.3852922737 -1.8022378614 0 2.5514248032 -0.5892620336 -2.3174668173 0 4.0291643385 0.3550519546 -2.068135869 0 -0.1968282787 1.1215714799 -1.2060897027 0 -0.0654122713 -0.6148363396 -1.4497400072 0 -2.5109407959 -0.8700241418 -1.0395179982 0 -2.1434137994 0.1665588201 -2.4157257834 0 4.0898478932 -3.486612318 0.7573764819 0 1.4259482263 -3.2035276095 -2.4987615404 0 -3.8810810537 -0.0391145351 0.7504935117 0 -2.1508417791 2.7300716366 -2.0313249985 0 5.0377447078 -4.9961220321 -1.3451197997 0 -5.1732053196 1.7995248268 1.7838474651 0 -3.4390970273 4.5738721076 -1.0042255183 Gaussian 16 3-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/CONF360/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 CONF360 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 2375.2647654522 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 -0.0629208163 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.740627 0.000000 9.494470 4.167401 0.000000 9.167470 2.298690 2.282244 0.000000 11.111758 4.650321 2.293535 2.369539 0.000000 12.849638 6.631976 4.205044 4.447447 2.217451 0.000000 7.879732 1.434077 2.812305 1.506186 3.770799 5.889850 0.000000 9.761333 2.356913 3.707188 1.506593 2.953503 4.614952 2.477957 0.000000 8.587819 1.428797 4.507013 2.307314 4.309693 5.988540 2.339484 1.533491 0.000000 6.754904 2.439812 2.958258 2.545461 4.414681 6.365249 1.538414 3.615600 3.254486 0.000000 8.284902 2.382805 3.133115 2.499740 4.386887 6.603536 1.523975 3.496081 3.527167 2.529002 0.000000 10.795080 3.066486 4.475013 2.499666 3.527120 5.102618 3.311879 1.532696 2.515569 4.731572 3.755614 0.000000 10.521974 3.663599 4.316267 2.560394 2.929032 3.870292 3.744690 1.528563 2.501442 4.532622 4.909979 2.535261 0.000000 6.789496 3.128394 3.512604 3.014184 4.504194 6.081921 2.610176 3.764500 3.351013 1.529854 3.929857 5.174303 4.184391 0.000000 9.795457 3.567223 1.228979 1.336887 1.446553 3.598733 2.458065 2.575715 3.600407 3.052055 3.088170 3.373638 3.142899 3.432273 0.000000 6.073578 4.536850 4.370027 4.450778 5.636508 7.006211 3.961637 5.291042 4.850843 2.550128 5.065324 6.705195 5.581024 1.542025 4.610482 0.000000 4.563349 4.882345 5.480948 5.402636 6.923133 8.440999 4.542259 6.181737 5.432018 3.085338 5.458152 7.507000 6.662057 2.544661 5.759729 1.510944 0.000000 12.293831 5.390354 3.324604 3.248249 1.384554 2.261392 4.644288 3.499910 5.004312 5.548980 4.976538 3.485265 3.485614 5.790851 2.542940 6.987508 8.228177 0.000000 11.544119 5.577844 3.081478 3.385529 1.366331 1.316301 4.749680 3.799006 5.051863 5.090601 5.566635 4.577044 3.238958 4.793036 2.490613 5.714298 7.138342 2.214980 0.000000 4.028463 5.464141 5.777847 6.017589 7.553669 9.203370 4.973606 6.983385 6.282839 3.505983 5.532891 8.180374 7.652716 3.505029 6.279074 2.537619 1.398398 8.812938 7.888785 0.000000 4.027276 5.151745 6.557042 6.066601 7.743176 9.204482 5.191074 6.556862 5.552499 3.934673 6.210622 7.880647 6.960425 3.240822 6.637606 2.526695 1.400575 9.021116 7.935001 2.401744 0.000000 13.277127 6.527598 4.301978 4.368521 2.186867 