Gaussian 16 GINC-BELVIS26 APULGAR Optimization enoxystrobin CONF51 octanol EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1122,1.6667,2.4017;-2.1415,.3991,-2.1064;-4.092,-2.1143,-1.4656;-.6305,-.915,1.3908;-2.1306,-3.1496,-1.7167;-1.0793,.9033,-1.4226;-3.6783,.7066,-.1947;-3.2746,-.4275,.5227;-3.3413,.9738,-1.6409;-4.4958,1.6462,.4296;-3.7045,-.5736,1.843;-2.389,-1.476,-.0373;-4.9253,1.4825,1.7364;-4.5252,.3631,2.45;-2.8196,-2.3289,-1.1462;-1.1458,-1.6732,.4358;3.5408,.7562,-.2172;.0447,.4112,-1.789;2.4181,.4045,-1.0823;1.1633,.86,-.9713;4.7967,.2106,-.4937;3.4238,1.5957,.8954;.2425,-.5847,-2.8862;5.8992,.4862,.2985;4.5144,1.8802,1.6961;5.7482,1.3208,1.393;-4.6302,-2.8527,-2.5577;.6612,-1.2766,1.8668;-4.1161,.5573,-2.289;-3.3315,2.0553,-1.8128;-4.7983,2.5296,-.1216;-3.3986,-1.4516,2.3989;-5.5615,2.2289,2.1944;-4.8473,.2188,3.4732;-.5135,-2.4624,.035;2.658,-.3119,-1.8611;.8984,1.576,-.2008;4.9173,-.4459,-1.347;2.4722,2.0415,1.1534;.2956,-1.5972,-2.4808;-.5606,-.5629,-3.6181;1.1768,-.3993,-3.414;6.8605,.0496,.0631;4.4008,2.5313,2.5524;-4.6344,-3.9248,-2.3572;-4.0844,-2.6616,-3.4823;-5.6553,-2.5101,-2.6736;1.3535,-1.4692,1.046;.6063,-2.1603,2.5056;1.0305,-.4384,2.4528; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605262/Gau-30984.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605262/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 enoxystrobin CONF51 octanol 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7314 1.3602 1.4094 1.3294 1.424 1.3238 1.4233 1.214 1.2805 1.4013 1.5088 1.3932 1.3962 1.4823 1.0926 1.0952 1.3852 1.0844 1.3854 1.0833 1.4637 1.3448 1.3865 1.0825 1.0824 1.0878 1.4603 1.3969 1.3987 1.4565 1.495 1.3395 1.0851 1.0847 1.3852 1.0834 1.3826 1.0821 1.0919 1.0869 1.0889 1.3846 1.0817 1.3882 1.0818 1.0907 1.0906 1.087 1.091 1.0918 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.3402 117.5393 116.6778 113.5243 124.7281 119.0422 116.1761 118.6916 123.4467 117.851 115.754 104.6089 110.0725 110.0401 109.1113 106.8402 121.6667 119.0344 119.2982 121.7296 118.8861 119.3773 121.5065 121.5451 116.9403 119.4342 119.9969 120.5671 119.4311 120.0222 120.5467 122.6462 111.6872 125.6628 121.9807 117.0751 120.9395 118.6776 123.4657 117.8462 113.2701 125.6077 121.0411 126.1015 114.472 119.4109 124.6227 114.4965 120.8022 121.6433 119.5131 118.8436 121.2095 120.6968 118.0938 110.5875 112.5226 110.8477 107.7339 107.2255 107.709 119.0254 120.1686 120.8055 119.4547 119.9634 120.5816 119.6763 119.5025 120.8206 111.726 111.7273 105.9487 109.2682 109.0146 109.0495 111.6598 110.8414 107.021 109.2136 109.03 109.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 179.3501 -62.2818 176.458 62.0027 -2.4513 178.2167 63.2789 -59.4853 -178.1246 176.067 -4.7135 47.3483 -74.6619 166.5892 -174.5956 2.1378 -177.4113 3.8058 -0.1826 -178.9655 -27.9865 90.3114 -152.7681 154.7132 -86.9889 29.9316 -0.4287 179.2642 177.0335 -3.2736 0.6537 179.6862 179.5051 -1.4623 -66.0268 112.904 115.1807 -65.8885 0.579 -179.8961 -179.1131 0.4118 -0.5099 179.5946 -179.5379 0.5666 -5.6168 175.0755 175.4053 -3.9024 -2.4058 178.4044 176.5717 -2.6181 -0.1084 179.7865 -179.6306 0.2644 -178.5428 2.9095 2.6658 -175.8819 -178.9941 0.9386 -0.1344 179.7983 178.9144 -1.0632 0.1137 -179.864 174.2327 -2.5529 -2.6678 -179.4533 -96.6444 23.8866 144.5694 79.8529 -159.6161 -38.9333 -175.1135 1.4808 3.3691 179.9634 0.1781 179.9141 -179.755 -0.0191 -0.138 -179.9311 179.8402 0.0471 179.5236 -0.1998 -0.2106 -179.9341 -179.5429 0.181 0.2489 179.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2703.2765440333 50 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.53D-07 NBFU= 750 Berny optimization. local minimum Step number 47 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00264 0.00353 0.00486 0.00985 0.01105 0.01244 0.01413 0.01594 0.01728 0.01782 0.01856 0.01876 0.02090 0.02132 0.02165 0.02198 0.02202 0.02213 0.02220 0.02228 0.02255 0.02264 0.02268 0.02273 0.02277 0.02278 0.02287 0.02290 0.02453 0.02513 0.02813 0.02901 0.03864 0.03990 0.04544 0.05742 0.06788 0.07154 0.07336 0.07576 0.08501 0.10207 0.10293 0.10402 0.10702 0.10751 0.12123 0.15018 0.15342 0.15666 0.15868 0.15933 0.15953 0.15985 0.15992 0.15997 0.16000 0.16001 0.16008 0.16012 0.16013 0.16033 0.16038 0.16086 0.16108 0.16151 0.16286 0.16548 0.21731 0.21988 0.22003 0.22131 0.22321 0.22590 0.22979 0.23430 0.23744 0.24375 0.24519 0.24616 0.24858 0.24999 0.25016 0.25130 0.25349 0.25599 0.27017 0.28049 0.29329 0.31160 0.32580 0.33165 0.33706 0.34236 0.34377 0.34619 0.34691 0.34708 0.34756 0.34781 0.34964 0.35078 0.35117 0.35163 0.35259 0.35358 0.35474 0.35497 0.35597 0.35624 0.35700 0.35722 0.35757 0.35783 0.35791 0.36038 0.36824 0.37059 0.38810 0.39307 0.41503 0.42165 0.42718 0.42804 0.43084 0.43207 0.45106 0.45981 0.46591 0.47123 0.47482 0.48004 0.48105 0.48182 0.51123 0.56574 0.56816 0.59232 0.61120 0.61833 0.81666 0.92633 1.06956 -1.39269430e-07 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 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 3.33748 2.64045 2.70667 2.54733 2.72543 2.52624 2.72735 2.31288 2.44241 2.66363 2.86451 2.64462 2.65083 2.81651 2.06489 2.06795 2.63065 2.05170 2.62903 2.04919 2.77634 2.55328 2.63295 2.04956 2.04947 2.05330 2.76765 2.65561 2.65928 2.75677 2.83938 2.54397 2.05253 2.05133 2.62997 2.05036 2.62425 2.04726 2.06515 2.05264 2.06777 2.62664 2.04635 2.63386 2.04658 2.06257 2.06303 2.05705 2.06377 2.06611 2.05705 1.91738 2.03620 2.02716 1.97490 2.16998 2.07642 2.03616 2.07228 2.15857 2.05204 2.01584 1.80499 1.90615 1.92364 1.91475 1.89285 2.12364 2.07588 2.08364 2.12433 2.06938 2.08945 2.12684 2.12735 2.02891 2.08492 2.09466 2.10355 2.08465 2.09442 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33748 2.64040 2.70668 2.54733 2.72543 2.52624 2.72735 2.31288 2.44242 2.66364 2.86451 2.64462 2.65083 2.81652 2.06488 2.06794 2.63065 2.05170 2.62903 2.04918 2.77634 2.55328 2.63294 2.04956 2.04947 2.05329 2.76765 2.65561 2.65928 2.75676 2.83938 2.54397 2.05253 2.05133 2.62997 2.05036 2.62424 2.04726 2.06515 2.05264 2.06777 2.62664 2.04635 2.63386 2.04658 2.06257 2.06303 2.05705 2.06376 2.06611 2.05705 1.91738 2.03620 2.02714 1.97491 2.16997 2.07642 2.03617 2.07228 2.15857 2.05203 2.01583 1.80499 1.90614 1.92365 1.91475 1.89287 2.12363 2.07588 2.08364 2.12433 2.06938 2.08945 2.12686 2.12737 2.02888 2.08492 2.09466 2.10355 2.08466 2.09442 2.10411 2.13063 1.95197 2.20058 2.13638 2.03999 2.10667 2.07305 2.15259 2.05747 1.98171 2.19022 2.11087 2.20414 1.99999 2.07904 2.17373 2.00105 2.10767 2.12249 2.08409 2.07660 2.11571 2.09954 2.06790 1.92364 1.95351 1.91460 1.89474 1.87460 1.90086 2.07311 2.10500 2.10508 2.07997 2.10234 2.10087 2.08408 2.08151 2.11758 1.93069 1.92670 1.83888 1.91620 1.92436 1.92594 1.92975 1.92171 1.85025 1.92796 1.91315 1.91957 2.99094 -1.07901 3.10121 1.08841 -0.05782 3.08697 1.08520 -1.03927 -3.11853 -3.13739 -0.01374 0.95870 -1.17661 3.03094 -3.08659 0.02526 -3.10920 0.05959 -0.00701 -3.12140 -0.54319 1.49395 -2.70611 2.63698 -1.60907 0.47406 -0.00732 3.12598 3.09786 -0.05202 0.01539 -3.13439 3.13146 -0.01833 -1.08531 2.04213 2.08318 -1.07256 0.01359 -3.14003 -3.11968 0.00988 -0.00927 3.13539 3.14060 0.00208 -0.07550 3.06945 3.07949 -0.05875 -0.04635 3.11385 3.08184 -0.04115 -0.00524 3.13326 -3.13474 0.00376 -3.04446 0.10438 0.11042 -3.02392 -3.13748 0.00681 -0.00845 3.13584 3.13618 0.00299 0.00777 -3.12542 3.10151 0.00095 -0.01184 -3.11240 -2.12143 -0.01091 2.10116 0.98837 3.09889 -1.07223 -3.07799 0.02021 0.05606 -3.12893 0.00407 -3.13876 -3.14021 0.00014 -0.00277 -3.13939 3.13057 -0.00606 3.13788 0.00124 -0.00247 -3.13911 -3.13852 -0.00187 -0.00190 3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.001104 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.605729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7661 1.3973 1.4323 1.348 1.4422 1.3368 1.4433 1.2239 1.2925 1.4095 1.5158 1.3995 1.4028 1.4904 1.0927 1.0943 1.3921 1.0857 1.3912 1.0844 1.4692 1.3511 1.3933 1.0846 1.0845 1.0866 1.4646 1.4053 1.4072 1.4588 1.5025 1.3462 1.0862 1.0855 1.3917 1.085 1.3887 1.0834 1.0928 1.0862 1.0942 1.39 1.0829 1.3938 1.083 1.0915 1.0917 1.0885 1.0921 1.0933 1.0885 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.8579 116.6659 116.1478 113.1535 124.3305 118.9699 116.6636 118.7328 123.6768 117.573 115.4994 103.4183 109.2142 110.2166 109.7068 108.4524 121.6755 118.9391 119.3837 121.7151 118.5668 119.7164 121.859 121.8884 116.2479 119.457 120.015 120.5244 119.4419 120.0013 120.5565 122.0768 111.8387 126.0843 122.4047 116.8836 120.7037 118.7768 123.3342 117.8848 113.5435 125.4922 120.9423 126.2879 114.5908 119.12 124.5452 114.6519 120.7609 121.6098 119.4096 118.9804 121.2214 120.2948 118.4821 110.2162 111.9292 109.6979 108.5616 107.4055 108.9109 118.7802 120.6075 120.6123 119.1733 120.455 120.3711 119.409 119.2617 121.3287 110.6204 110.3922 105.3604 109.7902 110.2571 110.3482 110.5665 110.1062 106.0116 110.4639 109.6153 109.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 171.3701 -61.8263 177.683 62.3587 -3.3147 176.8685 62.1826 -59.5408 -178.6736 -179.761 -0.7907 54.9351 -67.4091 173.6661 -176.851 1.446 -178.1431 3.4139 -0.4012 -178.8442 -31.1168 85.6029 -155.0443 151.0938 -92.1864 27.1663 -0.4192 179.1058 177.4942 -2.9808 0.8814 -179.5881 179.4197 -1.0498 -62.1839 117.0029 119.3563 -61.4569 0.7782 -179.9109 -178.7447 0.5662 -0.531 179.6451 179.9439 0.1199 -4.326 175.8661 176.4438 -3.3641 -2.6577 178.4104 176.5722 -2.3596 -0.3001 179.5229 -179.6075 0.2155 -174.4346 5.9808 6.3269 -173.2578 -179.7642 0.3903 -0.484 179.6706 179.6899 0.1712 0.445 -179.0737 177.7083 0.0584 -0.675 -178.325 -121.5835 -0.6574 120.3549 56.5961 177.5223 -61.4655 -176.3571 1.1572 3.2106 -179.2751 0.2332 -179.838 -179.9207 0.0081 -0.1588 -179.874 179.3683 -0.3468 179.7874 0.0709 -0.1414 -179.8579 -179.8241 -0.1072 -0.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583220171 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1122,1.6667,2.4017;-2.1415,.3991,-2.1064;-4.092,-2.1143,-1.4656;-.6305,-.9149,1.3908;-2.1306,-3.1496,-1.7167;-1.0793,.9033,-1.4226;-3.6783,.7066,-.1947;-3.2746,-.4275,.5227;-3.3413,.9738,-1.6409;-4.4958,1.6462,.4296;-3.7045,-.5736,1.843;-2.389,-1.476,-.0373;-4.9253,1.4825,1.7364;-4.5252,.3631,2.45;-2.8196,-2.3289,-1.1462;-1.1458,-1.6732,.4358;3.5408,.7562,-.2172;.0447,.4112,-1.789;2.4181,.4045,-1.0823;1.1633,.86,-.9713;4.7967,.2106,-.4937;3.4238,1.5957,.8954;.2425,-.5847,-2.8862;5.8992,.4862,.2985;4.5144,1.8802,1.6961;5.7482,1.3208,1.393;-4.6302,-2.8527,-2.5577;.6611,-1.2766,1.8669;-4.1161,.5573,-2.289;-3.3315,2.0553,-1.8128;-4.7983,2.5296,-.1216;-3.3985,-1.4516,2.3989;-5.5615,2.2289,2.1944;-4.8473,.2188,3.4732;-.5135,-2.4624,.035;2.658,-.3119,-1.8611;.8984,1.576,-.2008;4.9172,-.4459,-1.347;2.4721,2.0415,1.1534;.2956,-1.5972,-2.4808;-.5606,-.5629,-3.6181;1.1768,-.3993,-3.414;6.8605,.0496,.0631;4.4008,2.5313,2.5524;-4.6344,-3.9248,-2.3572;-4.0844,-2.6616,-3.4823;-5.6553,-2.5101,-2.6736;1.3535,-1.4692,1.046;.6063,-2.1603,2.5056;1.0305,-.4384,2.4528; 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8406,.9533,.2448;-2.2925,-.9411,-1.6728;-4.6761,-1.1647,.429;-.5893,.7538,1.6936;-3.1598,-2.472,1.4583;-1.0082,-.3914,-1.6455;-3.3416,1.2214,-1.0084;-3.1021,1.1006,.3754;-3.2496,.0745,-1.9952;-3.7353,2.4622,-1.5223;-3.2591,2.233,1.1884;-2.6556,-.1619,1.0297;-3.9037,3.5735,-.7011;-3.6603,3.4584,.666;-3.4788,-1.3785,1.0104;-1.4642,-.2565,1.66;3.6301,-.6792,-.4137;-.1157,-1.2075,-1.1892;2.2967,-1.2552,-.6013;1.2152,-.6187,-1.0886;4.6784,-1.5198,-.0024;3.9181,.6843,-.6095;-.3698,-2.6221,-.7513;5.967,-1.034,.1984;5.1983,1.1851,-.4128;6.2127,.318,-.0107;-5.5425,-2.3094,.2916;.6441,.5037,2.4001;-4.1959,-.4707,-2.0298;-3.0378,.4645,-2.9955;-3.9054,2.5583,-2.5903;-3.0676,2.1386,2.2515;-4.2111,4.522,-1.1279;-3.7784,4.3146,1.321;-1.1689,-1.1788,2.1527;2.2075,-2.2954,-.3019;1.2772,.4174,-1.4067;4.4828,-2.5744,.1612;3.1358,1.3701,-.912;-.0726,-2.7536,.2921;-1.4164,-2.8955,-.8497;.2341,-3.3085,-1.3526;6.7634,-1.697,.513;5.4056,2.2371,-.5651;-5.8049,-2.7128,1.2712;-5.0592,-3.0824,-.3091;-6.4324,-1.9385,-.2139;1.1391,-.3859,2.0048;.448,.3886,3.4695;1.2707,1.3772,2.2287; 0.3211373 0.0707881 0.0659788 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= 760 758 758 758 760 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.84D-07 NBFU= 751 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= 765 759 760 764 765 MxSgAt= 50 MxSgA2= 50. 