1.384967 5.828040 4.451060 5.955493 6.592792 6.293754 4.517686 3.985328 6.594641 3.601281 7.687523 9.035732 1.366907 2.149982 9.709792 9.807062 0.000000 2.734159 6.207022 7.023289 7.113323 8.818007 10.536430 5.917834 7.991748 7.118158 4.575236 6.330116 9.108632 8.747385 4.692991 7.497621 3.825298 2.436243 10.038844 9.220152 1.395158 2.787663 10.991996 0.000000 2.734903 5.929765 7.681957 7.153668 8.980755 10.535501 6.102254 7.616367 6.474328 4.913444 6.935113 8.836142 8.140491 4.495410 7.801733 3.816432 2.436381 10.222192 9.258253 2.787828 1.393065 11.077042 2.426563 0.000000 1.771290 6.400588 7.865567 7.602934 9.444725 11.123582 6.407153 8.257551 7.185632 5.163928 6.972276 9.393091 8.945532 5.076666 8.163150 4.302387 2.792059 10.667970 9.816893 2.396133 2.395978 11.601795 1.389533 1.391518 0.000000 9.016609 2.049373 5.506021 3.251627 5.132093 6.699842 3.241395 2.186980 1.089418 4.231641 4.190477 2.609393 3.004148 4.357327 4.550330 5.812270 6.258096 5.632236 5.890631 7.104243 6.203404 6.552877 7.812752 6.993547 7.746032 0.000000 8.164411 2.087225 4.744338 2.778333 4.583091 6.061045 2.809664 2.178877 1.093368 3.222217 4.212351 3.442544 2.571974 2.831600 3.912255 4.228475 4.840792 5.467428 5.062660 5.870297 4.834629 6.269589 6.734527 5.842542 6.703481 1.780988 0.000000 5.832450 2.565414 3.945127 3.425935 5.458769 7.442593 2.106125 4.322234 3.633471 1.093584 2.752145 5.320904 5.344524 2.164442 4.075235 2.836861 2.793560 6.532215 6.175514 3.000856 3.495846 7.625152 3.823711 4.226197 4.346957 4.449248 3.609791 0.000000 7.059666 3.355652 2.448252 2.931112 4.363926 6.296446 2.150242 4.261431 4.188367 1.090646 2.656821 5.284444 5.136124 2.153110 2.978741 2.722168 3.346581 5.502541 5.021747 3.461464 4.466772 6.534312 4.622776 5.422930 5.467469 5.189881 4.211182 1.753216 0.000000 8.659858 3.340270 2.564608 2.803621 4.183294 6.364686 2.164361 4.067106 4.360800 2.793207 1.089797 4.351500 5.344197 4.184913 2.893391 5.144624 5.650612 4.772192 5.341036 5.590068 6.598644 6.065758 6.478534 7.373882 7.302663 5.123548 4.956730 3.175675 2.476496 0.000000 7.532040 2.639809 4.019102 3.434882 5.440161 7.652134 2.144142 4.316713 4.002050 2.737025 1.092145 4.586179 5.750095 4.219242 4.094267 5.183205 5.266825 6.067888 6.571999 5.161449 5.944439 7.381192 5.751614 6.469582 6.366329 4.556951 4.619192 2.512152 2.912588 1.772695 0.000000 9.158246 2.602415 3.674494 2.707792 4.446552 6.620178 2.155693 3.357003 3.554165 3.474474 1.090671 3.161164 4.841617 4.749755 3.379526 6.010900 6.444415 4.748722 5.735316 6.584361 7.099985 6.103421 7.340741 7.810095 7.905069 4.006108 4.445143 3.714528 3.687818 1.779857 1.777904 0.000000 10.432814 2.766998 4.599947 2.726393 4.139258 5.940388 3.077027 2.176308 2.709444 4.600657 3.144243 1.091485 3.483987 5.329420 3.681208 6.836307 7.470259 4.113226 5.327788 7.992672 7.860846 5.292010 8.816761 8.694869 9.127471 2.726486 3.773814 5.024200 5.134464 3.849986 3.859561 2.359981 0.000000 11.271751 3.624198 5.502572 3.436918 4.361693 5.638445 4.176603 2.152120 2.797862 5.542064 4.702100 