1 -1.41018231e-02 -1.51648513e-01 5.20247507e-02 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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012021286 0.003116519 0.008773874 -0.006522943 -0.010644458 -0.015375570 -0.011659388 0.006830495 0.001060326 -0.001461925 0.007710185 0.005534564 0.009049880 -0.012082602 -0.009363549 0.003189445 0.012361472 0.011056174 -0.000661918 0.001014329 -0.001420276 0.000057699 -0.000847461 -0.000205070 -0.011673773 0.005787360 0.000548054 -0.001667943 0.003971557 -0.001784332 0.000593459 -0.003649437 0.003362886 -0.001476440 -0.000445873 -0.000897454 -0.003060605 0.003537212 0.001818192 -0.001091760 -0.001062701 0.004558929 0.005141013 0.006089920 0.010045480 -0.000153095 -0.008101324 -0.005196972 -0.003814997 -0.001302548 -0.002957910 0.013365259 -0.002067353 -0.000830946 0.004322163 -0.001882177 -0.000527864 -0.003973638 0.002004445 -0.000249114 0.002280769 -0.003130676 -0.003626664 -0.003858218 0.003251581 0.002607032 -0.000198899 -0.003030298 -0.004273924 0.003992852 -0.002870984 -0.002204538 -0.002076275 0.003229323 0.003605509 -0.005565891 -0.001467986 -0.004135667 -0.006350560 -0.005205598 -0.008986970 0.010699010 -0.002087414 0.004031533 0.000323243 -0.002256886 -0.000471986 0.001816737 0.000316147 -0.000376163 -0.000210984 0.000935197 -0.000728284 0.001079270 -0.000818114 0.000072339 -0.000918186 0.001066146 0.000731207 -0.000438894 -0.000221773 0.001469536 -0.000138626 0.000538629 0.000098868 -0.000129849 -0.000425158 -0.000225871 -0.000193878 -0.000004777 0.000469292 -0.000033313 -0.000711655 -0.000993546 -0.001198811 -0.000061362 -0.000142113 -0.000523975 -0.001528682 0.001396147 -0.002699468 0.000738011 0.000729089 0.001717553 0.000934394 -0.000273193 0.001211929 -0.000037275 0.000319895 0.000622929 0.000545448 0.001021454 0.001694524 -0.000876335 0.001719441 0.002531836 0.000965460 0.000235635 -0.001417712 0.001296240 0.000836087 -0.000213433 0.000541172 -0.002079254 -0.001839690 -0.001535763 0.000857769 -0.000485771 0.001575425 0.000367920 0.015375570 0.004345419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.78780761226 -1667.78781186531 -0.000004253054 -1667.78781184058 0.000000024734 -1667.78781191759 -0.000000077012 -1667.78781191864 -0.000000001047 -1667.78781191922 -0.000000000583 -1667.78781191931 -0.000000000086 -1667.78781191955 -0.000000000236 -1667.78781191947 0.000000000076 -1667.78781192 9 1.661619520888e+03 -9.276132282319e+03 3.263601550669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT673353.400S Sun May 1 14:41:14 2022 Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.360635 0.195489 -0.068225 0.010701 -0.359820 -0.369988 0.299052 -0.027215 -0.446952 -0.034125 0.018283 0.128416 -0.142129 -0.418507 -0.197416 -0.455091 0.918318 0.011125 0.011973 -0.491408 -0.131915 -1.051982 -0.736369 -0.489256 -0.595672 0.759450 -0.222205 -0.260373 0.214205 0.177016 0.148796 0.145460 0.155001 0.155415 0.178506 0.156838 0.156119 0.159047 0.164719 0.209091 0.184349 0.174294 0.176202 0.175314 0.175559 0.179017 0.175792 0.169395 0.175232 0.179836 -0.00000 -101.55955 -19.17242 -19.16984 -19.16851 -19.10912 -14.36117 -10.30519 -10.24557 -10.24301 -10.22276 -10.22129 -10.22029 -10.21652 -10.19676 -10.19086 -10.19034 -10.18996 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1.92318 1.93125 1.93957 1.94546 1.95381 1.96015 1.96522 1.97067 1.97765 1.98590 1.99073 1.99377 2.00409 2.01147 2.02749 2.04069 2.05119 2.05544 2.05577 2.06297 2.07419 2.07566 2.08498 2.09916 2.10076 2.11318 2.12246 2.14043 2.14570 2.15059 2.15760 2.17017 2.17911 2.18455 2.20300 2.21112 2.21878 2.22603 2.24534 2.25125 2.25693 2.26468 2.27057 2.27299 2.29181 2.30640 2.31601 2.32098 2.34684 2.36225 2.37056 2.39303 2.40570 2.41329 2.41392 2.42693 2.43443 2.44687 2.46159 2.46485 2.49087 2.49701 2.50948 2.52048 2.53292 2.53806 2.53958 2.54415 2.55729 2.56475 2.57402 2.58057 2.60232 2.60984 2.61253 2.61598 2.62202 2.62779 2.63362 2.65087 2.65337 2.66017 2.66337 2.66996 2.67894 2.70098 2.70727 2.71390 2.71817 2.71877 2.73165 2.73678 2.74554 2.75430 2.75879 2.76027 2.77034 2.77468 2.77593 2.78839 2.79212 2.79278 2.80026 2.80716 2.81574 2.82631 2.83603 2.84463 2.84665 2.85445 2.85999 2.86478 2.86959 2.88591 2.89181 2.90435 2.90879 2.92558 2.93184 2.93886 2.95090 2.95430 2.97230 2.98903 3.00495 3.01708 3.03001 3.03632 3.05266 3.05752 3.06527 3.07991 3.08938 3.09112 3.11024 3.11756 3.13075 3.13557 3.14312 3.16134 3.19251 3.19455 3.20674 3.22458 3.22923 3.23540 3.24584 3.25456 3.26081 3.29561 3.32881 3.34677 3.35992 3.37369 3.37872 3.40952 3.42984 3.43916 3.44823 3.46506 3.50134 3.55386 3.56058 3.58391 3.59357 3.60536 3.60614 3.62260 3.66271 3.67519 3.76942 3.79648 3.79858 3.80265 3.81824 3.82730 3.85153 3.85625 3.86420 3.88669 3.94719 3.99968 4.01628 4.03012 4.04511 4.05044 4.07457 4.08764 4.10362 4.13140 4.14671 4.15017 4.17192 4.20669 4.30821 4.33677 4.36904 4.40510 4.43175 4.58588 4.80306 4.83237 4.85955 5.08241 5.10364 5.11285 5.19515 5.24908 5.41137 5.43641 5.51715 5.65297 5.78725 5.80401 5.90179 9.77347 23.55660 23.63942 23.77384 23.82022 23.86628 23.88987 23.92042 23.92659 23.93512 23.94215 23.94469 23.97449 23.99237 24.02317 24.02565 24.06039 24.09665 24.09945 24.16818 24.18706 24.21531 24.22735 25.82328 26.12237 26.58598 35.59370 49.92162 49.95131 49.98229 50.05566 215.76444 1-A. Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365912 0.164993 -0.081362 -0.008576 -0.357016 -0.385507 0.376354 -0.062903 -0.446758 -0.079910 0.026828 0.329956 -0.151370 -0.445977 -0.261549 -0.548296 1.407965 -0.063534 0.069053 -0.526271 -0.367911 -0.956276 -0.812669 -0.531571 -0.856564 0.808885 -0.214813 -0.252292 0.218610 0.176246 0.150759 0.147810 0.157084 0.157618 0.184636 0.164787 0.160966 0.162949 0.171459 0.195086 0.191763 0.189008 0.179616 0.178573 0.177440 0.181005 0.177837 0.179030 0.177859 0.181040 -0.00000 7.31073297e-02 -1.81412360e-01 2.90024689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1858 -0.4611 0.7372 0.8891 -179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2522 -9.6014 6.8841 2.7174 -9.8435 11.7581 2.2522 -288.2048 15.9242 26.5891 8.3551 -78.2749 -33.4033 -29.9209 19.7167 -17.4949 -21.1700 -17738.1712 -2867.5446 -1503.6181 69.4229 212.4741 -97.5140 58.0211 80.7927 2.5649 -3000.4468 -3082.3605 -767.9125 -48.0082 66.9641 -29.6699 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1667.7878119 3.974E-9 1.119E-5 -0.9422695,-3.9528631,4.8951326,-11.8808943,-2.8922922,-1.9080042 C01 [X(C22H22Cl1N1O4)] 0.1448361 -0.3171205 0.0287496 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Gaussian 16 GINC-BELVIS26 APULGAR Optimization enoxystrobin CONF51 octanol EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2142,2.0459,2.2848;-2.1408,.3774,-2.1475;-4.1805,-2.0035,-1.5818;-.6807,-1.1346,1.4145;-2.2811,-3.1935,-1.7899;-1.0585,.9278,-1.456;-3.6797,.7211,-.2155;-3.2971,-.4288,.5044;-3.3635,.958,-1.6789;-4.4409,1.7025,.4294;-3.6867,-.5445,1.847;-2.4672,-1.5254,-.0702;-4.8349,1.5664,1.7576;-4.4516,.4342,2.4735;-2.9247,-2.3266,-1.2135;-1.2453,-1.828,.4208;3.5703,.7987,-.1633;.0592,.3264,-1.6999;2.4342,.3557,-.9746;1.1818,.8471,-.9274;4.8401,.2563,-.4241;3.4561,1.734,.8819;.2408,-.8276,-2.6449;5.9591,.6313,.3135;4.5625,2.1184,1.6279;5.8064,1.5622,1.3344;-4.7093,-2.6795,-2.7409;.6306,-1.5716,1.83;-4.1239,.4915,-2.3099;-3.3541,2.0327,-1.8851;-4.7229,2.5947,-.1211;-3.3851,-1.4271,2.4002;-5.4259,2.3432,2.2306;-4.7421,.3135,3.5114;-.6674,-2.6482,.0038;2.6593,-.4523,-1.6646;.9301,1.6623,-.2562;4.9554,-.4711,-1.2209;2.4929,2.1655,1.1264;.6521,-1.6896,-2.1137;-.6956,-1.1225,-3.1098;.9548,-.5543,-3.4277;6.9306,.2049,.0969;4.4601,2.8378,2.431;-4.7652,-3.7554,-2.5662;-4.087,-2.4788,-3.6151;-5.7071,-2.2685,-2.8841;1.3138,-1.5982,.9784;.5671,-2.5567,2.3;.977,-.8358,2.5535; Optimization enoxystrobin CONF51 octanol 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 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/CONF51/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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7661 1.3973 1.4323 1.348 1.4422 1.3368 1.4433 1.2239 1.2925 1.4095 1.5158 1.3995 1.4028 1.4904 1.0927 1.0943 1.3921 1.0857 1.3912 1.0844 1.4692 1.3511 1.3933 1.0846 1.0845 1.0866 1.4646 1.4053 1.4072 1.4588 1.5025 1.3462 1.0862 1.0855 1.3917 1.085 1.3887 1.0834 1.0928 1.0862 1.0942 1.39 1.0829 1.3938 1.083 1.0915 1.0917 1.0885 1.0921 1.0933 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.8579 116.6659 116.1478 113.1535 124.3305 118.9699 116.6636 118.7328 123.6768 117.573 115.4994 103.4183 109.2142 110.2166 109.7068 108.4524 121.6755 118.9391 119.3837 121.7151 118.5668 119.7164 121.859 121.8884 116.2479 119.457 120.015 120.5244 119.4419 120.0013 120.5565 122.0768 111.8387 126.0843 122.4047 116.8836 120.7037 118.7768 123.3342 117.8848 113.5435 125.4922 120.9423 126.2879 114.5908 119.12 124.5452 114.6519 120.7609 121.6098 119.4096 118.9804 121.2214 120.2948 118.4821 110.2162 111.9292 109.6979 108.5616 107.4055 108.9109 118.7802 120.6075 120.6123 119.1733 120.455 120.3711 119.409 119.2617 121.3287 110.6204 110.3922 105.3604 109.7902 110.2571 110.3482 110.5665 110.1062 106.0116 110.4639 109.6153 109.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 171.3701 -61.8263 177.683 62.3587 -3.3147 176.8685 62.1826 -59.5408 -178.6736 -179.761 -0.7907 54.9351 -67.4091 173.6661 -176.851 1.446 -178.1431 3.4139 -0.4012 -178.8442 -31.1168 85.6029 -155.0443 151.0938 -92.1864 27.1663 -0.4192 179.1058 177.4942 -2.9808 0.8814 -179.5881 179.4197 -1.0498 -62.1839 117.0029 119.3563 -61.4569 0.7782 -179.9109 -178.7447 0.5662 -0.531 179.6451 179.9439 0.1199 -4.326 175.8661 176.4438 -3.3641 -2.6577 178.4104 176.5722 -2.3596 -0.3001 179.5229 -179.6075 0.2155 -174.4346 5.9808 6.3269 -173.2578 -179.7642 0.3903 -0.484 179.6706 179.6899 0.1712 0.445 -179.0737 177.7083 0.0584 -0.675 -178.325 -121.5835 -0.6574 120.3549 56.5961 177.5223 -61.4655 -176.3571 1.1572 3.2106 -179.2751 0.2332 -179.838 -179.9207 0.0081 -0.1588 -179.874 179.3683 -0.3468 179.7874 0.0709 -0.1414 -179.8579 -179.8241 -0.1072 -0.1087 179.6083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00203 0.00298 0.00375 0.00384 0.00640 0.00820 0.00992 0.01296 0.01459 0.01526 0.01675 0.01723 0.01729 0.01764 0.01778 0.01950 0.02059 0.02142 0.02183 0.02202 0.02223 0.02243 0.02423 0.02467 0.02514 0.02572 0.02664 0.02717 0.02764 0.02851 0.02871 0.02919 0.03577 0.04164 0.04604 0.05421 0.05596 0.05685 0.05802 0.07301 0.08107 0.08222 0.08379 0.08407 0.08438 0.09866 0.10481 0.10856 0.11290 0.11453 0.11781 0.11831 0.11990 0.12063 0.12187 0.12310 0.12586 0.12612 0.12732 0.13515 0.13542 0.13972 0.14383 0.14847 0.15245 0.17197 0.17973 0.18389 0.18450 0.18552 0.18653 0.18785 0.18805 0.18862 0.19221 0.19234 0.19312 0.19373 0.19601 0.19945 0.20058 0.22147 0.22401 0.23151 0.23311 0.24183 0.24300 0.24554 0.25036 0.25170 0.27468 0.27945 0.29176 0.30148 0.31115 0.32749 0.32990 0.33106 0.33236 0.33265 0.33481 0.33612 0.33696 0.33805 0.34115 0.34277 0.34416 0.34532 0.34982 0.35162 0.35304 0.35473 0.35529 0.35553 0.35600 0.35633 0.35739 0.35967 0.36023 0.36109 0.36140 0.36472 0.37197 0.40093 0.40653 0.41130 0.41273 0.42290 0.43430 0.45196 0.45724 0.45762 0.46078 0.46107 0.46401 0.48201 0.49861 0.50270 0.58396 0.59188 0.71169 0.76763 1.00642 Angle between quadratic step and forces= 86.65 degrees. 1 2 3 0.00322284 0.00000838 0.00000000 0.00000775 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.33748 2.64045 2.70667 2.54733 2.72543 2.52624 2.72735 2.31288 2.44241 2.66363 2.86451 2.64462 2.65083 2.81651 2.06489 2.06795 2.63065 2.05170 2.62903 2.04919 2.77634 2.55328 2.63295 2.04956 2.04947 2.05330 2.76765 2.65561 2.65928 2.75677 2.83938 2.54397 2.05253 2.05133 2.62997 2.05036 2.62425 2.04726 2.06515 2.05264 2.06777 2.62664 2.04635 2.63386 2.04658 2.06257 2.06303 2.05705 2.06377 2.06611 2.05705 1.91738 2.03620 2.02716 1.97490 2.16998 2.07642 2.03616 2.07228 2.15857 2.05204 2.01584 1.80499 1.90615 1.92364 1.91475 1.89285 2.12364 2.07588 2.08364 2.12433 2.06938 2.08945 2.12684 2.12735 2.02891 2.08492 2.09466 2.10355 2.08465 2.09442 2.10411 2.13064 1.95195 2.20059 2.13636 2.04000 2.10668 2.07305 2.15259 2.05748 1.98171 2.19025 2.11084 2.20414 1.99999 2.07904 2.17372 2.00105 2.10767 2.12249 2.08409 2.07660 2.11571 2.09954 2.06790 1.92364 1.95353 1.91459 1.89476 1.87458 1.90085 2.07310 2.10500 2.10508 2.07997 2.10234 2.10087 2.08408 2.08151 2.11759 1.93069 1.92671 1.83889 1.91620 1.92435 1.92594 1.92975 1.92172 1.85025 1.92796 1.91315 1.91957 2.99097 -1.07907 3.10115 1.08837 -0.05785 3.08694 1.08529 -1.03918 -3.11844 -3.13742 -0.01380 0.95880 -1.17651 3.03104 -3.08663 0.02524 -3.10918 0.05958 -0.00700 -3.12142 -0.54309 1.49405 -2.70603 2.63708 -1.60896 0.47414 -0.00732 3.12599 3.09786 -0.05202 0.01538 -3.13440 3.13147 -0.01832 -1.08531 2.04209 2.08316 -1.07263 0.01358 -3.14004 -3.11968 0.00988 -0.00927 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2.20062 2.13630 2.04007 2.10668 2.07304 2.15258 2.05749 1.98172 2.19033 2.11077 2.20412 1.99996 2.07908 2.17378 2.00104 2.10765 2.12249 2.08408 2.07661 2.11571 2.09954 2.06791 1.92373 1.95363 1.91444 1.89492 1.87445 1.90077 2.07307 2.10499 2.10512 2.07995 2.10233 2.10090 2.08406 2.08148 2.11763 1.93068 1.92671 1.83889 1.91624 1.92431 1.92594 1.92976 1.92176 1.85025 1.92794 1.91313 1.91956 2.99008 -1.07927 3.10089 1.08817 -0.05811 3.08668 1.08591 -1.03861 -3.11787 -3.13741 -0.01391 0.96004 -1.17528 3.03227 -3.08768 0.02487 -3.10920 0.05944 -0.00698 -3.12152 -0.54356 1.49362 -2.70651 2.63658 -1.60943 0.47363 -0.00728 3.12601 3.09793 -0.05197 0.01531 -3.13448 3.13151 -0.01828 -1.08527 2.04198 2.08308 -1.07286 0.01353 -3.14007 -3.11972 0.00987 -0.00921 3.13545 3.14067 0.00214 -0.07566 3.06929 3.07952 -0.05872 -0.04643 3.11392 3.08157 -0.04125 -0.00523 3.13328 -3.13476 0.00375 -3.04459 0.10412 0.11020 -3.02428 -3.13757 0.00671 -0.00845 3.13583 3.13629 0.00307 0.00778 -3.12544 3.10325 0.00213 -0.01077 -3.11189 -2.13138 -0.02048 2.09144 0.97916 3.09006 -1.08121 -3.07857 0.02021 0.05562 -3.12879 0.00405 -3.13878 -3.14022 0.00013 -0.00277 -3.13941 3.13060 -0.00604 3.13794 0.00127 -0.00241 -3.13908 -3.13857 -0.00190 -0.00192 3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.019080 0.003222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.973462e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2683.1801817686 50 50 50 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 -0.0585213312 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.485501 0.000000 12.695977 3.185776 0.000000 8.555846 4.135930 4.688439 0.000000 11.585104 3.591572 2.251080 4.131386 0.000000 9.147805 1.397268 4.284288 3.554752 4.311776 0.000000 11.255425 2.493713 3.088802 3.885176 4.445084 2.907268 0.000000 10.944503 3.003185 2.758991 2.858703 3.733563 3.270279 1.409534 0.000000 11.348259 1.432306 3.073694 4.598479 4.291782 2.315925 1.515832 2.587371 0.000000 11.806855 3.699503 4.224578 4.812320 5.793183 3.949103 1.399475 2.419954 2.481978 0.000000 11.213008 4.381211 3.758822 3.093734 4.713754 4.470416 2.419822 1.402760 3.846302 2.761731 0.000000 10.584429 2.835957 2.334302 2.355549 2.403038 3.150140 2.556954 1.490434 3.091781 3.816330 2.474798 0.000000 12.070183 4.890952 4.931952 4.966956 6.462492 4.999647 2.437709 2.813605 3.787508 1.392080 2.404656 4.301889 0.000000 11.778142 5.166818 4.739305 4.219277 6.003974 5.215141 2.812271 2.440304 4.324470 2.405580 1.391223 3.774657 1.393297 0.000000 11.582502 2.966217 1.347989 3.655543 1.223921 3.759314 3.294583 2.586786 3.346323 4.607776 3.622576 1.469175 5.256635 4.852579 0.000000 9.489240 3.501710 3.557580 1.336831 2.797204 3.339457 3.581751 2.484875 4.081378 4.761940 3.105079 1.351140 5.118039 4.428465 2.395801 0.000000 4.563671 6.060609 8.362924 4.929225 7.267815 4.807655 7.250565 7.008064 7.099271 8.083715 7.649057 6.469999 8.655975 8.451942 7.283846 5.516369 0.000000 8.368340 2.245661 4.839123 3.518693 4.227811 1.292467 4.042079 4.085777 3.480544 5.165098 5.231626 3.530967 6.119165 6.146197 4.022201 3.292471 3.861594 0.000000 6.027321 4.723047 7.049044 4.198947 5.957814 3.571875 6.171672 5.970807 5.871315 7.145050 6.799741 5.327328 7.859422 7.701258 5.997463 4.500516 1.464578 2.483488 0.000000 6.938705 3.570560 6.108050 3.588922 5.390904 2.303242 4.914939 4.872183 4.608325 5.846949 5.773678 4.436081 6.627748 6.593273 5.197814 3.855483 2.508201 1.458822 1.346212 0.000000 4.022079 7.191567 9.371163 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6.734100 7.298323 1.093340 7.248959 7.345265 7.770591 4.111636 7.741363 6.155709 2.608626 4.952115 4.946318 6.000313 5.233071 4.498899 5.737327 6.080023 7.278361 6.653783 7.317787 7.526951 8.143880 1.795266 0.000000 6.875999 5.769938 6.712989 2.033367 5.919378 4.830140 5.637046 4.757382 6.322304 6.348847 4.725870 4.384275 6.338926 5.575727 5.624632 3.236024 4.096023 4.503840 3.998824 3.871809 4.998275 3.942590 5.250292 5.656067 4.737061 5.528073 7.985226 1.088542 7.171725 6.832865 7.170123 4.404666 7.155904 5.911564 3.534152 4.557347 3.759981 5.496080 3.652718 4.755807 5.912077 5.987920 6.524058 5.063792 8.228532 8.148359 8.734839 1.782067 1.787113 0.000000 C22H22ClNO4 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 0 377.6926999999997 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0.3211373 0.0707881 0.0659788 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.84D-07 NBFU= 751 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= 765 757 760 764 765 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78781191930 -1667.78781192 1 1.661619521905e+03 -9.276132282956e+03 3.263601550289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 15573 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.08D+02 1.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 9.28D+01 1.40D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.18D+00 1.18D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 5.68D-03 6.20D-03. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.53D-05 2.22D-04. 136 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.17D-08 1.19D-05. 62 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.74D-11 3.84D-07. 4 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.93D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 952 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 591.367 -4.825 418.016 88.255 -17.317 326.049 615.134 -10.143 470.810 103.833 -23.970 375.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT208297.500S Sun May 1 18:18:28 2022 -101.55955 -19.17242 -19.16984 -19.16851 -19.10912 -14.36117 -10.30519 -10.24557 -10.24301 -10.22276 -10.22129 -10.22029 -10.21652 -10.19676 -10.19086 -10.19034 -10.18996 -10.18731 -10.18722 -10.18705 -10.18567 -10.18301 -10.18144 -10.17398 -10.17382 -10.17325 -10.17233 -10.16512 -9.47411 -7.23852 -7.22908 -7.22869 -1.10835 -1.09449 -1.08609 -1.01786 -0.89936 -0.89370 -0.86654 -0.85149 -0.81431 -0.79792 -0.76872 -0.76527 -0.74449 -0.74157 -0.73760 -0.71555 -0.69838 -0.68006 -0.63825 -0.62673 -0.61957 -0.60094 -0.59846 -0.58071 -0.55736 -0.54678 -0.53136 -0.52405 -0.51399 -0.50385 -0.49602 -0.49150 -0.48460 -0.47989 -0.47701 -0.47268 -0.47025 -0.46539 -0.45215 -0.44679 -0.43892 -0.43512 -0.43321 -0.42465 -0.42135 -0.41743 -0.41087 -0.40699 -0.40494 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Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365912 0.164993 -0.081362 -0.008576 -0.357016 -0.385507 0.376354 -0.062903 -0.446758 -0.079910 0.026828 0.329956 -0.151370 -0.445977 -0.261549 -0.548296 1.407965 -0.063534 0.069053 -0.526271 -0.367911 -0.956277 -0.812669 -0.531571 -0.856564 0.808885 -0.214813 -0.252292 0.218610 0.176246 0.150759 0.147810 0.157084 0.157618 0.184636 0.164787 0.160966 0.162949 0.171459 0.195086 0.191763 0.189008 0.179616 0.178573 0.177440 0.181005 0.177837 0.179030 0.177859 0.181040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.365912 0.164993 -0.081362 -0.008576 -0.357016 -0.385507 0.376354 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Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 377.6926999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction enoxystrobin CONF51 octanol 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 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 784 A 756 A 756 1201 784 105 105 2683.1801817686 50 50 50 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 -0.0585213312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.485501 0.000000 12.695977 3.185776 0.000000 8.555846 4.135930 4.688439 0.000000 11.585104 3.591572 2.251080 4.131386 0.000000 9.147805 1.397268 4.284288 3.554752 4.311776 0.000000 11.255425 2.493713 3.088802 3.885176 4.445084 2.907268 0.000000 10.944503 3.003185 2.758991 2.858703 3.733563 3.270279 1.409534 0.000000 11.348259 1.432306 3.073694 4.598479 4.291782 2.315925 1.515832 2.587371 0.000000 11.806855 3.699503 4.224578 4.812320 5.793183 3.949103 1.399475 2.419954 2.481978 0.000000 11.213008 4.381211 3.758822 3.093734 4.713754 4.470416 2.419822 1.402760 3.846302 2.761731 0.000000 10.584429 2.835957 2.334302 2.355549 2.403038 3.150140 2.556954 1.490434 3.091781 3.816330 2.474798 0.000000 12.070183 4.890952 4.931952 4.966956 6.462492 4.999647 2.437709 2.813605 3.787508 1.392080 2.404656 4.301889 0.000000 11.778142 5.166818 4.739305 4.219277 6.003974 5.215141 2.812271 2.440304 4.324470 2.405580 1.391223 3.774657 1.393297 0.000000 11.582502 2.966217 1.347989 3.655543 1.223921 3.759314 3.294583 2.586786 3.346323 4.607776 3.622576 1.469175 5.256635 4.852579 0.000000 9.489240 3.501710 3.557580 1.336831 2.797204 3.339457 3.581751 2.484875 4.081378 4.761940 3.105079 1.351140 5.118039 4.428465 2.395801 0.000000 4.563671 6.060609 8.362924 4.929225 7.267815 4.807655 7.250565 7.008064 7.099271 8.083715 7.649057 6.469999 8.655975 8.451942 7.283846 5.516369 0.000000 8.368340 2.245661 4.839123 3.518693 4.227811 1.292467 4.042079 4.085777 3.480544 5.165098 5.231626 3.530967 6.119165 6.146197 4.022201 3.292471 3.861594 0.000000 6.027321 4.723047 7.049044 4.198947 5.957814 3.571875 6.171672 5.970807 5.871315 7.145050 6.799741 5.327328 7.859422 7.701258 