1.092889 2.726634 5.832868 4.357464 7.371967 8.128995 4.229290 5.247061 8.894774 8.342916 5.063946 9.769029 9.262624 9.921795 2.492943 3.646564 6.058298 6.203741 5.386053 5.429238 4.074406 1.773743 0.000000 11.616871 3.954044 4.345927 2.807592 3.065697 4.471415 3.876834 2.178885 3.471124 5.261747 4.151965 1.089086 2.831643 5.716714 3.260351 7.202023 8.131689 2.651663 4.150760 8.763155 8.631022 3.671016 9.771006 9.649887 10.163193 3.674362 4.306679 5.968617 5.633995 4.510833 5.102923 3.515106 1.773100 1.767307 0.000000 11.504370 4.513089 4.431220 3.025391 2.550958 3.073472 4.411502 2.189875 3.462700 5.270042 5.391610 2.711957 1.089322 5.000541 3.245275 6.346015 7.525436 2.772349 2.765169 8.465473 7.924899 3.052973 9.616719 9.137671 9.900316 3.898852 3.648974 6.160407 5.717594 5.683120 6.335668 5.217333 3.758996 2.908252 2.581377 0.000000 10.043001 3.883722 4.122517 2.714906 2.982925 3.779757 3.800467 2.175509 2.826730 4.213252 5.132942 3.480445 1.091397 3.545594 3.105887 4.798549 5.978859 3.873483 2.956664 7.048665 6.298614 4.250611 8.201377 7.557839 8.404980 3.531618 2.501666 5.078391 4.781015 5.478536 5.926521 5.288174 4.323119 3.771624 3.767582 1.780840 0.000000 10.753007 3.990385 5.364839 3.444113 3.998867 4.728367 4.417104 2.132539 2.620252 5.217769 5.596612 2.852666 1.093583 4.789439 4.195115 6.171864 7.132389 4.411779 4.238612 8.201187 7.227017 4.813536 9.206410 8.339395 9.249290 2.751594 2.609968 5.897859 5.952636 6.169023 6.339095 5.450326 3.793156 2.615550 3.322799 1.760790 1.771330 0.000000 6.623838 2.887357 4.379130 3.336524 5.025687 6.533125 2.902621 3.661151 2.882959 2.168637 4.325027 5.082297 4.013036 1.093243 4.056917 2.156675 2.770081 6.236148 5.309859 3.913782 2.964207 7.019788 4.902725 4.174298 4.987899 3.750968 2.132590 2.483465 3.060801 4.809212 4.530991 5.017652 5.264198 5.562592 5.780470 4.974975 3.422719 4.380604 0.000000 7.847256 3.494074 3.033358 2.658389 3.652144 5.046948 2.836555 3.392474 3.393182 2.164849 4.196838 4.858624 3.520899 1.094225 2.814994 2.152974 3.466555 4.987516 3.766961 4.424903 4.174023 5.659704 5.688546 5.491873 6.115256 4.447039 2.886489 3.068159 2.546843 4.331687 4.728188 4.899550 5.205733 5.529761 5.248682 4.210371 2.757071 4.253076 1.758337 0.000000 6.535740 5.064287 3.974417 4.617545 5.504490 6.841998 4.204843 5.684867 5.479046 2.775932 5.104154 7.036093 6.003722 2.164276 4.484683 1.094146 2.141920 6.854914 5.555992 2.635631 3.405762 7.535214 4.023856 4.569332 4.792665 6.503253 4.988115 3.187425 2.498216 4.949735 5.274796 6.098763 7.146645 7.812008 7.398061 6.633937 5.228721 6.732892 3.057665 2.492792 0.000000 6.530002 5.209350 4.999498 5.008330 5.941698 7.012337 4.752177 5.667573 5.257664 3.478923 5.983960 7.159378 5.672243 2.155559 5.125578 1.094305 2.138218 7.313693 5.782893 3.320371 2.732248 7.848813 4.504914 4.084681 4.787442 6.181991 4.466222 3.832071 3.707640 6.083154 6.175526 6.867646 7.428753 7.735699 7.640984 6.422805 4.756304 6.185230 2.482834 2.421115 1.761683 0.000000 12.400698 5.270808 3.584349 3.347617 2.157560 3.320764 