5.997463 4.500516 1.464578 2.483488 0.000000 6.938705 3.570560 6.108050 3.588922 5.390904 2.303242 4.914939 4.872183 4.608325 5.846949 5.773678 4.436081 6.627748 6.593273 5.197814 3.855483 2.508201 1.458822 1.346212 0.000000 4.022079 7.191567 9.371163 5.982838 8.029800 6.025788 8.535063 8.218637 8.328674 9.431720 8.860327 7.529731 10.004138 9.734675 8.221115 6.487748 1.405287 4.948748 2.470102 3.739793 0.000000 4.023533 6.507156 8.851917 5.062157 8.020838 5.147607 7.290420 7.101130 7.325787 7.910000 7.559243 6.827576 8.338808 8.170328 7.848165 5.916417 1.407228 4.492910 2.527924 3.038537 2.409339 0.000000 9.010381 2.715104 4.696913 4.173963 3.562094 2.486577 4.865243 4.753267 4.136733 6.145804 5.973428 3.801249 7.132756 7.057508 3.783660 3.550745 4.459623 1.502533 3.000194 2.576788 5.221146 5.416464 0.000000 2.731665 8.469349 10.646407 6.958235 9.324909 7.243362 9.653720 9.318653 9.538736 10.455621 9.837402 8.706386 10.930221 10.634203 9.486976 7.613371 2.441698 6.241468 3.762981 4.940573 1.391723 2.793521 6.601480 0.000000 2.732807 7.887935 10.184924 6.174022 9.313012 6.521087 8.560680 8.338122 8.666244 9.092342 8.671112 8.098014 9.414515 9.209004 9.159145 7.124766 2.436117 5.879273 3.796006 4.424393 2.784848 1.388691 6.753728 2.426764 0.000000 1.766118 8.757019 10.998017 7.025750 9.888621 7.437475 9.648611 9.355562 9.671199 10.288097 9.737505 8.941951 10.649690 10.382480 9.891731 7.877495 2.797561 6.615486 4.261286 5.197510 2.394064 2.399593 7.247172 1.389957 1.393780 0.000000 13.775215 4.036560 1.442234 5.990281 2.658009 5.290681 4.359015 4.194193 4.021218 5.415193 5.162551 3.673078 6.187063 6.078716 2.375310 4.766568 9.343032 5.732098 7.960011 7.101420 10.255609 9.963780 5.286038 11.580385 11.316905 12.049033 0.000000 7.525772 5.224887 5.913816 1.443250 4.920535 4.460700 5.293278 4.299988 5.887621 6.196819 4.437768 3.634405 6.302660 5.501419 4.740568 2.360211 4.269970 4.048281 3.851351 3.709030 5.112941 4.450741 4.552996 5.961979 5.395980 6.070835 7.115785 0.000000 12.332079 1.992951 2.599664 5.326440 4.152784 3.211834 2.153250 3.074175 1.092692 3.011823 4.306272 3.439325 4.266851 4.794957 3.252929 4.595962 7.993881 4.230527 6.694032 5.494343 9.163253 8.317920 4.571942 10.419616 9.675077 10.631917 3.253188 6.633227 0.000000 11.361230 2.068978 4.131090 5.297767 5.336095 2.583503 2.148016 3.431004 1.094310 2.578239 4.547637 4.091566 3.959784 4.770449 4.431569 4.966816 7.241141 3.820509 6.094727 4.785066 8.510912 7.356929 4.656374 9.671257 8.661504 9.721155 4.977288 6.532245 1.774383 0.000000 12.189503 3.960965 4.855038 5.710109 6.500079 4.241223 2.146564 3.400852 2.636937 1.085711 3.847332 4.697484 2.144716 3.387273 5.352217 5.652234 8.485489 5.523217 7.547528 6.210391 9.849431 8.285082 6.536031 10.869590 9.460693 10.679407 5.889003 7.058632 3.094069 2.302403 0.000000 11.154406 5.048305 4.101312 2.893267 4.679272 5.082192 3.397506 2.144382 4.725279 3.846099 1.084382 2.637175 3.387568 2.146405 3.752326 2.942335 7.739644 5.634538 6.959272 6.091051 8.858030 7.687626 6.241721 9.793101 8.736783 9.723945 5.454554 4.058540 5.139199 5.507683 4.931678 0.000000 12.643717 5.815719 5.914273 5.939521 7.530536 5.887943 3.415211 3.898131 4.632077 2.150515 3.392776 5.386401 1.084582 2.156995 6.318597 6.176679 9.436432 7.042848 8.718003 7.474740 10.807101 9.004414 8.120037 11.671440 10.009086 11.294974 7.103216 7.222641 5.073445 4.618149 2.467355 4.290519 0.000000 12.143299 6.228438 5.623577 4.794719 6.816142 6.214620 3.896754 3.417816 5.408842 3.393868 2.149560 4.624351 2.157294 1.084534 5.709506 5.134756 9.101314 7.085905 8.463161 7.421583 10.359098 8.725972 8.001968 11.173301 9.663388 10.842926 6.931820 5.936890 5.856753 5.831333 4.289459 2.471051 2.495527 0.000000 9.452927 3.994197 3.907885 2.069141 2.473546 3.882282 4.524837 3.477313 4.806830 5.774848 4.115676 2.122592 6.181184 5.469981 2.584695 1.086558 5.465042 3.504089 4.427288 4.062513 6.241168 6.080978 3.339919 7.400129 7.260198 7.836346 4.885798 2.485745 5.211345 5.718156 6.629554 3.823567 7.246780 6.138292 0.000000 6.525765 4.895219 7.013985 4.593637 5.651281 3.971225 6.607549 6.339047 6.185761 7.709780 7.253315 5.474912 8.482324 8.274911 5.907381 4.635434 2.156072 2.714465 1.086150 2.101221 2.607071 3.449550 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5.425608 4.355140 6.083848 6.130642 3.245892 5.569879 10.142934 6.433141 8.764316 7.809738 11.120680 10.684881 6.124598 12.439184 12.044410 12.846394 1.088544 7.929322 3.233219 5.003499 5.679256 5.832929 6.892521 6.964257 5.820850 8.647658 8.149218 10.940059 10.148113 6.431751 5.145831 6.900328 13.217984 12.557699 1.788560 1.789751 0.000000 7.056982 5.060503 6.075047 2.093574 4.809512 4.234984 5.633781 4.780441 5.955913 6.656732 5.183562 3.924377 6.959046 6.293295 4.826999 2.629232 3.484230 3.528627 2.981128 3.103062 4.223865 3.962599 3.856591 5.195329 4.978845 5.504378 7.160994 1.092098 6.689398 6.570560 7.431750 4.912271 7.907317 6.837022 2.444919 3.179388 3.507485 4.400946 3.946826 3.163442 4.580062 4.542292 5.964610 5.629111 7.360174 7.144538 8.041199 0.000000 8.085090 5.976769 6.157406 2.088839 5.024389 5.375127 5.925063 4.762761 6.605638 6.835107 4.727383 3.985959 6.817248 5.844829 4.958857 2.710557 5.132755 4.956715 4.763517 4.730725 5.795914 5.363520 5.248633 6.571402 6.186389 6.734100 7.298323 1.093340 7.248959 7.345265 7.770591 4.111636 7.741363 6.155709 2.608626 4.952115 4.946318 6.000313 5.233071 4.498899 5.737327 6.080023 7.278361 6.653783 7.317787 7.526951 8.143880 1.795266 0.000000 6.875999 5.769938 6.712989 2.033367 5.919378 4.830140 5.637046 4.757382 6.322304 6.348847 4.725870 4.384275 6.338926 5.575727 5.624632 3.236024 4.096023 4.503840 3.998824 3.871809 4.998275 3.942590 5.250292 5.656067 4.737061 5.528073 7.985226 1.088542 7.171725 6.832865 7.170123 4.404666 7.155904 5.911564 3.534152 4.557347 3.759981 5.496080 3.652718 4.755807 5.912077 5.987920 6.524058 5.063792 8.228532 8.148359 8.734839 1.782067 1.787113 0.000000 C22H22ClNO4 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8406,.9533,.2448;-2.2925,-.9411,-1.6728;-4.6761,-1.1647,.429;-.5893,.7538,1.6936;-3.1598,-2.472,1.4583;-1.0082,-.3914,-1.6455;-3.3416,1.2214,-1.0084;-3.1021,1.1006,.3754;-3.2496,.0745,-1.9952;-3.7353,2.4622,-1.5223;-3.2591,2.233,1.1884;-2.6556,-.1619,1.0297;-3.9037,3.5735,-.7011;-3.6603,3.4584,.666;-3.4788,-1.3785,1.0104;-1.4642,-.2565,1.66;3.6301,-.6792,-.4137;-.1157,-1.2075,-1.1892;2.2967,-1.2552,-.6013;1.2152,-.6187,-1.0886;4.6784,-1.5198,-.0024;3.9181,.6843,-.6095;-.3698,-2.6221,-.7513;5.967,-1.034,.1984;5.1983,1.1851,-.4128;6.2127,.318,-.0107;-5.5425,-2.3094,.2916;.6441,.5037,2.4001;-4.1959,-.4707,-2.0298;-3.0378,.4645,-2.9955;-3.9054,2.5583,-2.5903;-3.0676,2.1386,2.2515;-4.2111,4.522,-1.1279;-3.7784,4.3146,1.321;-1.1689,-1.1788,2.1527;2.2075,-2.2954,-.3019;1.2772,.4174,-1.4067;4.4828,-2.5744,.1612;3.1358,1.3701,-.912;-.0726,-2.7536,.2921;-1.4164,-2.8955,-.8497;.2341,-3.3085,-1.3526;6.7634,-1.697,.513;5.4056,2.2371,-.5651;-5.8049,-2.7128,1.2712;-5.0592,-3.0824,-.3091;-6.4324,-1.9385,-.2139;1.1391,-.3859,2.0048;.448,.3886,3.4695;1.2707,1.3772,2.2287; 0.3211373 0.0707881 0.0659788 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.84D-07 NBFU= 751 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= 765 758 760 764 765 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78781191947 -1667.78781191961 -0.000000000145 -1667.78781192 2 1.661619521256e+03 -9.276132284280e+03 3.263601552262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT2339.200S Sun May 1 18:20:59 2022 -101.55955 -19.17242 -19.16984 -19.16851 -19.10912 -14.36117 -10.30519 -10.24557 -10.24301 -10.22276 -10.22129 -10.22029 -10.21652 -10.19676 -10.19086 -10.19034 -10.18996 -10.18731 -10.18722 -10.18705 -10.18567 -10.18301 -10.18144 -10.17398 -10.17382 -10.17325 -10.17233 -10.16512 -9.47411 -7.23852 -7.22908 -7.22869 -1.10835 -1.09449 -1.08609 -1.01786 -0.89936 -0.89370 -0.86654 -0.85149 -0.81431 -0.79792 -0.76872 -0.76527 -0.74449 -0.74157 -0.73760 -0.71555 -0.69838 -0.68006 -0.63825 -0.62673 -0.61957 -0.60094 -0.59846 -0.58071 -0.55736 -0.54678 -0.53136 -0.52405 -0.51399 -0.50385 -0.49602 -0.49150 -0.48460 -0.47989 -0.47701 -0.47268 -0.47025 -0.46539 -0.45215 -0.44679 -0.43892 -0.43512 -0.43321 -0.42465 -0.42135 -0.41743 -0.41087 -0.40699 -0.40494 -0.39884 -0.38469 -0.37935 -0.37594 -0.36673 -0.36535 -0.36187 -0.35890 -0.35591 -0.35522 -0.35337 -0.34503 -0.34054 -0.32254 -0.31077 -0.30971 -0.29359 -0.28547 -0.27260 -0.27066 -0.26168 -0.25038 -0.23238 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0.31474 0.31795 0.31901 0.32261 0.32696 0.33249 0.33704 0.33780 0.33977 0.34359 0.34418 0.34766 0.35178 0.35587 0.35898 0.36544 0.36637 0.37265 0.37460 0.37803 0.38369 0.38916 0.39393 0.39712 0.39875 0.40597 0.40661 0.41543 0.41929 0.42522 0.43178 0.44753 0.44997 0.45355 0.45620 0.45690 0.46015 0.46292 0.46713 0.47646 0.47986 0.48766 0.49288 0.49914 0.50664 0.50923 0.51281 0.51499 0.52773 0.52937 0.53403 0.54107 0.54814 0.55098 0.55370 0.55577 0.56114 0.56236 0.56667 0.56999 0.57531 0.57901 0.57948 0.58368 0.58586 0.59101 0.59652 0.60366 0.61092 0.61322 0.61839 0.62129 0.62805 0.63511 0.64291 0.64596 0.65044 0.65462 0.65768 0.66119 0.66561 0.66744 0.67203 0.67380 0.68454 0.68526 0.68754 0.69289 0.69688 0.69860 0.70524 0.71053 0.71434 0.71885 0.72227 0.72275 0.72568 0.73091 0.73308 0.74226 0.74561 0.74709 0.75248 0.75559 0.75703 0.76144 0.77198 0.77429 0.77894 0.78120 0.78507 0.79213 0.79671 0.80026 0.81045 0.81795 0.82238 0.82970 0.83360 0.84027 0.84112 0.84502 0.84814 0.85225 0.85855 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1.74696 1.75037 1.75756 1.76137 1.76577 1.77511 1.78191 1.78771 1.79223 1.79843 1.80822 1.81863 1.83250 1.83830 1.84751 1.85371 1.86241 1.86333 1.86844 1.87833 1.89310 1.89641 1.90893 1.91342 1.91465 1.91676 1.92318 1.93125 1.93957 1.94546 1.95381 1.96015 1.96522 1.97067 1.97765 1.98590 1.99073 1.99377 2.00409 2.01147 2.02749 2.04069 2.05119 2.05544 2.05577 2.06297 2.07419 2.07566 2.08498 2.09916 2.10076 2.11318 2.12246 2.14043 2.14570 2.15059 2.15760 2.17017 2.17911 2.18455 2.20300 2.21112 2.21878 2.22603 2.24534 2.25125 2.25693 2.26468 2.27057 2.27299 2.29181 2.30640 2.31601 2.32098 2.34684 2.36225 2.37056 2.39303 2.40570 2.41329 2.41392 2.42693 2.43443 2.44687 2.46159 2.46485 2.49087 2.49701 2.50948 2.52048 2.53292 2.53806 2.53958 2.54415 2.55729 2.56475 2.57402 2.58057 2.60232 2.60984 2.61253 2.61598 2.62202 2.62779 2.63362 2.65087 2.65337 2.66017 2.66337 2.66996 2.67894 2.70098 2.70727 2.71390 2.71817 2.71877 2.73165 2.73678 2.74554 2.75430 2.75879 2.76027 2.77034 2.77468 2.77593 2.78839 2.79212 2.79278 2.80026 2.80716 2.81574 2.82631 2.83603 2.84463 2.84665 2.85445 2.85999 2.86478 2.86959 2.88591 2.89181 2.90435 2.90879 2.92558 2.93184 2.93886 2.95090 2.95430 2.97230 2.98903 3.00495 3.01708 3.03001 3.03632 3.05266 3.05752 3.06527 3.07991 3.08938 3.09112 3.11024 3.11756 3.13075 3.13557 3.14312 3.16134 3.19251 3.19455 3.20674 3.22458 3.22923 3.23540 3.24584 3.25456 3.26081 3.29561 3.32881 3.34677 3.35992 3.37369 3.37872 3.40952 3.42984 3.43916 3.44823 3.46506 3.50134 3.55386 3.56058 3.58391 3.59357 3.60536 3.60614 3.62260 3.66271 3.67519 3.76942 3.79648 3.79858 3.80265 3.81824 3.82730 3.85153 3.85625 3.86420 3.88669 3.94719 3.99968 4.01628 4.03012 4.04511 4.05044 4.07457 4.08764 4.10362 4.13140 4.14671 4.15017 4.17192 4.20669 4.30821 4.33677 4.36904 4.40510 4.43175 4.58588 4.80306 4.83237 4.85955 5.08241 5.10364 5.11285 5.19515 5.24908 5.41137 5.43641 5.51715 5.65297 5.78725 5.80401 5.90179 9.77347 23.55660 23.63942 23.77384 23.82022 23.86628 23.88987 23.92042 23.92659 23.93512 23.94215 23.94469 23.97449 23.99237 24.02317 24.02565 24.06039 24.09665 24.09945 24.16818 24.18706 24.21531 24.22735 25.82328 26.12237 26.58598 35.59370 49.92162 49.95131 49.98229 50.05566 215.76444 1-A. Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365912 0.164993 -0.081362 -0.008576 -0.357016 -0.385507 0.376354 -0.062903 -0.446758 -0.079910 0.026828 0.329956 -0.151370 -0.445977 -0.261549 -0.548296 1.407965 -0.063534 0.069053 -0.526271 -0.367911 -0.956276 -0.812669 -0.531571 -0.856564 0.808885 -0.214813 -0.252292 0.218610 0.176246 0.150759 0.147810 0.157084 0.157618 0.184636 0.164787 0.160966 0.162949 0.171459 0.195086 0.191763 0.189008 0.179616 0.178573 0.177440 0.181005 0.177837 0.179030 0.177859 0.181040 -0.00000 0.1858 -0.4611 0.7372 0.8891 -179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2522 -9.6014 6.8841 2.7174 -9.8435 11.7581 2.2522 -288.2048 15.9242 26.5891 8.3551 -78.2749 -33.4033 -29.9209 19.7167 -17.4949 -21.1700 -17738.1710 -2867.5446 -1503.6181 69.4229 212.4741 -97.5141 58.0211 80.7927 2.5649 -3000.4468 -3082.3605 -767.9125 -48.0082 66.9641 -29.6699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 APULGAR 2022-05-01T00:00:00.000 0 Wavefunction enoxystrobin CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7878119 RMSD=3.436e-09 Dipole=0.1448358,-0.3171204,0.0287495 Quadrupole=-0.9422685,-3.9528641,4.8951327,-11.8808937,-2.8922907,-1.9080047 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2142345908 2.04588788 2.2847510809 0 -2.1408448377 0.3774458358 -2.1474631759 0 -4.18050852 -2.0035074665 -1.5817781156 0 -0.6806766653 -1.1346037343 1.4144931272 0 -2.2810591251 -3.1935281972 -1.7898723942 0 -1.0585361826 0.9278066598 -1.4560371807 0 -3.6797118399 0.7210519811 -0.2155144702 0 -3.2971027523 -0.4288099206 0.5043553727 0 -3.3635112095 0.9580242533 -1.6789379772 0 -4.4408821741 1.7024655432 0.4294480766 0 -3.6866664121 -0.5445278268 1.8469589822 0 -2.4672003018 -1.5254350939 -0.0701606855 0 -4.834896894 1.5663873063 1.7576503222 0 -4.4515860578 0.4341712833 2.4734961022 0 -2.9246851209 -2.3265942339 -1.2135443684 0 -1.2453207545 -1.828027545 0.4207844295 0 3.5702500835 0.7986564835 -0.1632863089 0 0.0591704023 0.3263608333 -1.6998944665 0 2.4341989433 0.3557215663 -0.9745726896 0 1.1817654203 0.8471190808 -0.9273961123 0 4.8401330456 0.2562610829 -0.4241232857 0 3.4561038729 1.7339895545 0.8818997399 0 0.2408035307 -0.8275892575 -2.6448885545 0 5.9590824337 0.6313396041 0.3135489698 0 4.5625270548 2.1183664473 1.6279193981 0 5.8063785553 1.5622195407 1.3343937869 0 -4.7093006283 -2.6794675233 -2.7408711771 0 0.6305874305 -1.5715698884 1.8299667052 0 -4.1238892842 0.4914623542 -2.3099071016 0 -3.3540980857 2.0326963908 -1.8851066703 0 -4.7228730736 2.5947226271 -0.1211219548 0 -3.3851004728 -1.4270877369 2.4001591541 0 -5.4258705858 2.3431964995 2.2305518694 0 -4.7421021277 0.3135349469 3.5114078712 0 -0.6674067737 -2.6482318567 0.0037848679 0 2.6593032002 -0.4523441002 -1.6645584871 0 0.9301311974 1.6623243658 -0.2562296403 0 4.9553897411 -0.471125237 -1.2209046398 0 2.4929205322 2.1654790899 1.1263737395 0 0.6520775583 -1.689559811 -2.1137198126 0 -0.6955610946 -1.1224638181 -3.1097774069 0 0.9548080448 -0.5543439846 -3.4277344588 0 6.9306038535 0.2048973394 0.0969187817 0 4.4601169057 2.8377537827 2.4309667538 0 -4.7652331555 -3.7554061988 -2.5661703653 0 -4.0869985559 -2.4788094949 -3.6151152747 0 -5.7070669992 -2.2685276356 -2.8841112425 0 1.3138031866 -1.5981916833 0.9783886657 0 0.5670596388 -2.5566679098 2.3000073435 0 0.9769998924 -0.8357817927 2.5535264949 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2142,2.0459,2.2848;-2.1408,.3774,-2.1475;-4.1805,-2.0035,-1.5818;-.6807,-1.1346,1.4145;-2.2811,-3.1935,-1.7899;-1.0585,.9278,-1.456;-3.6797,.7211,-.2155;-3.2971,-.4288,.5044;-3.3635,.958,-1.6789;-4.4409,1.7025,.4294;-3.6867,-.5445,1.847;-2.4672,-1.5254,-.0702;-4.8349,1.5664,1.7576;-4.4516,.4342,2.4735;-2.9247,-2.3266,-1.2135;-1.2453,-1.828,.4208;3.5703,.7987,-.1633;.0592,.3264,-1.6999;2.4342,.3557,-.9746;1.1818,.8471,-.9274;4.8401,.2563,-.4241;3.4561,1.734,.8819;.2408,-.8276,-2.6449;5.9591,.6313,.3135;4.5625,2.1184,1.6279;5.8064,1.5622,1.3344;-4.7093,-2.6795,-2.7409;.6306,-1.5716,1.83;-4.1239,.4915,-2.3099;-3.3541,2.0327,-1.8851;-4.7229,2.5947,-.1211;-3.3851,-1.4271,2.4002;-5.4259,2.3432,2.2306;-4.7421,.3135,3.5114;-.6674,-2.6482,.0038;2.6593,-.4523,-1.6646;.9301,1.6623,-.2562;4.9554,-.4711,-1.2209;2.4929,2.1655,1.1264;.6521,-1.6896,-2.1137;-.6956,-1.1225,-3.1098;.9548,-.5543,-3.4277;6.9306,.2049,.0969;4.4601,2.8378,2.431;-4.7652,-3.7554,-2.5662;-4.087,-2.4788,-3.6151;-5.7071,-2.2685,-2.8841;1.3138,-1.5982,.9784;.5671,-2.5567,2.3;.977,-.8358,2.5535; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 enoxystrobin CONF51 octanol 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 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 784 A 756 A 756 1201 784 105 105 2683.1801817686 50 50 50 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 -0.0585213312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.485501 0.000000 12.695977 3.185776 0.000000 8.555846 4.135930 4.688439 0.000000 11.585104 3.591572 2.251080 4.131386 0.000000 9.147805 1.397268 4.284288 3.554752 4.311776 0.000000 11.255425 2.493713 3.088802 3.885176 4.445084 2.907268 0.000000 10.944503 3.003185 2.758991 2.858703 3.733563 3.270279 1.409534 0.000000 11.348259 1.432306 3.073694 4.598479 4.291782 2.315925 1.515832 2.587371 0.000000 11.806855 3.699503 4.224578 4.812320 5.793183 3.949103 1.399475 2.419954 2.481978 0.000000 11.213008 4.381211 3.758822 3.093734 4.713754 4.470416 2.419822 1.402760 3.846302 2.761731 0.000000 10.584429 2.835957 2.334302 2.355549 2.403038 3.150140 2.556954 1.490434 3.091781 3.816330 2.474798 0.000000 12.070183 4.890952 4.931952 4.966956 6.462492 4.999647 2.437709 2.813605 3.787508 1.392080 2.404656 4.301889 0.000000 11.778142 5.166818 4.739305 4.219277 6.003974 5.215141 2.812271 2.440304 4.324470 2.405580 1.391223 3.774657 1.393297 0.000000 11.582502 2.966217 1.347989 3.655543 1.223921 3.759314 3.294583 2.586786 3.346323 4.607776 3.622576 1.469175 5.256635 4.852579 0.000000 9.489240 3.501710 3.557580 1.336831 2.797204 3.339457 3.581751 2.484875 4.081378 4.761940 3.105079 1.351140 5.118039 4.428465 2.395801 0.000000 4.563671 6.060609 8.362924 4.929225 7.267815 4.807655 7.250565 7.008064 7.099271 8.083715 7.649057 6.469999 8.655975 8.451942 7.283846 5.516369 0.000000 8.368340 2.245661 4.839123 3.518693 4.227811 1.292467 4.042079 4.085777 3.480544 5.165098 5.231626 3.530967 6.119165 6.146197 4.022201 3.292471 3.861594 0.000000 6.027321 4.723047 7.049044 4.198947 5.957814 3.571875 6.171672 5.970807 5.871315 7.145050 6.799741 5.327328 7.859422 7.701258 5.997463 4.500516 1.464578 2.483488 0.000000 6.938705 3.570560 6.108050 3.588922 5.390904 2.303242 4.914939 4.872183 4.608325 5.846949 5.773678 4.436081 6.627748 6.593273 5.197814 3.855483 2.508201 1.458822 1.346212 0.000000 4.022079 7.191567 9.371163 5.982838 8.029800 6.025788 8.535063 8.218637 8.328674 9.431720 8.860327 7.529731 10.004138 9.734675 8.221115 6.487748 1.405287 4.948748 2.470102 3.739793 0.000000 4.023533 6.507156 8.851917 5.062157 8.020838 5.147607 7.290420 7.101130 7.325787 7.910000 7.559243 6.827576 8.338808 8.170328 7.848165 5.916417 1.407228 4.492910 2.527924 3.038537 2.409339 0.000000 9.010381 2.715104 4.696913 4.173963 3.562094 2.486577 4.865243 4.753267 4.136733 6.145804 5.973428 3.801249 7.132756 7.057508 3.783660 3.550745 4.459623 1.502533 3.000194 2.576788 5.221146 5.416464 0.000000 2.731665 8.469349 10.646407 6.958235 9.324909 7.243362 9.653720 9.318653 9.538736 10.455621 9.837402 8.706386 10.930221 10.634203 9.486976 7.613371 2.441698 6.241468 3.762981 4.940573 1.391723 2.793521 6.601480 0.000000 2.732807 7.887935 10.184924 6.174022 9.313012 6.521087 8.560680 8.338122 8.666244 9.092342 8.671112 8.098014 9.414515 9.209004 9.159145 7.124766 2.436117 5.879273 3.796006 4.424393 2.784848 1.388691 6.753728 2.426764 0.000000 1.766118 8.757019 10.998017 7.025750 9.888621 7.437475 9.648611 9.355562 9.671199 10.288097 9.737505 8.941951 10.649690 10.382480 9.891731 7.877495 2.797561 6.615486 4.261286 5.197510 2.394064 2.399593 7.247172 1.389957 1.393780 0.000000 13.775215 4.036560 1.442234 5.990281 2.658009 5.290681 4.359015 4.194193 4.021218 5.415193 5.162551 3.673078 6.187063 6.078716 2.375310 4.766568 9.343032 5.732098 7.960011 7.101420 10.255609 9.963780 5.286038 11.580385 11.316905 12.049033 0.000000 7.525772 5.224887 5.913816 1.443250 4.920535 4.460700 5.293278 4.299988 5.887621 6.196819 4.437768 3.634405 6.302660 5.501419 4.740568 2.360211 4.269970 4.048281 3.851351 3.709030 5.112941 4.450741 4.552996 5.961979 5.395980 6.070835 7.115785 0.000000 12.332079 1.992951 2.599664 5.326440 4.152784 3.211834 2.153250 3.074175 1.092692 3.011823 4.306272 3.439325 4.266851 4.794957 3.252929 4.595962 7.993881 4.230527 6.694032 5.494343 9.163253 8.317920 4.571942 10.419616 9.675077 10.631917 3.253188 6.633227 0.000000 11.361230 2.068978 4.131090 5.297767 5.336095 2.583503 2.148016 3.431004 1.094310 2.578239 4.547637 4.091566 3.959784 4.770449 4.431569 4.966816 7.241141 3.820509 6.094727 4.785066 8.510912 7.356929 4.656374 9.671257 8.661504 9.721155 4.977288 6.532245 1.774383 0.000000 12.189503 3.960965 4.855038 5.710109 6.500079 4.241223 2.146564 3.400852 2.636937 1.085711 3.847332 4.697484 2.144716 3.387273 5.352217 5.652234 8.485489 5.523217 7.547528 6.210391 9.849431 8.285082 6.536031 10.869590 9.460693 10.679407 5.889003 7.058632 3.094069 2.302403 0.000000 11.154406 5.048305 4.101312 2.893267 4.679272 5.082192 3.397506 2.144382 4.725279 3.846099 1.084382 2.637175 3.387568 2.146405 3.752326 2.942335 7.739644 5.634538 6.959272 6.091051 8.858030 7.687626 6.241721 9.793101 8.736783 9.723945 5.454554 4.058540 5.139199 5.507683 4.931678 0.000000 12.643717 5.815719 5.914273 5.939521 7.530536 5.887943 3.415211 3.898131 4.632077 2.150515 3.392776 5.386401 1.084582 2.156995 6.318597 6.176679 9.436432 7.042848 8.718003 7.474740 10.807101 9.004414 8.120037 11.671440 10.009086 11.294974 7.103216 7.222641 5.073445 4.618149 2.467355 4.290519 0.000000 12.143299 6.228438 5.623577 4.794719 6.816142 6.214620 3.896754 3.417816 5.408842 3.393868 2.149560 4.624351 2.157294 1.084534 5.709506 5.134756 9.101314 7.085905 8.463161 7.421583 10.359098 8.725972 8.001968 11.173301 9.663388 10.842926 6.931820 5.936890 5.856753 5.831333 4.289459 2.471051 2.495527 0.000000 9.452927 3.994197 3.907885 2.069141 2.473546 3.882282 4.524837 3.477313 4.806830 5.774848 4.115676 2.122592 6.181184 5.469981 2.584695 1.086558 5.465042 3.504089 4.427288 4.062513 6.241168 6.080978 3.339919 7.400129 7.260198 7.836346 4.885798 2.485745 5.211345 5.718156 6.629554 3.823567 7.246780 6.138292 0.000000 6.525765 4.895219 7.013985 4.593637 5.651281 3.971225 6.607549 6.339047 6.185761 7.709780 7.253315 5.474912 8.482324 8.274911 5.907381 4.635434 2.156072 2.714465 1.086150 2.101221 2.607071 3.449550 2.636474 3.996977 4.590340 4.791270 7.772699 4.192858 6.878877 6.510381 8.134085 7.348937 9.399839 9.064105 4.321145 0.000000 6.789231 3.828651 6.427600 3.634394 6.020225 2.435950 4.705136 4.777116 4.577718 5.414753 5.532488 4.662434 6.107411 6.158136 5.629168 4.168153 2.779350 2.151172 2.117887 1.085515 4.158523 2.771464 3.518598 5.165068 4.117316 5.130097 