4.580108 3.579645 5.040749 5.685100 4.621123 3.158479 3.926033 6.174607 2.852426 7.444353 8.566136 1.076364 3.238311 9.052038 9.354455 2.241116 10.203605 10.473888 10.845406 5.562779 5.692111 6.572906 5.646851 4.442242 5.698230 4.199562 3.581498 3.952244 2.204086 3.311817 4.496226 4.769233 6.592886 5.512227 7.324328 7.890994 0.000000 10.944215 5.620274 3.164861 3.593150 2.140826 2.143174 4.780396 4.102486 5.112296 4.803120 5.766673 5.155236 3.474198 4.243205 2.771578 4.966899 6.444621 3.242441 1.078570 7.257822 7.238310 3.204269 8.614757 8.596262 9.190207 6.029921 4.907769 5.882305 4.729547 5.551277 6.682989 6.111354 5.875985 5.808919 4.914553 3.274627 2.852008 4.430086 4.796966 3.166374 4.803512 4.909656 4.216507 0.000000 4.876634 5.658635 5.260108 5.886137 7.222865 8.877283 4.909531 7.031424 6.540344 3.450992 5.293409 8.175582 7.737217 3.667768 5.945761 2.743130 2.151612 8.457486 7.577048 1.084592 3.388141 9.356633 2.142539 3.872389 3.376323 7.438243 6.232829 3.125573 3.070374 5.144187 4.991106 6.379664 7.972832 8.988259 8.643690 8.448124 7.147879 8.406665 4.330026 4.442050 2.402465 3.617559 8.684526 6.981098 0.000000 4.875902 5.110039 6.695908 5.975929 7.572745 8.878820 5.297412 6.255880 5.229788 4.196694 6.500087 7.632714 6.465294 3.204563 6.604975 2.724100 2.153759 8.840929 7.662255 3.388071 1.084976 9.535929 3.872612 2.141053 3.376933 5.825250 4.365242 3.939806 4.864774 6.959293 6.360907 7.302198 7.736521 7.988537 8.403726 7.453101 5.762913 6.620767 2.662040 3.984428 3.751539 2.592184 9.239601 6.944028 4.289596 0.000000 14.332248 7.429699 5.303887 5.339443 3.241526 2.157906 6.792464 5.295495 6.817299 7.631892 7.167352 5.139734 4.790823 7.659664 4.625666 8.764083 10.111223 2.198208 3.175615 10.781137 10.867387 1.078417 12.057718 12.133826 12.665640 7.314785 7.179720 8.648716 7.572926 6.937699 8.258789 6.871357 5.911080 5.564180 4.193874 3.768995 5.152442 5.493182 8.052717 6.726724 8.608178 8.908901 2.756378 4.193967 10.416764 10.575477 0.000000 2.873080 6.884001 7.484167 7.757375 9.428835 11.201303 6.509162 8.728873 7.910842 5.221079 6.698305 9.761671 9.572791 5.541421 8.072279 4.694960 3.417145 10.608950 9.889809 2.158683 3.870474 11.603390 1.082813 3.406685 2.152898 8.602651 7.622125 4.444890 5.112192 6.751366 6.034478 7.710614 9.388560 10.473019 10.384930 10.403534 9.066256 10.080074 5.844970 6.509591 4.710153 5.429791 10.714525 9.323095 2.473459 4.955415 12.658387 0.000000 2.872507 6.439362 8.556055 7.825383 9.699438 11.201865 6.806707 8.115365 6.864275 5.741911 7.689178 9.310362 8.574765 5.245139 8.569913 4.683244 3.418021 10.917159 9.954729 3.870651 2.157452 11.748137 3.406006 1.082831 2.154110 7.249976 6.185218 5.051608 6.355907 8.221345 7.210728 8.491007 9.187971 9.626476 10.185204 9.610794 8.016789 8.643221 4.740405 6.205073 5.522565 4.805782 11.169586 9.294636 4.955203 2.472678 12.788973 4.298545 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978009 0.0846327 0.0809591 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= 1.08D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 5.14D-07 NBFU= 1198 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 -1513.77842680968 -1513.84628727426 -0.067860464581 -1513.84623740253 0.000049871735 -1513.84660440444 -0.000367001916 -1513.84664952683 -0.000045122390 -1513.84665412881 -0.000004601980 -1513.84665469309 -0.000000564276 -1513.84665473203 -0.000000038941 -1513.84665473800 -0.000000005969 -1513.84665473825 -0.000000000247 -1513.84665473827 -0.000000000020 -1513.84665473832 -0.000000000048 -1513.84665474 12 1.507770034033e+03 -8.294478320123e+03 2.897648181902e+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. PT63346.300S Fri Dec 3 01:19:50 2021 GINC-CIBELES2-300 PAULAPLA 03-Dec-2021 0 Single Point oxpoconazole CONF360 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8466547 RMSD=2.695e-09 Dipole=1.7959278,1.3589132,-0.018337 Quadrupole=11.2255837,-19.2286207,8.003037,16.6971371,9.0652484,-16.7983235 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2951333923 4.6074665365 1.1878727487 0 1.6396541902 1.1726015284 1.0213665069 0 0.5745471179 -2.8258135852 0.5259358365 0 1.9094791165 -0.9898220947 0.2898636538 0 2.5201495218 -3.0714103521 -0.6634399316 0 3.2606055378 -4.3017211426 -2.3531585619 0 1.0135643057 -0.1134007278 1.1252196208 0 3.0779707051 -0.2017704067 -0.2425116276 0 2.4784058059 1.2055419495 -0.1348654449 0 -0.4331083198 -0.0456224436 0.6063161422 0 1.0578590974 -0.5213701842 2.5929045838 0 4.2888962457 -0.335184983 0.6875519996 0 3.4445758141 -0.4917489858 -1.6978533236 0 -0.6113049349 0.1575274947 -0.8994820678 0 1.5905224203 -2.2752379759 0.1075455862 0 -2.0924375098 0.0998790414 -1.324644671 0 -2.9222210422 1.20730422 -0.7179966773 0 3.705405873 -3.6449728512 -0.2354405742 0 2.294502189 -3.5101434902 -1.9375891236 0 -3.7804119515 0.9676335853 0.3597710062 0 -2.8110280306 2.5188513652 -1.1966319701 0 4.1447407394 -4.393949745 -1.2911170868 0 -4.5117269422 1.9987624596 0.9500395192 0 -3.5310773052 3.5644765945 -0.6231964254 0 -4.3742748166 3.287312128 0.4484939765 0 3.2457669294 1.9625155334 0.0231836911 0 1.9021546862 1.455010812 -1.0299375055 0 -0.892428822 0.7822224851 1.1536945187 0 -0.9544433454 -0.9532547374 0.9127815598 0 0.6319292891 -1.5151319171 2.7295776849 0 0.4739528161 0.1927101393 3.1776473812 0 2.0884388762 -0.5161664727 2.9498934777 0 4.0343946316 -0.0332239065 1.705091948 0 5.0900945592 0.3121182806 0.3221959298 0 4.6612194798 -1.3584528706 0.7077248136 0 4.0588287883 -1.3852922737 -1.8022378614 0 2.5514248032 -0.5892620336 -2.3174668173 0 4.0291643385 0.3550519546 -2.068135869 0 -0.1968282787 1.1215714799 -1.2060897027 0 -0.0654122713 -0.6148363396 -1.4497400072 0 -2.5109407959 -0.8700241418 -1.0395179982 0 -2.1434137994 0.1665588201 -2.4157257834 0 4.0898478932 -3.486612318 0.7573764819 0 1.4259482263 -3.2035276095 -2.4987615404 0 -3.8810810537 -0.0391145351 0.7504935117 0 -2.1508417791 2.7300716366 -2.0313249985 0 5.0377447078 -4.9961220321 -1.3451197997 0 -5.1732053196 1.7995248268 1.7838474651 0 -3.4390970273 4.5738721076 -1.0042255183