7.538421 3.860054 5.579573 4.598373 5.730975 5.934820 6.859040 6.941798 4.604414 3.073312 0.000000 4.871074 7.206603 9.270548 6.257058 7.752509 6.178965 8.774798 8.431011 8.453187 9.784584 9.170731 7.584894 10.434221 10.146889 8.095579 6.556305 2.156273 4.983812 2.664725 4.008011 1.085005 3.395906 4.937825 2.139480 3.869833 3.374644 10.029622 5.405803 9.194879 8.703900 10.211646 9.142743 11.296173 10.819049 6.152682 2.338631 4.656706 0.000000 4.862813 5.948685 8.321610 4.587513 7.746892 4.562184 6.479848 6.375077 6.604961 6.984104 6.786065 6.297407 7.379318 7.282742 7.416494 5.515469 2.166118 4.158520 2.773562 2.770410 3.399788 1.083362 5.315346 3.876667 2.130033 3.374344 9.502688 4.234249 7.641501 6.578318 7.335405 7.005726 7.997377 7.839875 5.866829 3.830142 2.146408 4.304086 0.000000 8.738537 3.474776 4.871900 3.812151 3.312112 3.195208 5.308355 4.903043 4.829461 6.626596 5.985213 3.732689 7.462948 7.183326 3.742908 3.169070 4.302458 2.141664 2.942242 2.850030 4.917394 5.343874 1.092831 6.280327 6.617536 7.002169 5.487952 3.945510 5.254066 5.473290 7.156509 6.061584 8.489834 8.046839 2.672811 2.400292 3.842227 4.560723 5.361738 0.000000 10.084853 2.294477 3.905877 4.524311 2.923228 2.658988 4.547578 4.506787 3.673376 5.876544 5.818072 3.541237 6.932234 6.906792 3.164589 3.642104 5.528983 2.157888 4.066882 3.488037 6.305357 6.428774 1.086210 7.686304 7.784359 8.320661 4.320932 5.134339 3.872723 4.303798 6.242498 6.138878 7.931314 7.891558 3.467424 3.713870 4.305886 5.993774 6.238747 1.769141 0.000000 8.864204 3.477124 5.646159 5.143800 4.485390 3.184009 5.781329 5.792740 4.898309 7.006034 7.026078 4.891468 8.056451 8.064167 4.805619 4.612368 4.396336 2.136174 3.005798 2.875291 4.977400 5.483238 1.094218 6.359702 6.761557 7.120073 6.088519 5.365006 5.304377 5.257295 7.286039 7.318527 9.006942 9.019961 4.334890 2.454485 3.869453 4.569647 5.522964 1.762667 1.774141 0.000000 2.873378 9.346561 11.452157 7.839761 9.998200 8.170718 10.627456 10.255417 10.473284 11.474493 10.786598 9.557232 11.959878 11.629915 10.259263 8.431098 3.422314 7.103512 4.624770 5.874590 2.155039 3.876399 7.303216 1.082883 3.407802 2.153497 12.323148 6.771226 11.317100 10.632233 11.897997 10.694954 12.720345 12.162344 8.116575 4.666774 6.185021 2.468833 4.959505 6.920678 8.378734 6.979238 0.000000 2.869424 8.401656 10.686456 6.575759 9.981748 7.015143 8.817091 8.634624 9.035146 9.193625 8.840304 8.560419 9.405690 9.230247 9.720507 7.639527 3.417591 6.537541 4.675738 5.097923 3.867823 2.150801 7.549944 3.405675 1.083001 2.154502 11.885531 5.870999 10.082962 8.963178 9.534124 8.929572 9.900379 9.603118 7.891689 5.553467 4.589494 4.952791 2.454339 7.460021 8.541908 7.623510 4.299188 0.000000 14.166654 4.913573 2.092864 6.276774 2.662605 6.074906 5.171326 4.759178 4.996842 6.234364 5.563161 4.060023 6.857242 6.561187 2.694201 5.002646 9.797633 6.378568 8.441942 7.696468 10.627554 10.469624 5.799889 11.939316 11.794011 12.459957 1.091464 7.294521 4.302660 5.996439 6.804718 5.655993 7.787037 7.313944 4.962125 8.175993 8.192973 10.348273 10.068394 5.815470 4.877512 6.611200 12.632049 12.391458 0.000000 13.527719 3.754958 2.090243 6.221485 2.665286 5.043633 4.686393 4.668669 4.010492 5.828103 5.808267 4.012402 6.766800 6.759406 2.672393 4.978668 9.016117 5.359829 7.585054 6.785684 9.866951 9.740083 4.732625 11.226361 11.110253 11.777371 1.091708 7.261379 3.244602 4.887101 6.192984 6.146731 7.695203 7.682036 4.981842 7.309160 7.321386 9.567018 9.345933 5.033482 3.687396 5.399860 11.931850 11.741982 1.786053 0.000000 14.570221 4.501307 2.024028 6.710319 3.713558 5.819346 4.491009 4.546888 4.165973 5.324630 5.425608 4.355140 6.083848 6.130642 3.245892 5.569879 10.142934 6.433141 8.764316 7.809738 11.120680 10.684881 6.124598 12.439184 12.044410 12.846394 1.088544 7.929322 3.233219 5.003499 5.679256 5.832929 6.892521 6.964257 5.820850 8.647658 8.149218 10.940059 10.148113 6.431751 5.145831 6.900328 13.217984 12.557699 1.788560 1.789751 0.000000 7.056982 5.060503 6.075047 2.093574 4.809512 4.234984 5.633781 4.780441 5.955913 6.656732 5.183562 3.924377 6.959046 6.293295 4.826999 2.629232 3.484230 3.528627 2.981128 3.103062 4.223865 3.962599 3.856591 5.195329 4.978845 5.504378 7.160994 1.092098 6.689398 6.570560 7.431750 4.912271 7.907317 6.837022 2.444919 3.179388 3.507485 4.400946 3.946826 3.163442 4.580062 4.542292 5.964610 5.629111 7.360174 7.144538 8.041199 0.000000 8.085090 5.976769 6.157406 2.088839 5.024389 5.375127 5.925063 4.762761 6.605638 6.835107 4.727383 3.985959 6.817248 5.844829 4.958857 2.710557 5.132755 4.956715 4.763517 4.730725 5.795914 5.363520 5.248633 6.571402 6.186389 6.734100 7.298323 1.093340 7.248959 7.345265 7.770591 4.111636 7.741363 6.155709 2.608626 4.952115 4.946318 6.000313 5.233071 4.498899 5.737327 6.080023 7.278361 6.653783 7.317787 7.526951 8.143880 1.795266 0.000000 6.875999 5.769938 6.712989 2.033367 5.919378 4.830140 5.637046 4.757382 6.322304 6.348847 4.725870 4.384275 6.338926 5.575727 5.624632 3.236024 4.096023 4.503840 3.998824 3.871809 4.998275 3.942590 5.250292 5.656067 4.737061 5.528073 7.985226 1.088542 7.171725 6.832865 7.170123 4.404666 7.155904 5.911564 3.534152 4.557347 3.759981 5.496080 3.652718 4.755807 5.912077 5.987920 6.524058 5.063792 8.228532 8.148359 8.734839 1.782067 1.787113 0.000000 C22H22ClNO4 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8406,.9533,.2448;-2.2925,-.9411,-1.6728;-4.6761,-1.1647,.429;-.5893,.7538,1.6936;-3.1598,-2.472,1.4583;-1.0082,-.3914,-1.6455;-3.3416,1.2214,-1.0084;-3.1021,1.1006,.3754;-3.2496,.0745,-1.9952;-3.7353,2.4622,-1.5223;-3.2591,2.233,1.1884;-2.6556,-.1619,1.0297;-3.9037,3.5735,-.7011;-3.6603,3.4584,.666;-3.4788,-1.3785,1.0104;-1.4642,-.2565,1.66;3.6301,-.6792,-.4137;-.1157,-1.2075,-1.1892;2.2967,-1.2552,-.6013;1.2152,-.6187,-1.0886;4.6784,-1.5198,-.0024;3.9181,.6843,-.6095;-.3698,-2.6221,-.7513;5.967,-1.034,.1984;5.1983,1.1851,-.4128;6.2127,.318,-.0107;-5.5425,-2.3094,.2916;.6441,.5037,2.4001;-4.1959,-.4707,-2.0298;-3.0378,.4645,-2.9955;-3.9054,2.5583,-2.5903;-3.0676,2.1386,2.2515;-4.2111,4.522,-1.1279;-3.7784,4.3146,1.321;-1.1689,-1.1788,2.1527;2.2075,-2.2954,-.3019;1.2772,.4174,-1.4067;4.4828,-2.5744,.1612;3.1358,1.3701,-.912;-.0726,-2.7536,.2921;-1.4164,-2.8955,-.8497;.2341,-3.3085,-1.3526;6.7634,-1.697,.513;5.4056,2.2371,-.5651;-5.8049,-2.7128,1.2712;-5.0592,-3.0824,-.3091;-6.4324,-1.9385,-.2139;1.1391,-.3859,2.0048;.448,.3886,3.4695;1.2707,1.3772,2.2287; 0.3211373 0.0707881 0.0659788 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.84D-07 NBFU= 751 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= 765 758 760 764 765 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78781191946 -1667.78781192 1 1.661619521064e+03 -9.276132283208e+03 3.263601551382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7685 329.00 0.6838 0.000 104 106 -0.30312 105 106 0.62841 -1667.64932087 2 Singlet-A 3.8971 318.15 0.3350 0.000 104 106 0.63389 105 106 0.29595 3 Singlet-A 4.2100 294.50 0.0649 0.000 105 107 0.69250 4 Singlet-A 4.3927 282.25 0.0180 0.000 99 106 0.13408 103 106 0.68202 5 Singlet-A 4.4603 277.97 0.0328 0.000 100 106 -0.36266 105 108 0.58574 6 Singlet-A 4.5982 269.63 0.2248 0.000 102 107 0.15894 103 107 0.11432 104 107 0.66096 7 Singlet-A 4.7292 262.17 0.0104 0.000 102 106 0.68387 103 106 -0.10083 8 Singlet-A 4.8457 255.87 0.0133 0.000 103 107 0.57789 103 109 0.12318 104 109 0.10958 104 110 0.29806 105 110 -0.12803 9 Singlet-A 4.9041 252.82 0.0007 0.000 99 106 -0.30777 100 106 0.11184 101 106 0.40513 104 109 -0.11216 105 109 0.38443 105 111 -0.18062 10 Singlet-A 4.9479 250.58 0.0061 0.000 99 106 0.58447 101 106 0.15553 102 106 -0.10501 103 106 -0.11063 105 109 0.28186 PT72291.800S Sun May 1 19:36:29 2022 -101.55955 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-0.01628 -0.00274 0.00228 0.00735 0.00944 0.01389 0.01960 0.02398 0.02504 0.03054 0.03694 0.03963 0.04042 0.04310 0.04469 0.05147 0.05231 0.05690 0.05908 0.06189 0.06214 0.06559 0.06818 0.06997 0.07372 0.07899 0.08076 0.08254 0.08575 0.08777 0.09084 0.09242 0.09546 0.10063 0.10173 0.10653 0.10737 0.11180 0.11773 0.11991 0.12110 0.12359 0.12664 0.12796 0.12883 0.13399 0.13693 0.14083 0.14210 0.14446 0.14541 0.14889 0.15050 0.15230 0.15381 0.15856 0.16068 0.16341 0.16515 0.16568 0.16697 0.16960 0.17403 0.17615 0.17727 0.18265 0.18322 0.18653 0.18762 0.18978 0.19433 0.19538 0.19908 0.20060 0.20290 0.20584 0.20784 0.20932 0.21113 0.21272 0.21413 0.21660 0.21987 0.22163 0.22507 0.22653 0.22736 0.22852 0.23191 0.23295 0.23483 0.23820 0.23837 0.24154 0.24477 0.24565 0.24711 0.25299 0.25726 0.25960 0.26101 0.26222 0.26545 0.26945 0.27194 0.27629 0.27773 0.28073 0.28247 0.28414 0.28960 0.29202 0.29637 0.29795 0.30309 0.30387 0.30647 0.31083 0.31209 0.31474 0.31795 0.31901 0.32261 0.32696 0.33249 0.33704 0.33780 0.33977 0.34359 0.34418 0.34766 0.35178 0.35587 0.35898 0.36544 0.36637 0.37265 0.37460 0.37803 0.38369 0.38916 0.39393 0.39712 0.39875 0.40597 0.40661 0.41543 0.41929 0.42522 0.43178 0.44753 0.44997 0.45355 0.45620 0.45690 0.46015 0.46292 0.46713 0.47646 0.47986 0.48766 0.49288 0.49914 0.50664 0.50923 0.51281 0.51499 0.52773 0.52937 0.53403 0.54107 0.54814 0.55098 0.55370 0.55577 0.56114 0.56236 0.56667 0.56999 0.57531 0.57901 0.57948 0.58368 0.58586 0.59101 0.59652 0.60366 0.61092 0.61322 0.61839 0.62129 0.62805 0.63511 0.64291 0.64596 0.65044 0.65462 0.65768 0.66119 0.66561 0.66744 0.67203 0.67380 0.68454 0.68526 0.68754 0.69289 0.69688 0.69860 0.70524 0.71053 0.71434 0.71885 0.72227 0.72275 0.72568 0.73091 0.73308 0.74226 0.74561 0.74709 0.75248 0.75559 0.75703 0.76144 0.77198 0.77429 0.77894 0.78120 0.78507 0.79213 0.79671 0.80026 0.81045 0.81795 0.82238 0.82970 0.83360 0.84027 0.84112 0.84502 0.84814 0.85225 0.85855 0.86170 0.86301 0.86850 0.87195 0.87902 0.88734 0.89165 0.90941 0.91282 0.91584 0.92176 0.92413 0.93041 0.93762 0.94339 0.94921 0.95923 0.96511 0.96675 0.97536 0.98863 0.99249 0.99944 1.00707 1.01325 1.01875 1.02567 1.03144 1.03725 1.04443 1.04732 1.05847 1.06740 1.07043 1.07419 1.07730 1.08136 1.08725 1.09270 1.09759 1.10129 1.10613 1.11275 1.12283 1.12421 1.13336 1.13645 1.15444 1.16258 1.17174 1.18178 1.18904 1.19207 1.20361 1.21499 1.22250 1.22778 1.23774 1.24378 1.24929 1.25563 1.27447 1.28606 1.29363 1.30614 1.31697 1.32296 1.32974 1.34462 1.34693 1.38246 1.38547 1.39426 1.39924 1.41804 1.42687 1.43480 1.44105 1.45431 1.45517 1.46047 1.46399 1.47721 1.48404 1.48989 1.49703 1.50169 1.51319 1.51997 1.52475 1.53098 1.53860 1.54259 1.55005 1.55186 1.55636 1.56130 1.57119 1.57510 1.57949 1.58263 1.58313 1.58775 1.59120 1.60628 1.61585 1.61773 1.62486 1.62992 1.64456 1.64491 1.65038 1.65839 1.66677 1.67385 1.68437 1.69495 1.70110 1.70431 1.71341 1.71419 1.72335 1.72832 1.72982 1.73968 1.74696 1.75037 1.75756 1.76137 1.76577 1.77511 1.78191 1.78771 1.79223 1.79843 1.80822 1.81863 1.83250 1.83830 1.84751 1.85371 1.86241 1.86333 1.86844 1.87833 1.89310 1.89641 1.90893 1.91342 1.91465 1.91676 1.92318 1.93125 1.93957 1.94546 1.95381 1.96015 1.96522 1.97067 1.97765 1.98590 1.99073 1.99377 2.00409 2.01147 2.02749 2.04069 2.05119 2.05544 2.05577 2.06297 2.07419 2.07566 2.08498 2.09916 2.10076 2.11318 2.12246 2.14043 2.14570 2.15059 2.15760 2.17017 2.17911 2.18455 2.20300 2.21112 2.21878 2.22603 2.24534 2.25125 2.25693 2.26468 2.27057 2.27299 2.29181 2.30640 2.31601 2.32098 2.34684 2.36225 2.37056 2.39303 2.40570 2.41329 2.41392 2.42693 2.43443 2.44687 2.46159 2.46485 2.49087 2.49701 2.50948 2.52048 2.53292 2.53806 2.53958 2.54415 2.55729 2.56475 2.57402 2.58057 2.60232 2.60984 2.61253 2.61598 2.62202 2.62779 2.63362 2.65087 2.65337 2.66017 2.66337 2.66996 2.67894 2.70098 2.70727 2.71390 2.71817 2.71877 2.73165 2.73678 2.74554 2.75430 2.75879 2.76027 2.77034 2.77468 2.77593 2.78839 2.79212 2.79278 2.80026 2.80716 2.81574 2.82631 2.83603 2.84463 2.84665 2.85445 2.85999 2.86478 2.86959 2.88591 2.89181 2.90435 2.90879 2.92558 2.93184 2.93886 2.95090 2.95430 2.97230 2.98903 3.00495 3.01708 3.03001 3.03632 3.05266 3.05752 3.06527 3.07991 3.08938 3.09112 3.11024 3.11756 3.13075 3.13557 3.14312 3.16134 3.19251 3.19455 3.20674 3.22458 3.22923 3.23540 3.24584 3.25456 3.26081 3.29561 3.32881 3.34677 3.35992 3.37369 3.37872 3.40952 3.42984 3.43916 3.44823 3.46506 3.50134 3.55386 3.56058 3.58391 3.59357 3.60536 3.60614 3.62260 3.66271 3.67519 3.76942 3.79648 3.79858 3.80265 3.81824 3.82730 3.85153 3.85625 3.86420 3.88669 3.94719 3.99968 4.01628 4.03012 4.04511 4.05044 4.07457 4.08764 4.10362 4.13140 4.14671 4.15017 4.17192 4.20669 4.30821 4.33677 4.36904 4.40510 4.43175 4.58588 4.80306 4.83237 4.85955 5.08241 5.10364 5.11285 5.19515 5.24908 5.41137 5.43641 5.51715 5.65297 5.78725 5.80401 5.90179 9.77347 23.55660 23.63942 23.77384 23.82022 23.86628 23.88987 23.92042 23.92659 23.93512 23.94215 23.94469 23.97449 23.99237 24.02317 24.02565 24.06039 24.09665 24.09945 24.16818 24.18706 24.21531 24.22735 25.82328 26.12237 26.58598 35.59370 49.92162 49.95131 49.98229 50.05566 215.76444 1-A. Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365912 0.164992 -0.081362 -0.008576 -0.357016 -0.385507 0.376354 -0.062903 -0.446758 -0.079910 0.026828 0.329956 -0.151370 -0.445977 -0.261549 -0.548296 1.407965 -0.063534 0.069054 -0.526271 -0.367911 -0.956276 -0.812669 -0.531572 -0.856564 0.808885 -0.214813 -0.252292 0.218610 0.176246 0.150759 0.147810 0.157084 0.157618 0.184636 0.164787 0.160966 0.162949 0.171459 0.195086 0.191763 0.189008 0.179616 0.178573 0.177440 0.181005 0.177837 0.179030 0.177859 0.181040 -0.00000 0.1858 -0.4611 0.7372 0.8891 -179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2521 -9.6015 6.8841 2.7174 -9.8435 11.7581 2.2521 -288.2048 15.9242 26.5891 8.3551 -78.2750 -33.4033 -29.9209 19.7167 -17.4949 -21.1700 -17738.1715 -2867.5445 -1503.6181 69.4229 212.4741 -97.5140 58.0211 80.7927 2.5649 -3000.4467 -3082.3605 -767.9125 -48.0082 66.9641 -29.6699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 APULGAR 2022-05-01T00:00:00.000 0 Electronic spectrum enoxystrobin CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7878119 RMSD=5.867e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2142345908 2.04588788 2.2847510809 0 -2.1408448377 0.3774458358 -2.1474631759 0 -4.18050852 -2.0035074665 -1.5817781156 0 -0.6806766653 -1.1346037343 1.4144931272 0 -2.2810591251 -3.1935281972 -1.7898723942 0 -1.0585361826 0.9278066598 -1.4560371807 0 -3.6797118399 0.7210519811 -0.2155144702 0 -3.2971027523 -0.4288099206 0.5043553727 0 -3.3635112095 0.9580242533 -1.6789379772 0 -4.4408821741 1.7024655432 0.4294480766 0 -3.6866664121 -0.5445278268 1.8469589822 0 -2.4672003018 -1.5254350939 -0.0701606855 0 -4.834896894 1.5663873063 1.7576503222 0 -4.4515860578 0.4341712833 2.4734961022 0 -2.9246851209 -2.3265942339 -1.2135443684 0 -1.2453207545 -1.828027545 0.4207844295 0 3.5702500835 0.7986564835 -0.1632863089 0 0.0591704023 0.3263608333 -1.6998944665 0 2.4341989433 0.3557215663 -0.9745726896 0 1.1817654203 0.8471190808 -0.9273961123 0 4.8401330456 0.2562610829 -0.4241232857 0 3.4561038729 1.7339895545 0.8818997399 0 0.2408035307 -0.8275892575 -2.6448885545 0 5.9590824337 0.6313396041 0.3135489698 0 4.5625270548 2.1183664473 1.6279193981 0 5.8063785553 1.5622195407 1.3343937869 0 -4.7093006283 -2.6794675233 -2.7408711771 0 0.6305874305 -1.5715698884 1.8299667052 0 -4.1238892842 0.4914623542 -2.3099071016 0 -3.3540980857 2.0326963908 -1.8851066703 0 -4.7228730736 2.5947226271 -0.1211219548 0 -3.3851004728 -1.4270877369 2.4001591541 0 -5.4258705858 2.3431964995 2.2305518694 0 -4.7421021277 0.3135349469 3.5114078712 0 -0.6674067737 -2.6482318567 0.0037848679 0 2.6593032002 -0.4523441002 -1.6645584871 0 0.9301311974 1.6623243658 -0.2562296403 0 4.9553897411 -0.471125237 -1.2209046398 0 2.4929205322 2.1654790899 1.1263737395 0 0.6520775583 -1.689559811 -2.1137198126 0 -0.6955610946 -1.1224638181 -3.1097774069 0 0.9548080448 -0.5543439846 -3.4277344588 0 6.9306038535 0.2048973394 0.0969187817 0 4.4601169057 2.8377537827 2.4309667538 0 -4.7652331555 -3.7554061988 -2.5661703653 0 -4.0869985559 -2.4788094949 -3.6151152747 0 -5.7070669992 -2.2685276356 -2.8841112425 0 1.3138031866 -1.5981916833 0.9783886657 0 0.5670596388 -2.5566679098 2.3000073435 0 0.9769998924 -0.8357817927 2.5535264949 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2142,2.0459,2.2848;-2.1408,.3774,-2.1475;-4.1805,-2.0035,-1.5818;-.6807,-1.1346,1.4145;-2.2811,-3.1935,-1.7899;-1.0585,.9278,-1.456;-3.6797,.7211,-.2155;-3.2971,-.4288,.5044;-3.3635,.958,-1.6789;-4.4409,1.7025,.4294;-3.6867,-.5445,1.847;-2.4672,-1.5254,-.0702;-4.8349,1.5664,1.7576;-4.4516,.4342,2.4735;-2.9247,-2.3266,-1.2135;-1.2453,-1.828,.4208;3.5703,.7987,-.1633;.0592,.3264,-1.6999;2.4342,.3557,-.9746;1.1818,.8471,-.9274;4.8401,.2563,-.4241;3.4561,1.734,.8819;.2408,-.8276,-2.6449;5.9591,.6313,.3135;4.5625,2.1184,1.6279;5.8064,1.5622,1.3344;-4.7093,-2.6795,-2.7409;.6306,-1.5716,1.83;-4.1239,.4915,-2.3099;-3.3541,2.0327,-1.8851;-4.7229,2.5947,-.1211;-3.3851,-1.4271,2.4002;-5.4259,2.3432,2.2306;-4.7421,.3135,3.5114;-.6674,-2.6482,.0038;2.6593,-.4523,-1.6646;.9301,1.6623,-.2562;4.9554,-.4711,-1.2209;2.4929,2.1655,1.1264;.6521,-1.6896,-2.1137;-.6956,-1.1225,-3.1098;.9548,-.5543,-3.4277;6.9306,.2049,.0969;4.4601,2.8378,2.431;-4.7652,-3.7554,-2.5662;-4.087,-2.4788,-3.6151;-5.7071,-2.2685,-2.8841;1.3138,-1.5982,.9784;.5671,-2.5567,2.3;.977,-.8358,2.5535; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point enoxystrobin CONF51 octanol 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 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1466 A 1298 A 1298 1883 1466 105 105 2683.1801817686 50 50 50 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 -0.0585213312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.485501 0.000000 12.695977 3.185776 0.000000 8.555846 4.135930 4.688439 0.000000 11.585104 3.591572 2.251080 4.131386 0.000000 9.147805 1.397268 4.284288 3.554752 4.311776 0.000000 11.255425 2.493713 3.088802 3.885176 4.445084 2.907268 0.000000 10.944503 3.003185 2.758991 2.858703 3.733563 3.270279 1.409534 0.000000 11.348259 1.432306 3.073694 4.598479 4.291782 2.315925 1.515832 2.587371 0.000000 11.806855 3.699503 4.224578 4.812320 5.793183 3.949103 1.399475 2.419954 2.481978 0.000000 11.213008 4.381211 3.758822 3.093734 4.713754 4.470416 2.419822 1.402760 3.846302 2.761731 0.000000 10.584429 2.835957 2.334302 2.355549 2.403038 3.150140 2.556954 1.490434 3.091781 3.816330 2.474798 0.000000 12.070183 4.890952 4.931952 4.966956 6.462492 4.999647 2.437709 2.813605 3.787508 1.392080 2.404656 4.301889 0.000000 11.778142 5.166818 4.739305 4.219277 6.003974 5.215141 2.812271 2.440304 4.324470 2.405580 1.391223 3.774657 1.393297 0.000000 11.582502 2.966217 1.347989 3.655543 1.223921 3.759314 3.294583 2.586786 3.346323 4.607776 3.622576 1.469175 5.256635 4.852579 0.000000 9.489240 3.501710 3.557580 1.336831 2.797204 3.339457 3.581751 2.484875 4.081378 4.761940 3.105079 1.351140 5.118039 4.428465 2.395801 0.000000 4.563671 6.060609 8.362924 4.929225 7.267815 4.807655 7.250565 7.008064 7.099271 8.083715 7.649057 6.469999 8.655975 8.451942 7.283846 5.516369 0.000000 8.368340 2.245661 4.839123 3.518693 4.227811 1.292467 4.042079 4.085777 3.480544 5.165098 5.231626 3.530967 6.119165 6.146197 4.022201 3.292471 3.861594 0.000000 6.027321 4.723047 7.049044 4.198947 5.957814 3.571875 6.171672 5.970807 5.871315 7.145050 6.799741 5.327328 7.859422 7.701258 5.997463 4.500516 1.464578 2.483488 0.000000 6.938705 3.570560 6.108050 3.588922 5.390904 2.303242 4.914939 4.872183 4.608325 5.846949 5.773678 4.436081 6.627748 6.593273 5.197814 3.855483 2.508201 1.458822 1.346212 0.000000 4.022079 7.191567 9.371163 5.982838 8.029800 6.025788 8.535063 8.218637 8.328674 9.431720 8.860327 7.529731 10.004138 9.734675 8.221115 6.487748 1.405287 4.948748 2.470102 3.739793 0.000000 4.023533 6.507156 8.851917 5.062157 8.020838 5.147607 7.290420 7.101130 7.325787 7.910000 7.559243 6.827576 8.338808 8.170328 7.848165 5.916417 1.407228 4.492910 2.527924 3.038537 2.409339 0.000000 9.010381 2.715104 4.696913 4.173963 3.562094 2.486577 4.865243 4.753267 4.136733 6.145804 5.973428 3.801249 7.132756 7.057508 3.783660 3.550745 4.459623 1.502533 3.000194 2.576788 5.221146 5.416464 0.000000 2.731665 8.469349 10.646407 6.958235 9.324909 7.243362 9.653720 9.318653 9.538736 10.455621 9.837402 8.706386 10.930221 10.634203 9.486976 7.613371 2.441698 6.241468 3.762981 4.940573 1.391723 2.793521 6.601480 0.000000 2.732807 7.887935 10.184924 6.174022 9.313012 6.521087 8.560680 8.338122 8.666244 9.092342 8.671112 8.098014 9.414515 9.209004 9.159145 7.124766 2.436117 5.879273 3.796006 4.424393 2.784848 1.388691 6.753728 2.426764 0.000000 1.766118 8.757019 10.998017 7.025750 9.888621 7.437475 9.648611 9.355562 9.671199 10.288097 9.737505 8.941951 10.649690 10.382480 9.891731 7.877495 2.797561 6.615486 4.261286 5.197510 2.394064 2.399593 7.247172 1.389957 1.393780 0.000000 13.775215 4.036560 1.442234 5.990281 2.658009 5.290681 4.359015 4.194193 4.021218 5.415193 5.162551 3.673078 6.187063 6.078716 2.375310 4.766568 9.343032 5.732098 7.960011 7.101420 10.255609 9.963780 5.286038 11.580385 11.316905 12.049033 0.000000 7.525772 5.224887 5.913816 1.443250 4.920535 4.460700 5.293278 4.299988 5.887621 6.196819 4.437768 3.634405 6.302660 5.501419 4.740568 2.360211 4.269970 4.048281 3.851351 3.709030 5.112941 4.450741 4.552996 5.961979 5.395980 6.070835 7.115785 0.000000 12.332079 1.992951 2.599664 5.326440 4.152784 3.211834 2.153250 3.074175 1.092692 3.011823 4.306272 3.439325 4.266851 4.794957 3.252929 4.595962 7.993881 4.230527 6.694032 5.494343 9.163253 8.317920 4.571942 10.419616 9.675077 10.631917 3.253188 6.633227 0.000000 11.361230 2.068978 4.131090 5.297767 5.336095 2.583503 2.148016 3.431004 1.094310 2.578239 4.547637 4.091566 3.959784 4.770449 4.431569 4.966816 7.241141 3.820509 6.094727 4.785066 8.510912 7.356929 4.656374 9.671257 8.661504 9.721155 4.977288 6.532245 1.774383 0.000000 12.189503 3.960965 4.855038 5.710109 6.500079 4.241223 2.146564 3.400852 2.636937 1.085711 3.847332 4.697484 2.144716 3.387273 5.352217 5.652234 8.485489 5.523217 7.547528 6.210391 9.849431 8.285082 6.536031 10.869590 9.460693 10.679407 5.889003 7.058632 3.094069 2.302403 0.000000 11.154406 5.048305 4.101312 2.893267 4.679272 5.082192 3.397506 2.144382 4.725279 3.846099 1.084382 2.637175 3.387568 2.146405 3.752326 2.942335 7.739644 5.634538 6.959272 6.091051 8.858030 7.687626 6.241721 9.793101 8.736783 9.723945 5.454554 4.058540 5.139199 5.507683 4.931678 0.000000 12.643717 5.815719 5.914273 5.939521 7.530536 5.887943 3.415211 3.898131 4.632077 2.150515 3.392776 5.386401 1.084582 2.156995 6.318597 6.176679 9.436432 7.042848 8.718003 7.474740 10.807101 9.004414 8.120037 11.671440 10.009086 11.294974 7.103216 7.222641 5.073445 4.618149 2.467355 4.290519 0.000000 12.143299 6.228438 5.623577 4.794719 6.816142 6.214620 3.896754 3.417816 5.408842 3.393868 2.149560 4.624351 2.157294 1.084534 5.709506 5.134756 9.101314 7.085905 8.463161 7.421583 10.359098 8.725972 8.001968 11.173301 9.663388 10.842926 6.931820 5.936890 5.856753 5.831333 4.289459 2.471051 2.495527 0.000000 9.452927 3.994197 3.907885 2.069141 2.473546 3.882282 4.524837 3.477313 4.806830 5.774848 4.115676 2.122592 6.181184 5.469981 2.584695 1.086558 5.465042 3.504089 4.427288 4.062513 6.241168 6.080978 3.339919 7.400129 7.260198 7.836346 4.885798 2.485745 5.211345 5.718156 6.629554 3.823567 7.246780 6.138292 0.000000 6.525765 4.895219 7.013985 4.593637 5.651281 3.971225 6.607549 6.339047 6.185761 7.709780 7.253315 5.474912 8.482324 8.274911 5.907381 4.635434 2.156072 2.714465 1.086150 2.101221 2.607071 3.449550 2.636474 3.996977 4.590340 4.791270 7.772699 4.192858 6.878877 6.510381 8.134085 7.348937 9.399839 9.064105 4.321145 0.000000 6.789231 3.828651 6.427600 3.634394 6.020225 2.435950 4.705136 4.777116 4.577718 5.414753 5.532488 4.662434 6.107411 6.158136 5.629168 4.168153 2.779350 2.151172 2.117887 1.085515 4.158523 2.771464 3.518598 5.165068 4.117316 5.130097 7.538421 3.860054 5.579573 4.598373 5.730975 5.934820 6.859040 6.941798 4.604414 3.073312 0.000000 4.871074 7.206603 9.270548 6.257058 7.752509 6.178965 8.774798 8.431011 8.453187 9.784584 9.170731 7.584894 10.434221 10.146889 8.095579 6.556305 2.156273 4.983812 2.664725 4.008011 1.085005 3.395906 4.937825 2.139480 3.869833 3.374644 10.029622 5.405803 9.194879 8.703900 10.211646 9.142743 11.296173 10.819049 6.152682 2.338631 4.656706 0.000000 4.862813 5.948685 8.321610 4.587513 7.746892 4.562184 6.479848 6.375077 6.604961 6.984104 6.786065 6.297407 7.379318 7.282742 7.416494 5.515469 2.166118 4.158520 2.773562 2.770410 3.399788 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4.589494 4.952791 2.454339 7.460021 8.541908 7.623510 4.299188 0.000000 14.166654 4.913573 2.092864 6.276774 2.662605 6.074906 5.171326 4.759178 4.996842 6.234364 5.563161 4.060023 6.857242 6.561187 2.694201 5.002646 9.797633 6.378568 8.441942 7.696468 10.627554 10.469624 5.799889 11.939316 11.794011 12.459957 1.091464 7.294521 4.302660 5.996439 6.804718 5.655993 7.787037 7.313944 4.962125 8.175993 8.192973 10.348273 10.068394 5.815470 4.877512 6.611200 12.632049 12.391458 0.000000 13.527719 3.754958 2.090243 6.221485 2.665286 5.043633 4.686393 4.668669 4.010492 5.828103 5.808267 4.012402 6.766800 6.759406 2.672393 4.978668 9.016117 5.359829 7.585054 6.785684 9.866951 9.740083 4.732625 11.226361 11.110253 11.777371 1.091708 7.261379 3.244602 4.887101 6.192984 6.146731 7.695203 7.682036 4.981842 7.309160 7.321386 9.567018 9.345933 5.033482 3.687396 5.399860 11.931850 11.741982 1.786053 0.000000 14.570221 4.501307 2.024028 6.710319 3.713558 5.819346 4.491009 4.546888 4.165973 5.324630 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6.734100 7.298323 1.093340 7.248959 7.345265 7.770591 4.111636 7.741363 6.155709 2.608626 4.952115 4.946318 6.000313 5.233071 4.498899 5.737327 6.080023 7.278361 6.653783 7.317787 7.526951 8.143880 1.795266 0.000000 6.875999 5.769938 6.712989 2.033367 5.919378 4.830140 5.637046 4.757382 6.322304 6.348847 4.725870 4.384275 6.338926 5.575727 5.624632 3.236024 4.096023 4.503840 3.998824 3.871809 4.998275 3.942590 5.250292 5.656067 4.737061 5.528073 7.985226 1.088542 7.171725 6.832865 7.170123 4.404666 7.155904 5.911564 3.534152 4.557347 3.759981 5.496080 3.652718 4.755807 5.912077 5.987920 6.524058 5.063792 8.228532 8.148359 8.734839 1.782067 1.787113 0.000000 C22H22ClNO4 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 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8406,.9533,.2448;-2.2925,-.9411,-1.6728;-4.6761,-1.1647,.429;-.5893,.7538,1.6936;-3.1598,-2.472,1.4583;-1.0082,-.3914,-1.6455;-3.3416,1.2214,-1.0084;-3.1021,1.1006,.3754;-3.2496,.0745,-1.9952;-3.7353,2.4622,-1.5223;-3.2591,2.233,1.1884;-2.6556,-.1619,1.0297;-3.9037,3.5735,-.7011;-3.6603,3.4584,.666;-3.4788,-1.3785,1.0104;-1.4642,-.2565,1.66;3.6301,-.6792,-.4137;-.1157,-1.2075,-1.1892;2.2967,-1.2552,-.6013;1.2152,-.6187,-1.0886;4.6784,-1.5198,-.0024;3.9181,.6843,-.6095;-.3698,-2.6221,-.7513;5.967,-1.034,.1984;5.1983,1.1851,-.4128;6.2127,.318,-.0107;-5.5425,-2.3094,.2916;.6441,.5037,2.4001;-4.1959,-.4707,-2.0298;-3.0378,.4645,-2.9955;-3.9054,2.5583,-2.5903;-3.0676,2.1386,2.2515;-4.2111,4.522,-1.1279;-3.7784,4.3146,1.321;-1.1689,-1.1788,2.1527;2.2075,-2.2954,-.3019;1.2772,.4174,-1.4067;4.4828,-2.5744,.1612;3.1358,1.3701,-.912;-.0726,-2.7536,.2921;-1.4164,-2.8955,-.8497;.2341,-3.3085,-1.3526;6.7634,-1.697,.513;5.4056,2.2371,-.5651;-5.8049,-2.7128,1.2712;-5.0592,-3.0824,-.3091;-6.4324,-1.9385,-.2139;1.1391,-.3859,2.0048;.448,.3886,3.4695;1.2707,1.3772,2.2287; 0.3211373 0.0707881 0.0659788 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= 1298 RedAO= T EigKep= 1.08D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.19D-07 NBFU= 1291 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= 1401 1401 1401 1401 1401 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.79410424309 -1667.87566887655 -0.081564633459 -1667.87568659469 -0.000017718140 -1667.87603683228 -0.000350237590 -1667.87609342405 -0.000056591774 -1667.87610000338 -0.000006579324 -1667.87610073279 -0.000000729413 -1667.87610079710 -0.000000064304 -1667.87610080374 -0.000000006641 -1667.87610080394 -0.000000000201 -1667.87610080427 -0.000000000331 -1667.87610080408 0.000000000185 -1667.87610080 12 1.661224134337e+03 -9.276150930517e+03 3.263927296533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. 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4.39520 4.40724 4.41557 4.41866 4.41992 4.42799 4.43696 4.44260 4.44765 4.45481 4.45586 4.46010 4.46930 4.48048 4.48842 4.49218 4.49858 4.50196 4.50638 4.51610 4.51741 4.52681 4.53277 4.53622 4.54144 4.54450 4.55080 4.55126 4.55794 4.56458 4.58048 4.58696 4.59501 4.60981 4.61602 4.62140 4.63902 4.64254 4.65289 4.67251 4.68498 4.69621 4.70071 4.71564 4.73444 4.75343 4.75639 4.77622 4.79429 4.79652 4.81005 4.82409 4.83456 4.83781 4.85374 4.89209 4.90854 4.92520 4.93198 4.96646 4.98348 4.99951 5.07055 5.07712 5.08342 5.09743 5.11611 5.12537 5.14806 5.15308 5.16477 5.16780 5.20124 5.20789 5.22968 5.25965 5.26231 5.29510 5.31383 5.32703 5.34658 5.35391 5.37128 5.37830 5.40356 5.42383 5.43244 5.45248 5.47590 5.47802 5.49615 5.53871 5.55532 5.56064 5.58621 5.61422 5.62328 5.64064 5.66566 5.68558 5.69056 5.70317 5.72458 5.74294 5.77439 5.79091 5.79626 5.81772 5.82179 5.83478 5.84488 5.85187 5.85905 5.86538 5.87998 5.89467 5.90383 5.92328 5.93479 5.94868 5.95041 5.95727 5.96503 5.97528 6.01630 6.01715 6.02823 6.07832 6.11064 6.14365 6.16050 6.21209 6.21620 6.29113 6.34439 6.36644 6.40820 6.42766 6.48682 6.52655 6.55314 6.59709 6.62075 6.88033 6.98918 7.00303 7.04970 7.07690 7.10005 7.10691 7.12814 7.14164 7.14561 7.15554 7.17301 7.17763 7.18195 7.19244 7.22295 7.23601 7.24408 7.26847 7.26974 7.27907 7.28725 7.29547 7.30744 7.31923 7.32593 7.33923 7.34141 7.34784 7.35622 7.37320 7.37758 7.38125 7.39743 7.40941 7.42058 7.42212 7.42716 7.43013 7.44371 7.45877 7.46749 7.47987 7.48900 7.49423 7.50576 7.52806 7.54481 7.55082 7.56090 7.57996 7.59189 7.61938 7.63669 7.64366 7.66151 7.67574 7.69200 7.70478 7.71454 7.74084 7.75076 7.77987 7.79935 7.80380 7.82786 7.85132 7.86444 7.88222 7.88598 7.89783 7.90416 7.94509 7.94951 7.95347 7.95870 7.96180 7.97642 7.97882 7.98552 7.99700 8.00235 8.02910 8.04812 8.06695 8.08177 8.10353 8.11655 8.15398 8.16622 8.19891 8.21443 8.23599 8.26250 8.26853 8.28622 8.33373 8.33657 8.34287 8.37850 8.38863 8.43279 8.44312 8.45205 8.50550 8.51390 8.53632 8.58357 8.64393 8.67076 8.75461 8.95231 9.36663 9.39909 10.02247 10.34754 10.48047 10.66343 11.12072 11.27208 14.40827 14.45028 14.46493 14.48580 14.48906 14.51530 14.53226 14.53798 14.54520 14.57152 14.58550 14.69557 14.80207 14.92535 14.95902 14.99945 15.08754 15.09362 15.16770 15.25050 24.00248 24.05247 24.30199 24.32831 24.42923 24.44630 24.51957 24.55454 24.92750 24.96534 24.98594 24.99290 25.13389 25.15283 25.33185 25.35100 25.40898 25.40923 25.67872 25.70956 25.78756 25.80510 26.02802 27.08571 28.10207 36.25385 50.23638 50.27697 50.30787 50.49711 216.03113 1-A. Mulliken charges: 1 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.321959 -0.258756 -0.525842 -0.472877 -0.818380 -0.735827 0.432380 0.560520 0.274231 -0.572813 -0.356360 0.340170 -0.429375 -0.252704 0.219823 0.100861 1.065698 0.377173 -0.026339 -0.185361 -0.326999 -0.640269 -0.570118 -0.631846 -0.835633 1.171945 -0.100086 -0.156301 0.184181 0.139749 0.143804 0.145910 0.152235 0.151892 0.213342 0.149447 0.157997 0.154393 0.166394 0.181321 0.177121 0.181010 0.162167 0.163559 0.161827 0.181696 0.160627 0.207224 0.167273 0.171871 -0.00000 0.1244 -0.3767 0.6613 0.7712 -179.4623 -163.1555 -166.9837 -10.0057 11.4740 2.5415 -9.5952 6.7117 2.8835 -10.0057 11.4740 2.5415 -289.4292 15.2289 25.9367 9.8387 -76.9263 -33.6615 -28.5193 19.1260 -17.5058 -21.4477 -17730.5565 -2873.8681 -1504.5035 55.9261 202.5609 -92.6015 58.4024 77.7111 3.5713 -3010.8460 -3075.5927 -767.5330 -43.7201 66.6306 -27.8877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 APULGAR 2022-05-01T00:00:00.000 0 Single Point enoxystrobin CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8761008 RMSD=3.499e-09 Dipole=0.1100126,-0.2806439,0.0345617 Quadrupole=-0.9287803,-4.0382955,4.9670758,-11.7023839,-3.0789789,-2.1276236 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2142345908 2.04588788 2.2847510809 0 -2.1408448377 0.3774458358 -2.1474631759 0 -4.18050852 -2.0035074665 -1.5817781156 0 -0.6806766653 -1.1346037343 1.4144931272 0 -2.2810591251 -3.1935281972 -1.7898723942 0 -1.0585361826 0.9278066598 -1.4560371807 0 -3.6797118399 0.7210519811 -0.2155144702 0 -3.2971027523 -0.4288099206 0.5043553727 0 -3.3635112095 0.9580242533 -1.6789379772 0 -4.4408821741 1.7024655432 0.4294480766 0 -3.6866664121 -0.5445278268 1.8469589822 0 -2.4672003018 -1.5254350939 -0.0701606855 0 -4.834896894 1.5663873063 1.7576503222 0 -4.4515860578 0.4341712833 2.4734961022 0 -2.9246851209 -2.3265942339 -1.2135443684 0 -1.2453207545 -1.828027545 0.4207844295 0 3.5702500835 0.7986564835 -0.1632863089 0 0.0591704023 0.3263608333 -1.6998944665 0 2.4341989433 0.3557215663 -0.9745726896 0 1.1817654203 0.8471190808 -0.9273961123 0 4.8401330456 0.2562610829 -0.4241232857 0 3.4561038729 1.7339895545 0.8818997399 0 0.2408035307 -0.8275892575 -2.6448885545 0 5.9590824337 0.6313396041 0.3135489698 0 4.5625270548 2.1183664473 1.6279193981 0 5.8063785553 1.5622195407 1.3343937869 0 -4.7093006283 -2.6794675233 -2.7408711771 0 0.6305874305 -1.5715698884 1.8299667052 0 -4.1238892842 0.4914623542 -2.3099071016 0 -3.3540980857 2.0326963908 -1.8851066703 0 -4.7228730736 2.5947226271 -0.1211219548 0 -3.3851004728 -1.4270877369 2.4001591541 0 -5.4258705858 2.3431964995 2.2305518694 0 -4.7421021277 0.3135349469 3.5114078712 0 -0.6674067737 -2.6482318567 0.0037848679 0 2.6593032002 -0.4523441002 -1.6645584871 0 0.9301311974 1.6623243658 -0.2562296403 0 4.9553897411 -0.471125237 -1.2209046398 0 2.4929205322 2.1654790899 1.1263737395 0 0.6520775583 -1.689559811 -2.1137198126 0 -0.6955610946 -1.1224638181 -3.1097774069 0 0.9548080448 -0.5543439846 -3.4277344588 0 6.9306038535 0.2048973394 0.0969187817 0 4.4601169057 2.8377537827 2.4309667538 0 -4.7652331555 -3.7554061988 -2.5661703653 0 -4.0869985559 -2.4788094949 -3.6151152747 0 -5.7070669992 -2.2685276356 -2.8841112425 0 1.3138031866 -1.5981916833 0.9783886657 0 0.5670596388 -2.5566679098 2.3000073435 0 0.9769998924 -0.8357817927 2.5535264949